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 0.014 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 abe1213 gumbart Info: Running on 16 processors. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0392389 s Did not find +devices i,j,k,... argument, using all Pe 0 sharing CUDA device 0 first 0 next 2 Pe 0 physical rank 0 binding to CUDA device 0 on abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 4 sharing CUDA device 0 first 0 next 6 Pe 4 physical rank 4 binding to CUDA device 0 on abe1213: '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 abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 7 sharing CUDA device 1 first 1 next 1 Pe 6 sharing CUDA device 0 first 0 next 0 Pe 7 physical rank 7 binding to CUDA device 1 on abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 2 sharing CUDA device 0 first 0 next 4 Pe 6 physical rank 6 binding to CUDA device 0 on abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 1 sharing CUDA device 1 first 1 next 3 Pe 5 sharing CUDA device 1 first 1 next 7 Pe 1 physical rank 1 binding to CUDA device 1 on abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 2 physical rank 2 binding to CUDA device 0 on abe1213: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 5 physical rank 5 binding to CUDA device 1 on abe1213: '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 AmtB-smd01C.conf Pe 9 sharing CUDA device 1 first 9 next 11 Pe 9 physical rank 1 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 13 sharing CUDA device 1 first 9 next 15 Pe 8 sharing CUDA device 0 first 8 next 10 Pe 13 physical rank 5 binding to CUDA device 1 on abe1208: '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 abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 10 sharing CUDA device 0 first 8 next 12 Pe 8 physical rank 0 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 11 sharing CUDA device 1 first 9 next 13 Pe 11 physical rank 3 binding to CUDA device 1 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 12 sharing CUDA device 0 first 8 next 14 Pe 14 sharing CUDA device 0 first 8 next 8 Pe 12 physical rank 4 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 10 physical rank 2 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 Pe 14 physical rank 6 binding to CUDA device 0 on abe1208: 'Tesla T10 Processor' Mem: 4095MB Rev: 1.3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE AmtB-smd01B.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 3768000 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 70.192 0 0 Info: PERIODIC CELL BASIS 2 0 69.2876 0 Info: PERIODIC CELL BASIS 3 0 0 93.4597 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 AmtB-smd01B.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-smd01C.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 3769000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME AmtB-smd01C.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME AmtB-smd01C Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME AmtB-smd01C.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 -0.000104181 -0.000104181 -0.000104181 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 1282675804 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 AmtB-smd01B.restart.coor Info: FIRST TIMESTEP 3768000 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: 0.838779 Info: TIME FOR READING PDB FILE: 0.180848 Info: Info: Reading from binary file AmtB-smd01B.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 = 1.03906 g/cm^3 Info: ATOM DENSITY = 0.103682 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 3.95652 s, 148.809 MB of memory in use Info: Startup phase 0 took 0.00498796 s, 148.809 MB of memory in use Info: Startup phase 1 took 0.170785 s, 156.598 MB of memory in use Info: Startup phase 2 took 0.00109291 s, 156.598 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 AmtB-smd01B.restart.vel Info: REMOVING COM VELOCITY -0.0179811 -0.0446736 0.00742638 Info: LARGEST PATCH (29) HAS 650 ATOMS Info: Startup phase 3 took 0.0607662 s, 163.355 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 0.00323391 s, 163.355 MB of memory in use Info: Startup phase 5 took 0.00865889 s, 163.355 MB of memory in use LDB: Measuring processor speeds ...Namd Central LB beign created... Done. Info: Startup phase 6 took 1.20703 s, 163.355 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-smd01C.restart.colvars.state". colvars: The final output state file will be "AmtB-smd01C.colvars.state". colvars: The trajectory file will be "AmtB-smd01C.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 0.58842 s, 163.387 MB of memory in use Info: Startup phase 8 took 0.000150919 s, 163.387 MB of memory in use Info: Finished startup at 6.00165 s, 163.387 MB of memory in use TCL: Running for 232000 steps SMD 3768000 -9.14157 -7.36079 -32.4471 -0 -0 50.4025 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768000 -11145.5 -576.03 101.445 -576.03 -11551.2 167.249 115.513 154.126 -13548.5 GPRESSURE: 3768000 1168.31 -166.023 105.468 -206.456 768.41 54.9026 196.612 38.8576 -1067.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3768000 6411.4410 12206.8743 5007.6403 229.4471 -114078.3311 1636.3019 1.6751 0.0000 35470.2840 -53114.6675 310.7686 -88584.9515 -52927.7434 310.7686 -12081.7297 289.5923 454535.1966 -12081.7297 289.5923 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 8.43546 LDB: ============== END OF LOAD BALANCING =============== 8.43597 SMD 3768100 -8.64854 -7.3078 -32.2936 0 0 -3.25474 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768100 -11291.1 -528.175 46.7669 -528.175 -11885.8 155.896 61.6582 144.502 -14123.8 GPRESSURE: 3768100 896.39 -358.616 170.592 -317.789 398.059 -10.6419 116.651 -94.663 -1463.61 PRESSAVG: 3768100 843.632 -43.8829 -2.20449 -43.8829 344.578 133.933 12.5525 118.408 -1141.45 GPRESSAVG: 3768100 847.033 -59.3778 -11.1049 -42.9513 341.188 134.76 19.4271 109.174 -1144.24 Info: Initial time: 16 CPUs 0.0233584 s/step 0.270351 days/ns 166.871 MB memory ENERGY: 3768100 6384.4813 12243.2026 5038.9066 260.4958 -113444.0063 1214.8663 2.0005 0.0000 35259.2231 -53040.8300 308.9194 -88300.0531 -52859.3388 309.6124 -12433.5651 -56.3859 455869.6505 15.5861 14.6606 LDB: ============= START OF LOAD BALANCING ============== 10.7577 LDB: TIME 10.7744 LOAD: AVG 1.47652 MAX 1.63971 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.21607 LDB: TIME 10.775 LOAD: AVG 1.47652 MAX 1.47721 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 TorusLB 1.21607 LDB: TIME 10.7751 LOAD: AVG 1.47652 MAX 1.47721 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 TorusLB 1.21607 LDB: ============== END OF LOAD BALANCING =============== 10.7823 SMD 3768200 -9.01341 -7.01341 -32.0684 0 0 -81.8489 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768200 -11532.5 1.24728 -471.171 1.24728 -11490.7 182.119 -455.215 162.712 -13469.4 GPRESSURE: 3768200 683.949 28.9258 -241.394 -39.592 730.379 139.684 -176.625 -88.3033 -863.823 PRESSAVG: 3768200 764.106 -46.7806 72.6051 -46.7806 445.545 46.9322 89.8808 33.1833 -1170.72 GPRESSAVG: 3768200 751.211 -51.6464 75.0204 -44.3171 447.955 60.2234 88.1041 28.0409 -1165.87 Info: Initial time: 16 CPUs 0.0232752 s/step 0.269389 days/ns 167.961 MB memory ENERGY: 3768200 6387.9842 12296.8252 4978.4960 239.4642 -113659.1929 1392.4108 2.9645 0.0000 35294.8535 -53066.1945 309.2316 -88361.0480 -52878.2978 309.0988 -12164.2182 183.5017 455385.5022 12.9756 11.0985 LDB: ============= START OF LOAD BALANCING ============== 13.1225 LDB: TIME 13.1235 LOAD: AVG 1.59076 MAX 1.647 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.30881 LDB: TIME 13.1237 LOAD: AVG 1.59076 MAX 1.647 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.30881 LDB: ============== END OF LOAD BALANCING =============== 13.1251 SMD 3768300 -9.09 -7.25173 -32.2526 0 0 -18.2076 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768300 -11644.7 247.292 -293.012 247.292 -12283.4 64.7175 -273.687 50.785 -13870.9 GPRESSURE: 3768300 355.006 212.881 -289.731 88.5118 148.079 -100.158 -216.233 -157.229 -1629.03 PRESSAVG: 3768300 800.998 -71.6524 -33.6399 -71.6524 418.822 71.459 -14.1699 51.5229 -1193.15 GPRESSAVG: 3768300 802.211 -60.4942 -38.1437 -71.5416 417.739 59.3161 -22.3618 52.471 -1199.76 Info: Initial time: 16 CPUs 0.0233292 s/step 0.270013 days/ns 168.285 MB memory ENERGY: 3768300 6429.7350 12290.9105 5030.6149 238.6545 -113380.2580 1048.6901 2.8895 0.0000 35172.3829 -53166.3805 308.1585 -88338.7634 -52979.0900 308.9058 -12599.6714 -375.3134 456247.8051 8.8892 6.7290 LDB: ============= START OF LOAD BALANCING ============== 15.4409 LDB: TIME 15.4419 LOAD: AVG 1.58598 MAX 1.65816 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.30416 LDB: TIME 15.4421 LOAD: AVG 1.58598 MAX 1.65816 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.30416 LDB: ============== END OF LOAD BALANCING =============== 15.4435 SMD 3768400 -9.13524 -7.328 -32.4197 -0 -0 39.5149 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768400 -10854.3 176.602 202.21 176.602 -11931.6 177.317 211.692 177.648 -12571.5 GPRESSURE: 3768400 1236.02 -54.1228 43.386 53.2607 486.829 12.2925 115.581 87.1335 -700.401 PRESSAVG: 3768400 777.594 -34.4304 22.52 -34.4304 380.455 68.2203 35.7357 58.1549 -1192.48 GPRESSAVG: 3768400 782.263 -32.1985 29.7367 -35.8985 381.64 78.1056 27.5785 64.3839 -1191.75 Info: Benchmark time: 16 CPUs 0.0231568 s/step 0.268019 days/ns 168.477 MB memory ENERGY: 3768400 6369.5403 12395.9187 4984.7473 252.2281 -113795.3397 1460.2539 0.5454 0.0000 35111.6469 -53220.4589 307.6264 -88332.1058 -53038.5640 309.4994 -11785.8198 340.8152 455277.8127 -11.4758 -9.2812 SMD 3768500 -9.25443 -7.37766 -32.4235 -0 -0 40.4736 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768500 -11765.3 55.8524 -254.854 55.8524 -12381.5 24.0772 -249.791 23.1184 -13473.5 GPRESSURE: 3768500 525.211 -236.84 -101.954 -198.559 19.0622 54.2768 -145.979 65.7287 -1396.06 PRESSAVG: 3768500 764.677 64.1954 39.8572 64.1954 404.799 41.2396 46.2462 43.0675 -1060.35 GPRESSAVG: 3768500 770.629 65.8325 35.0075 64.2921 401.701 45.2074 54.5669 42.6726 -1058.95 Info: Benchmark time: 16 CPUs 0.023158 s/step 0.268033 days/ns 168.477 MB memory ENERGY: 3768500 6356.7999 12218.4541 4954.5867 255.0762 -113424.1519 1131.4604 1.0379 0.0000 35282.8738 -53223.8629 309.1266 -88506.7367 -53037.3243 309.4532 -12540.1066 -283.9295 455125.4049 36.3738 37.7949 SMD 3768600 -9.43426 -7.346 -32.5015 -0 -0 67.2259 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768600 -11003.6 -175.46 90.6379 -175.46 -12239.3 -90.6797 96.5254 -91.0852 -12870.9 GPRESSURE: 3768600 1146.82 -236.87 90.1597 -144.44 489.235 -30.3571 224.179 95.0542 -789.076 PRESSAVG: 3768600 895.089 -6.00851 -124.51 -6.00851 242.709 51.4454 -119.005 50.9187 -1145.52 GPRESSAVG: 3768600 893.299 -10.3046 -109.137 -2.09028 239.325 44.4598 -120.021 53.9724 -1142.06 Info: Benchmark time: 16 CPUs 0.0233294 s/step 0.270016 days/ns 168.477 MB memory ENERGY: 3768600 6384.4424 12356.2711 4980.3469 237.3152 -113741.2974 1436.8948 0.6392 0.0000 35122.5380 -53222.8498 307.7218 -88345.3877 -53032.0928 308.3536 -12037.9121 282.3248 454384.3427 -2.5755 -3.1453 SMD 3768700 -9.33636 -7.55158 -32.8584 -0 -0 190.848 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768700 -11288.3 181.576 -38.3137 181.576 -12570.2 64.4812 -28.4536 64.479 -13420.1 GPRESSURE: 3768700 730.34 141.4 -137.881 -0.311783 -52.2419 97.3473 -138.509 113.692 -1312.15 PRESSAVG: 3768700 830.336 124.85 -47.8027 124.85 278.516 -39.6813 -40.01 -42.2922 -1086.12 GPRESSAVG: 3768700 828.69 127.941 -51.6443 120.593 285.766 -38.2526 -40.7257 -49.4118 -1089.85 ENERGY: 3768700 6381.3821 12298.5093 4930.2909 238.8752 -113547.6026 1182.3810 1.0694 0.0000 35350.7190 -53164.3757 309.7210 -88515.0947 -52973.0210 309.5006 -12426.1903 -211.3506 455853.3595 7.5776 8.2030 SMD 3768800 -9.632 -7.63979 -32.885 0 -0 199.735 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768800 -11353.5 127.288 188.528 127.288 -11904.2 -204.528 203.945 -219.075 -13720.1 GPRESSURE: 3768800 921.367 102.688 178.023 24.1887 162.251 -49.4573 86.1877 69.5154 -1478.34 PRESSAVG: 3768800 824.088 92.0817 -57.1938 92.0817 343.295 -56.0412 -48.9326 -65.1839 -1208.28 GPRESSAVG: 3768800 830.367 84.5325 -70.9394 97.0207 338.345 -57.4225 -48.4601 -63.8277 -1203.76 ENERGY: 3768800 6334.3561 12328.9170 5068.0466 245.9379 -113570.2411 1292.0189 1.6457 0.0000 35012.8917 -53286.4271 306.7612 -88299.3188 -53100.2644 309.4634 -12325.9216 -131.5748 456394.9618 -13.6331 -11.6840 SMD 3768900 -8.84562 -7.82497 -32.7797 -0 -0 162.815 Warning: Pressure tensor is incorrect. CUDA currently evaluates scalar pressure only. PRESSURE: 3768900 -11415.5 -38.4155 -97.2153 -38.4155 -11587.6 -64.9242 -86.4093 -81.3914 -13159 GPRESSURE: 3768900 982.401 162.021 -35.4311 -3.26595 674.231 204.002 -50.0615 -7.98126 -675.145 PRESSAVG: 3768900 722.867 28.8685 25.4363 28.8685 388.675 -8.50205 41.9044 -22.8989 -1188.65 GPRESSAVG: 3768900 712.552 28.9955 26.014 29.4808 393.265 -6.57151 40.893 -28.3808 -1191.39 ENERGY: 3768900 6359.5780 12318.6217 4959.6863 228.8666 -113979.3087 1533.4763 1.0281 0.0000 35300.0523 -53277.9994 309.2771 -88578.0517 -53090.8126 309.2368 -12054.0308 327.1625 455051.1586 -25.7043 -28.5255 SMD 3769000 -8.38912 -8.25544 -32.6404 -0 -0 114.09 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3769000 -10872.3 325.559 375.966 325.559 -12203.6 224.967 377.176 217.971 -13989.2 GPRESSURE: 3769000 1074.61 141.888 196.442 151.53 168.373 170.66 402.906 355.501 -1337.99 PRESSAVG: 3769000 837.945 50.1273 33.215 50.1273 358.415 58.0195 41.3108 44.178 -1262.57 GPRESSAVG: 3769000 840.011 61.3772 42.371 57.9034 360.468 52.1204 52.0986 46.3384 -1261.24 TIMING: 3769000 CPU: 23.5002, 0.0232604/step Wall: 23.5002, 0.0232604/step, 1.49254 hours remaining, 172.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3769000 6392.7451 12325.3714 4995.6334 257.0378 -113804.8069 1405.9222 0.5078 0.0000 35178.8246 -53248.7646 308.2150 -88427.5892 -53058.8568 309.7276 -12355.0018 -31.6685 454974.5068 -22.0707 -20.2520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3769000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 3769000 WRITING COORDINATES TO RESTART FILE AT STEP 3769000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3769000 FINISHED WRITING RESTART VELOCITIES SMD 3769100 -8.25318 -8.20141 -32.7882 -0 -0 165.081 PRESSURE: 3769100 -11853.3 248.183 185.17 248.183 -12345.1 81.6084 189.489 76.6699 -13508.7 GPRESSURE: 3769100 336.855 198.803 -27.0672 152.31 -51.0305 273.682 -165.699 136.228 -1608.02 PRESSAVG: 3769100 972.988 78.9941 68.3885 78.9941 332.61 41.2218 70.6952 33.7569 -1190.77 GPRESSAVG: 3769100 970.004 68.9261 68.7644 64.5883 329.295 48.2322 63.0573 29.9582 -1195.09 ENERGY: 3769100 6398.3813 12331.6953 4980.8740 252.4957 -113603.4914 1131.3428 0.1887 0.0000 35274.3281 -53234.1855 309.0517 -88508.5136 -53045.9980 308.7968 -12569.0716 -440.7327 455493.9588 38.2762 34.7366 SMD 3769200 -8.18817 -8.40975 -32.66 -0 -0 120.186 PRESSURE: 3769200 -10958.1 -168.757 108.401 -168.757 -11233.5 -205.469 119.774 -202.211 -12849.9 GPRESSURE: 3769200 1295.28 98.2954 -8.60702 -9.71365 1142.02 -2.80707 152.746 -77.896 -644.132 PRESSAVG: 3769200 806.368 104.274 53.9917 104.274 287.174 64.675 62.0901 65.2289 -1172.32 GPRESSAVG: 3769200 812.372 111.642 45.8916 107.027 286.279 71.561 59.0762 78.1558 -1168.78 ENERGY: 3769200 6432.0304 12288.2122 4970.9937 251.2199 -113274.8781 1071.9750 0.9137 0.0000 35094.8533 -53164.6800 307.4793 -88259.5332 -52976.6596 308.7676 -11680.5314 597.7237 454844.2226 -26.2595 -23.3768 SMD 3769300 -7.91681 -8.59562 -32.6787 -0 -0 126.339 PRESSURE: 3769300 -11530.4 167.853 379.266 167.853 -12036.7 123.613 396.059 131.445 -13443.6 GPRESSURE: 3769300 438.45 68.7093 187.508 161.249 245.371 -37.7316 151.286 -50.642 -1336 PRESSAVG: 3769300 796.61 81.1797 41.8917 81.1797 291.993 44.1676 56.6979 49.3492 -1172.17 GPRESSAVG: 3769300 789.829 77.767 47.7928 85.6248 292.646 34.5688 53.2377 43.2423 -1171.67 ENERGY: 3769300 6484.6940 12235.7500 5003.1491 249.0115 -113525.7207 1236.3526 1.2244 0.0000 35193.9091 -53121.6300 308.3471 -88315.5392 -52935.9218 308.7304 -12336.8956 -217.3924 455442.3555 -27.8570 -29.7307 SMD 3769400 -8.13715 -8.24143 -32.6186 -0 -0 105.116 PRESSURE: 3769400 -11468.2 24.5669 -64.9824 24.5669 -11327 255.644 -50.7353 259.76 -13256.5 GPRESSURE: 3769400 585.02 -275.519 -25.0797 -80.7754 535.588 88.1963 -178.077 125.163 -1027.88 PRESSAVG: 3769400 757.125 23.3469 35.5795 23.3469 396.503 49.6455 52.8578 58.1206 -1144.09 GPRESSAVG: 3769400 751.338 29.2638 29.7876 17.6466 401.018 49.8425 63.6114 50.6552 -1133.5 ENERGY: 3769400 6450.0673 12239.2616 4954.6779 224.6497 -113449.0327 1203.2729 0.9795 0.0000 35287.3446 -53088.7790 309.1658 -88376.1236 -52898.9379 309.0564 -12017.2210 30.9105 455605.5204 3.1804 6.2835 SMD 3769500 -8.20423 -7.8496 -32.2788 0 0 -13.271 PRESSURE: 3769500 -11370.5 75.6528 -6.41762 75.6528 -11729.8 -31.4187 5.20982 -26.2649 -13248.4 GPRESSURE: 3769500 875.145 -141.021 41.2881 25.0832 622.502 224.2 104.973 321.959 -1011.19 PRESSAVG: 3769500 709.43 -64.8547 -48.7488 -64.8547 422.243 38.6034 -35.9679 42.4115 -1206 GPRESSAVG: 3769500 718.52 -72.7362 -44.5243 -57.9013 420.689 32.2313 -40.0446 56.439 -1207.84 ENERGY: 3769500 6427.5033 12313.0335 5005.0657 234.0764 -113567.8596 1321.8732 0.9854 0.0000 35232.1335 -53033.1886 308.6820 -88265.3221 -52845.7060 308.7997 -12116.2342 162.1524 454803.5073 -24.7757 -22.8777 SMD 3769600 -8.58286 -7.76158 -32.2925 0 0 -8.85531 PRESSURE: 3769600 -11027.9 155.636 74.7666 155.636 -11664.1 -205.441 85.8734 -194.442 -13363.4 GPRESSURE: 3769600 1102.11 31.2794 17.1878 120.515 716.611 3.27795 128.09 36.6732 -1088.44 PRESSAVG: 3769600 667.117 -5.46076 40.7401 -5.46076 386.039 46.8408 52.5028 54.9663 -1154.77 GPRESSAVG: 3769600 668.87 -5.06955 49.6706 -11.0642 382.773 61.9366 58.1051 47.7983 -1162.89 ENERGY: 3769600 6362.7284 12222.0101 4993.5978 242.5310 -113606.9755 1222.4398 1.0707 0.0000 35379.3802 -53183.2175 309.9721 -88562.5977 -52989.2076 309.6064 -12018.4560 243.4267 453691.6266 -33.8713 -37.0827 SMD 3769700 -8.43727 -7.50725 -31.8934 0 0 -147.847 PRESSURE: 3769700 -11759.9 125.528 -134.846 125.528 -12214.5 24.8797 -120.109 36.0175 -13861.1 GPRESSURE: 3769700 479.445 294.67 -135.677 107.825 55.8338 -98.0124 -41.3003 61.0421 -1633.26 PRESSAVG: 3769700 756.999 97.5278 90.086 97.5278 417.975 146.082 103.665 157.443 -1106.2 GPRESSAVG: 3769700 754.681 107.521 80.6094 91.5328 420.936 136.776 96.214 154.212 -1106.91 ENERGY: 3769700 6397.2612 12244.5760 4986.0648 237.4089 -113169.9142 885.5694 1.4676 0.0000 35174.7093 -53242.8569 308.1789 -88417.5662 -53050.0028 309.0355 -12611.8494 -365.9930 455611.9174 22.9257 22.9033 SMD 3769800 -8.10359 -7.23528 -32.1272 0 0 -66.9884 PRESSURE: 3769800 -11628.4 168.109 158.516 168.109 -12035.9 -74.305 176.277 -62.1329 -13988.5 GPRESSURE: 3769800 749.073 220.605 101.141 61.8033 374.41 -77.1573 279.621 -212.516 -1240.44 PRESSAVG: 3769800 736.72 29.7599 -13.414 29.7599 338.672 -0.250392 2.96615 9.57054 -1155.61 GPRESSAVG: 3769800 743.077 30.522 -7.44118 34.3067 331.001 4.57917 -3.69505 4.96759 -1147.12 ENERGY: 3769800 6470.5491 12313.4884 4996.8115 249.8108 -113603.7418 1123.1754 3.3245 0.0000 35346.6209 -53099.9611 309.6851 -88446.5820 -52907.4696 308.8663 -12550.9225 -38.9848 453695.2300 -26.7380 -24.3473 SMD 3769900 -7.85793 -7.31759 -32.1229 0 0 -68.8116 PRESSURE: 3769900 -11766.2 -170.57 -146.915 -170.57 -12267 22.1208 -124.505 26.0003 -13751.6 GPRESSURE: 3769900 456.49 -352.053 -57.7869 -310.71 54.9203 123.094 14.0799 124.921 -1372.03 PRESSAVG: 3769900 762.604 82.356 10.8944 82.356 458.865 -10.7195 28.5001 -2.09744 -1171.16 GPRESSAVG: 3769900 762.585 65.4367 -0.0498295 87.3138 461.665 -13.0938 32.27 10.958 -1180.36 ENERGY: 3769900 6494.9845 12210.2784 4979.4739 226.8604 -113397.3707 1152.1944 3.0069 0.0000 35100.9185 -53229.6537 307.5324 -88330.5723 -53045.9450 309.1632 -12594.9499 -286.8746 455400.1485 16.7686 14.6311 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3770000 -8.15456 -7.43483 -32.6088 -0 -0 99.644 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3770000 -11683.4 -296.149 69.7395 -296.149 -11762.7 405.254 89.1006 405.455 -14063.9 GPRESSURE: 3770000 481.492 -306.388 69.4525 -270.456 513.826 269.639 88.8921 253.93 -1477.47 PRESSAVG: 3770000 711.524 -32.4095 -70.8519 -32.4095 372.968 29.3727 -52.1999 30.0217 -1109.79 GPRESSAVG: 3770000 714.641 -30.9115 -63.9452 -26.1861 366.614 27.5254 -44.7627 26.2922 -1114.48 TIMING: 3770000 CPU: 46.8295, 0.0233293/step Wall: 46.8295, 0.0233293/step, 1.49048 hours remaining, 173.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770000 6487.9655 12215.8746 4946.1124 233.6252 -113653.7433 1351.8639 2.3037 0.0000 35227.4864 -53188.5115 308.6413 -88415.9979 -53002.4277 308.5105 -12503.3552 -160.7192 455168.9821 -8.4340 -11.0745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 WRITING COORDINATES TO DCD FILE AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES SMD 3770100 -8.16771 -7.69758 -32.4874 -0 -0 57.122 PRESSURE: 3770100 -11316.6 -243.268 139.081 -243.268 -11566.2 612.835 161.726 617.086 -13554.7 GPRESSURE: 3770100 1163.82 -64.1594 140.865 -49.9781 796.428 288.894 326.177 387.913 -993.502 PRESSAVG: 3770100 702.767 -17.753 -16.4078 -17.753 489.184 66.4594 5.3376 69.295 -1191.56 GPRESSAVG: 3770100 700.786 -8.14075 -15.5809 -27.4143 499.895 61.6502 -4.093 68.3026 -1191.55 ENERGY: 3770100 6386.0567 12312.3599 4984.3169 256.8459 -113769.0315 1522.5133 2.5859 0.0000 35121.8217 -53182.5312 307.7156 -88304.3529 -53004.0563 309.5384 -12145.8594 322.2471 454060.5893 0.1300 3.0448 SMD 3770200 -8.55759 -8.03915 -33.1036 -0 -0 270.83 PRESSURE: 3770200 -11599.7 226.272 23.4984 226.272 -12176.2 97.3024 44.0507 101.876 -13133.6 GPRESSURE: 3770200 1006.43 38.8027 2.90772 303.226 117.042 -10.6658 152.445 -189.411 -1047.97 PRESSAVG: 3770200 624.829 -45.6346 19.7266 -45.6346 412.181 45.4537 41.4451 51.9529 -1124.12 GPRESSAVG: 3770200 621.067 -47.4064 15.5096 -47.0321 417.289 40.5829 43.5621 41.9412 -1118.16 ENERGY: 3770200 6405.6867 12156.4884 4953.3139 229.9148 -113566.0305 1359.1284 2.6651 0.0000 35226.9175 -53231.9156 308.6363 -88458.8331 -53042.3812 309.3622 -12303.1712 25.1693 455535.5125 -29.0365 -26.6009 SMD 3770300 -8.23589 -7.84627 -33.0165 -0 -0 240.236 PRESSURE: 3770300 -11682.2 345.82 -109.744 345.82 -11892 41.9951 -87.5856 43.7772 -13412.3 GPRESSURE: 3770300 602.524 296.462 -43.7473 346.312 591.573 -0.565887 -59.225 -105.993 -1412.8 PRESSAVG: 3770300 798.792 6.03466 101.196 6.03466 343.201 14.7269 122.868 19.0132 -1140.49 GPRESSAVG: 3770300 785.001 4.65604 104.312 5.5373 339.32 20.6061 131.363 25.2772 -1143.73 ENERGY: 3770300 6360.5048 12099.8647 4960.1955 230.2608 -113552.1765 1438.5310 2.4746 0.0000 35318.5710 -53141.7742 309.4394 -88460.3452 -52952.6265 309.1704 -12328.8495 -72.9007 456204.3570 0.5012 -6.4704 SMD 3770400 -8.03164 -7.6203 -32.9441 -0 -0 214.733 PRESSURE: 3770400 -11155.9 -161.002 451.241 -161.002 -11469 345.976 469.568 341.357 -12854.2 GPRESSURE: 3770400 905.788 63.7199 246.398 17.4743 844.51 72.1173 199.237 175.548 -900.95 PRESSAVG: 3770400 764.505 -23.5898 42.3217 -23.5898 424.957 140.789 63.9017 139.557 -1255.69 GPRESSAVG: 3770400 771.393 -22.6649 41.5513 -9.62529 423.308 151.56 64.6388 133.395 -1257.97 ENERGY: 3770400 6361.4451 12283.2169 4968.9598 258.3756 -113596.4594 1515.8078 2.2628 0.0000 35085.8167 -53120.5748 307.4001 -88206.3915 -52931.4546 309.1170 -11826.3368 283.1161 456142.7613 -22.0744 -21.0911 SMD 3770500 -8.47368 -7.62214 -32.8261 -0 -0 173.393 PRESSURE: 3770500 -11910.1 -57.6226 -51.9629 -57.6226 -12008.1 217.852 -32.6369 220.118 -14000.5 GPRESSURE: 3770500 172.697 33.8958 -246.382 57.4825 131.84 174.402 118.628 116.821 -1985.55 PRESSAVG: 3770500 707.711 90.8412 91.1888 90.8412 425.882 172.522 110.13 168.521 -1176.52 GPRESSAVG: 3770500 706.215 90.973 88.9226 74.9071 422.595 169.621 105.222 177.697 -1171.36 ENERGY: 3770500 6443.4040 12167.0542 5000.7853 241.5148 -113281.6163 1095.6251 2.5798 0.0000 35264.3501 -53066.3031 308.9643 -88330.6532 -52873.6417 308.3676 -12639.5295 -560.3365 456640.0170 -14.3080 -14.1825 SMD 3770600 -8.68961 -7.47797 -32.9413 -0 -0 213.067 PRESSURE: 3770600 -10916.2 -95.3026 209.652 -95.3026 -11356.5 214.201 221.334 211.903 -13042.7 GPRESSURE: 3770600 954.223 -2.86174 229.658 155.019 986.554 -65.0726 195.182 129.263 -994.833 PRESSAVG: 3770600 728.232 23.6755 15.764 23.6755 401.805 186.994 31.0155 187.111 -1123.65 GPRESSAVG: 3770600 730.349 12.6961 25.6573 39.8184 402.289 185.527 27.1927 184.693 -1113.58 ENERGY: 3770600 6378.3836 12221.6657 4975.7068 251.8618 -113732.8736 1484.2397 2.2406 0.0000 35420.1816 -52998.5937 310.3296 -88418.7753 -52808.9131 310.2524 -11771.8102 315.3144 456091.9347 2.1301 6.3515 SMD 3770700 -8.87784 -7.1636 -32.6697 -0 -0 118.345 PRESSURE: 3770700 -11321 251.24 -429.123 251.24 -11676.2 385.811 -414.644 384.572 -12965.1 GPRESSURE: 3770700 949.793 161.078 -155.418 169.565 571.942 283.504 -132.194 333.646 -1101.18 PRESSAVG: 3770700 662.158 140.026 44.2411 140.026 410.383 187.464 56.9235 185.408 -1099.53 GPRESSAVG: 3770700 667.104 154.988 34.4183 125.692 413.913 178.672 73.5381 194.646 -1105.18 ENERGY: 3770700 6375.9715 12224.8835 4981.8536 257.2394 -113286.6264 1113.6703 1.9840 0.0000 35303.9308 -53027.0934 309.3111 -88331.0241 -52830.2573 309.2708 -11987.4367 140.1840 456667.2315 -8.9976 -8.0532 SMD 3770800 -8.98568 -7.32548 -32.6845 -0 -0 123.141 PRESSURE: 3770800 -11373 -185.295 -200.134 -185.295 -12200.8 168.487 -179.902 167.184 -12716.3 GPRESSURE: 3770800 1116.55 -63.7171 -5.18657 -37.0053 345.129 -4.22882 80.1287 112.719 -705.121 PRESSAVG: 3770800 723.895 15.247 -27.1002 15.247 312.847 165.347 -9.92886 162.408 -1098.4 GPRESSAVG: 3770800 731.206 10.9554 -34.688 19.7585 314.981 170.441 -24.2864 165.133 -1098.56 ENERGY: 3770800 6436.0052 12189.7329 4961.1420 230.6407 -113602.4891 1386.7976 2.1191 0.0000 35268.5703 -53127.4813 309.0013 -88396.0515 -52938.3048 309.3935 -12096.6838 252.1865 456005.8076 -20.5535 -17.4577 SMD 3770900 -8.57546 -8.02994 -32.7625 -0 -0 149.895 PRESSURE: 3770900 -11971 182.403 -90.9133 182.403 -12972.4 249.05 -70.6932 245.187 -13788.6 GPRESSURE: 3770900 429.304 59.1309 -9.41172 91.932 -194.941 -143.051 11.5351 -81.4177 -1453.49 PRESSAVG: 3770900 771.26 87.7265 -18.1459 87.7265 272.144 163.783 0.195144 161.886 -990.679 GPRESSAVG: 3770900 766.783 79.6608 -10.2044 83.0669 273.999 165.865 4.30383 155.124 -994.341 ENERGY: 3770900 6463.7139 12349.2078 5008.7202 236.8015 -113580.8746 1304.0339 1.9327 0.0000 35097.2154 -53119.2492 307.5000 -88216.4646 -52936.6697 309.6570 -12910.6562 -406.3765 457514.5786 17.5751 15.4805 SMD 3771000 -8.55359 -8.64313 -32.9437 -0 -0 212.518 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3771000 -11766.4 244.724 -109.935 244.724 -12116.5 284.25 -94.2548 271.709 -13662.2 GPRESSURE: 3771000 692.129 44.8436 12.5469 146.901 418.606 244.736 -93.661 75.1015 -1321.17 PRESSAVG: 3771000 777.341 -22.0373 -9.20855 -22.0373 259.833 72.5894 9.3491 63.028 -1106.77 GPRESSAVG: 3771000 772.617 -14.1598 -8.17734 -26.5585 255.018 73.7796 3.09272 57.3162 -1105.7 TIMING: 3771000 CPU: 70.0744, 0.0232449/step Wall: 70.0744, 0.0232449/step, 1.47864 hours remaining, 173.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3771000 6460.3717 12223.2446 5037.6042 261.2065 -113509.1451 1277.8268 1.4208 0.0000 35137.1535 -53110.3171 307.8499 -88247.4706 -52924.2075 308.9183 -12515.0456 -70.1456 456321.2580 -23.2002 -26.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3771000 WRITING COORDINATES TO DCD FILE AT STEP 3771000 WRITING COORDINATES TO RESTART FILE AT STEP 3771000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3771000 FINISHED WRITING RESTART VELOCITIES SMD 3771100 -8.50872 -8.57634 -32.9753 -0 -0 223.143 PRESSURE: 3771100 -11347.6 -165.799 188.018 -165.799 -11884.3 120.901 205.669 109.743 -13335.3 GPRESSURE: 3771100 671.456 -50.8772 341.166 -77.9794 170.77 156.26 238.871 0.221188 -1622.48 PRESSAVG: 3771100 895.869 67.3148 48.3116 67.3148 266.453 49.653 64.9047 36.7194 -1064.16 GPRESSAVG: 3771100 894.341 66.5756 50.6988 93.0193 259.03 53.2211 71.1739 45.7932 -1068.47 ENERGY: 3771100 6391.9934 12231.5108 5002.2001 235.4221 -113046.6327 1048.9711 1.8860 0.0000 35072.7785 -53061.8705 307.2859 -88134.6491 -52873.9702 308.5370 -12189.0822 -260.0859 456931.3632 32.7196 28.3000 SMD 3771200 -8.89533 -7.97624 -32.6181 -0 -0 98.6882 PRESSURE: 3771200 -11216.4 -55.3459 -476.245 -55.3459 -11706.4 215.754 -463.502 204.075 -13269.5 GPRESSURE: 3771200 832.992 63.1007 -175.383 -12.9078 485.999 61.1448 -169.597 58.4641 -1321.47 PRESSAVG: 3771200 909.15 106.446 -47.4674 106.446 228.87 211.616 -33.0293 197.404 -1120.58 GPRESSAVG: 3771200 907.199 100.176 -48.6887 96.7852 239.103 206.702 -23.9488 198.591 -1120.82 ENERGY: 3771200 6527.6601 12111.1865 4992.2343 238.9261 -113596.8362 1379.9710 2.0250 0.0000 35264.7866 -53080.0466 308.9681 -88344.8333 -52894.3644 309.3120 -12064.1221 -0.8254 455177.4233 5.8152 8.4947 SMD 3771300 -9.53541 -7.26407 -32.3535 -0 -0 6.41981 PRESSURE: 3771300 -10542.1 -93.3789 195.824 -93.3789 -12032.6 20.3279 206.516 8.47833 -12706.6 GPRESSURE: 3771300 1405.67 -42.5843 338.9 42.718 506.497 -93.9164 266.065 62.1733 -559.083 PRESSAVG: 3771300 772.463 -31.0558 42.1172 -31.0558 265.575 200.432 52.6395 187.64 -1053.4 GPRESSAVG: 3771300 780.653 -33.437 50.8234 -35.8182 262.327 200.965 34.9645 194.758 -1046.65 ENERGY: 3771300 6468.8037 12240.0415 4967.7865 253.4190 -113209.7855 1246.5561 2.9713 0.0000 35045.5983 -52984.6090 307.0477 -88030.2073 -52803.9936 308.3571 -11760.4350 451.0267 455001.0675 -5.1221 -1.2243 SMD 3771400 -9.78321 -6.67976 -32.18 0 0 -54.2097 PRESSURE: 3771400 -11252.5 2.98689 -209.432 2.98689 -12521.4 375.472 -196.261 372.676 -13057 GPRESSURE: 3771400 743.435 32.9626 -151.74 168.881 -10.7137 140.834 -213.735 196.327 -904.194 PRESSAVG: 3771400 893.244 -73.3001 -98.0595 -73.3001 305.623 103.451 -86.0235 98.4376 -1156.34 GPRESSAVG: 3771400 886.529 -70.3037 -106.826 -69.3842 301.725 100.484 -84.4992 94.6417 -1147.48 ENERGY: 3771400 6355.4220 12250.7254 5031.1295 264.7202 -113283.8533 1068.7601 2.5142 0.0000 35334.7386 -52975.8433 309.5810 -88310.5820 -52785.8438 308.8451 -12276.9660 -57.1577 455261.0677 14.1772 13.5905 SMD 3771500 -9.68316 -6.64007 -32.4641 0 -0 44.1439 PRESSURE: 3771500 -11381.1 414.925 110.424 414.925 -12086.8 171.397 124.565 156.439 -13260.9 GPRESSURE: 3771500 593.29 170.671 8.32423 300.849 450.64 -35.1232 365.263 215.999 -1256.84 PRESSAVG: 3771500 918.651 112.983 -78.6769 112.983 162.647 204.149 -66.1824 195.433 -1053.66 GPRESSAVG: 3771500 921.828 119.45 -71.7388 103.333 168.361 211.574 -58.1539 186.552 -1063.87 ENERGY: 3771500 6382.7905 12296.0587 5052.0280 264.2210 -113477.0625 1230.8842 2.2420 0.0000 35316.2600 -52932.5781 309.4191 -88248.8381 -52744.3290 309.1997 -12242.9157 -70.9699 455159.4040 9.2122 8.7716 SMD 3771600 -9.68977 -7.15727 -32.6353 0 -0 103.277 PRESSURE: 3771600 -11213.9 118.88 161.6 118.88 -12020.3 164.777 173.647 143.301 -13263.7 GPRESSURE: 3771600 933.992 13.1237 147.46 25.7193 390.195 -69.1451 172.889 67.9842 -827.299 PRESSAVG: 3771600 890.498 6.94744 -81.4221 6.94744 223.737 161.304 -68.1892 145.36 -1073.09 GPRESSAVG: 3771600 888.091 12.8613 -80.8216 4.67594 213.817 151.903 -73.8269 153.013 -1071.3 ENERGY: 3771600 6521.4139 12179.1639 5007.9091 233.3321 -113395.6293 1229.5262 4.2572 0.0000 35243.0565 -52976.9704 308.7777 -88220.0270 -52796.1245 309.8204 -12165.9969 165.6294 455172.3907 13.7142 10.2020 SMD 3771700 -9.92639 -7.24854 -32.847 0 -0 176.481 PRESSURE: 3771700 -11298.1 245.155 187.455 245.155 -12397.2 461.056 198.671 443.27 -13343.4 GPRESSURE: 3771700 1088.85 230.968 200.514 253.668 31.8727 388.507 101.618 88.7997 -961.005 PRESSAVG: 3771700 854.95 50.5345 16.933 50.5345 158.203 115.16 26.3954 93.8091 -1047.15 GPRESSAVG: 3771700 849.564 44.0869 14.7865 64.0034 165 115.344 29.4387 79.9739 -1037.27 ENERGY: 3771700 6503.1431 12274.2039 5013.9459 257.1984 -113773.7843 1407.9496 3.9572 0.0000 35162.2040 -53151.1823 308.0694 -88313.3862 -52967.3029 309.6033 -12346.2203 53.2377 455091.8540 -11.3325 -7.5676 SMD 3771800 -9.6392 -6.96808 -32.2139 0 0 -43.8066 PRESSURE: 3771800 -11168.9 244.811 123.591 244.811 -12253.3 89.5675 144.776 79.0813 -13425 GPRESSURE: 3771800 987.212 123.386 112.371 88.8562 -19.5592 69.4258 -47.7978 81.5701 -1143.53 PRESSAVG: 3771800 873.914 -1.32601 7.58799 -1.32601 195.664 170.757 23.1911 155.743 -1041.19 GPRESSAVG: 3771800 879.843 2.19575 8.45924 -16.5782 196.219 174.051 30.2604 165.052 -1050.19 ENERGY: 3771800 6398.4583 12276.9767 4972.5998 263.0276 -113295.8841 1092.5304 2.7068 0.0000 35154.0622 -53135.5224 307.9980 -88289.5846 -52947.7732 308.3775 -12282.4296 -58.6270 456024.8131 9.4616 8.6226 SMD 3771900 -9.21904 -6.36932 -32.2765 0 0 -22.4121 PRESSURE: 3771900 -11089.7 -19.8024 -139.503 -19.8024 -12077.3 -13.6077 -121.182 -22.1986 -13662.1 GPRESSURE: 3771900 1057.14 -65.8745 13.0854 -59.4544 301.025 80.2557 -363.14 -34.4766 -1136.1 PRESSAVG: 3771900 890.991 -98.1374 -66.3042 -98.1374 245.313 -0.0856311 -46.8498 -9.84671 -1145.55 GPRESSAVG: 3771900 894.98 -102.081 -70.8754 -94.8201 235.399 -5.67337 -59.1113 -2.78318 -1145.38 ENERGY: 3771900 6383.0865 12175.8446 4991.0099 254.0155 -113457.5771 1097.7037 2.3547 0.0000 35441.8971 -53111.6651 310.5199 -88553.5622 -52928.4160 308.9644 -12276.3743 74.0205 455373.9253 -3.0836 -4.9990 SMD 3772000 -9.18294 -6.46867 -32.469 -0 -0 44.1243 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3772000 -11106.4 -421.477 -216.819 -421.477 -11947.2 126.692 -201.685 126.471 -12899.4 GPRESSURE: 3772000 1029.01 -208.287 -318.83 -100.197 459.938 -3.67869 -184.984 16.4501 -754.221 PRESSAVG: 3772000 833.579 -163.561 -7.43949 -163.561 281.867 123.088 9.97511 112.262 -1117 GPRESSAVG: 3772000 831.063 -172.723 -1.40171 -162.12 286.317 133.946 10.7003 104.721 -1126.97 TIMING: 3772000 CPU: 93.4887, 0.0234142/step Wall: 93.4887, 0.0234142/step, 1.4829 hours remaining, 173.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3772000 6429.8263 12299.0815 4968.6353 238.9585 -113555.7933 1259.4065 1.9654 0.0000 35170.0878 -53187.8319 308.1384 -88357.9197 -53000.5291 309.0235 -11984.3359 244.9091 456015.3378 -0.5172 -3.1978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3772000 WRITING COORDINATES TO DCD FILE AT STEP 3772000 WRITING COORDINATES TO RESTART FILE AT STEP 3772000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3772000 FINISHED WRITING RESTART VELOCITIES SMD 3772100 -9.10795 -6.67845 -32.3976 -0 -0 18.9808 PRESSURE: 3772100 -11425.9 -8.59622 -22.3971 -8.59622 -12399.5 6.56939 -7.55396 12.3519 -13377.8 GPRESSURE: 3772100 780.532 206.424 -19.2353 151.178 170.497 -132.459 -102.751 -81.7022 -1315.1 PRESSAVG: 3772100 863.286 -229.11 -35.1702 -229.11 358.38 7.75542 -19.5229 5.96516 -1144.35 GPRESSAVG: 3772100 863.288 -213.278 -46.3036 -221.382 362.626 4.51834 -17.5953 10.46 -1138.63 ENERGY: 3772100 6411.3010 12269.5400 5051.9432 252.2954 -113507.1755 1215.5981 2.3366 0.0000 35203.6288 -53100.5324 308.4323 -88304.1612 -52911.8815 308.4110 -12401.0769 -121.3572 455876.6376 25.7730 29.0964 SMD 3772200 -9.47192 -6.73681 -32.3001 0 0 -15.2506 PRESSURE: 3772200 -11035.9 -132.795 -273.619 -132.795 -11777.8 276.734 -261.544 273.582 -13215.6 GPRESSURE: 3772200 911.138 -86.854 -86.419 7.11084 563.609 125.109 -164.79 31.6254 -894.263 PRESSAVG: 3772200 837.616 -60.365 -146.589 -60.365 317.578 194.681 -134.073 194.28 -1260.31 GPRESSAVG: 3772200 826.485 -68.5803 -142.124 -71.0676 321.933 192.587 -133.223 189.946 -1260.26 ENERGY: 3772200 6382.9836 12364.7703 4935.8200 254.8989 -113480.3961 1186.0302 1.5100 0.0000 35268.0628 -53086.3205 308.9968 -88354.3833 -52901.2362 308.9381 -12009.7591 193.4947 454873.3170 -35.0391 -37.2800 LDB: ============= START OF LOAD BALANCING ============== 106.374 LDB: ============== END OF LOAD BALANCING =============== 106.374 SMD 3772300 -10.0764 -7.06815 -32.2684 0 0 -26.5948 PRESSURE: 3772300 -11231.2 -537.151 -58.6177 -537.151 -11438.2 200.468 -49.8716 191.451 -12644.2 GPRESSURE: 3772300 891.882 -231.139 2.79241 -240.691 837.676 93.4108 -6.77704 83.9915 -485.167 PRESSAVG: 3772300 808.302 -109.768 5.38425 -109.768 347.961 69.4271 17.6932 63.5465 -1116.19 GPRESSAVG: 3772300 819.38 -111.592 0.0287129 -117.067 345.004 79.9882 15.0386 63.2025 -1118.27 ENERGY: 3772300 6435.0876 12341.3702 5004.1116 234.1694 -113488.4753 1109.0921 1.2471 0.0000 35296.2919 -53067.1054 309.2442 -88363.3973 -52887.8425 309.6624 -11771.2080 414.7971 454699.9744 13.3561 15.3705 LDB: ============= START OF LOAD BALANCING ============== 108.705 LDB: TIME 108.706 LOAD: AVG 1.60173 MAX 1.65963 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.31839 LDB: TIME 108.706 LOAD: AVG 1.60173 MAX 1.65963 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.31839 LDB: ============== END OF LOAD BALANCING =============== 108.707 SMD 3772400 -9.47668 -6.90704 -32.8047 -0 -0 159.337 PRESSURE: 3772400 -11143.9 -396.136 164.577 -396.136 -12152 139.524 178.745 133.428 -12506.7 GPRESSURE: 3772400 938.181 -254.345 140.101 -138.044 228.289 340.007 -45.7056 379.305 -806.639 PRESSAVG: 3772400 805.315 -40.2368 4.42081 -40.2368 372.61 114.385 13.8421 106.577 -1154.92 GPRESSAVG: 3772400 812.206 -34.19 2.91492 -33.7286 366.907 104.047 3.16694 110.226 -1152.37 ENERGY: 3772400 6432.1804 12262.3378 5022.1041 256.4221 -113550.3467 1248.7606 1.2155 0.0000 35227.5061 -53099.8202 308.6415 -88327.3263 -52915.0605 309.3308 -11934.2013 119.9436 456079.2549 7.6673 8.9139 SMD 3772500 -9.98663 -6.63351 -32.6394 0 -0 101.59 PRESSURE: 3772500 -11305.6 -433.256 112.442 -433.256 -12416.8 288.389 115.699 278.815 -13489.1 GPRESSURE: 3772500 818.075 -170.727 158.333 -180.353 102.103 289.715 -40.5712 315.74 -1403.36 PRESSAVG: 3772500 810.888 -73.3462 -19.887 -73.3462 323.11 66.5152 -9.96159 57.3723 -1091.36 GPRESSAVG: 3772500 803.374 -72.154 -6.1979 -66.3868 329.96 70.9461 -0.787535 48.6515 -1093.53 ENERGY: 3772500 6412.0719 12360.5779 5012.3288 246.9312 -113480.3498 1124.0544 1.5514 0.0000 35244.3291 -53078.5051 308.7889 -88322.8341 -52891.4038 309.1625 -12403.8271 -161.0618 455679.8094 14.2136 13.2680 SMD 3772600 -10.4916 -6.83668 -32.1635 0 0 -64.0939 PRESSURE: 3772600 -11263.2 6.39549 430.252 6.39549 -12223.9 50.7192 437.059 43.1014 -13240.3 GPRESSURE: 3772600 810.588 -61.726 430.006 60.2326 113.042 260.436 255.183 212.925 -1107.06 PRESSAVG: 3772600 783.606 -89.5729 -43.0611 -89.5729 376.141 53.0425 -40.7826 42.3676 -1110.27 GPRESSAVG: 3772600 785.767 -93.8997 -58.1536 -84.5969 377.273 52.9272 -37.3293 52.2475 -1108.15 ENERGY: 3772600 6296.3421 12325.2237 5045.1149 244.2371 -113523.5687 1139.4137 0.9317 0.0000 35416.8658 -53055.4397 310.3006 -88472.3055 -52862.2508 309.5180 -12242.4485 -61.1429 456429.7880 16.4939 18.2960 SMD 3772700 -10.4816 -6.80329 -32.2345 0 0 -39.7915 PRESSURE: 3772700 -11409.4 202.513 183.723 202.513 -11341.2 56.066 198.285 38.0725 -13153.5 GPRESSURE: 3772700 841.092 217.583 131.461 224.661 881.347 48.9778 202.687 73.0829 -970.835 PRESSAVG: 3772700 731.057 -28.8791 28.8183 -28.8791 303.246 76.6241 39.8177 62.284 -1103.79 GPRESSAVG: 3772700 731.095 -34.4157 38.4898 -34.8569 292.596 77.1421 37.5892 48.9099 -1103.13 ENERGY: 3772700 6411.7040 12245.4088 5011.9036 258.3118 -113515.1029 1220.0852 2.6094 0.0000 35350.7718 -53014.3083 309.7215 -88365.0802 -52839.1373 310.0615 -11968.0425 250.5345 456109.8267 -23.1623 -26.4803 SMD 3772800 -10.5707 -6.67833 -32.4503 0 -0 34.835 PRESSURE: 3772800 -11600.3 -29.1801 -126.117 -29.1801 -12396.6 -194.28 -120.205 -215.709 -13526.8 GPRESSURE: 3772800 898.273 4.96798 -76.2072 93.7546 230.918 -34.2321 86.0387 33.615 -1312.54 PRESSAVG: 3772800 870.789 54.3933 108.344 54.3933 331.452 50.1173 117.635 30.7688 -1115.95 GPRESSAVG: 3772800 875.985 64.4461 107.869 49.2588 333.16 48.5169 107.294 40.9438 -1112.32 ENERGY: 3772800 6400.9786 12342.2111 4967.6040 248.7752 -113802.5695 1525.0440 1.9521 0.0000 35302.1491 -53013.8554 309.2955 -88316.0045 -52827.3813 309.7471 -12507.9010 -61.1163 455990.1368 28.7629 32.2737 SMD 3772900 -10.291 -6.41559 -32.5822 0 -0 80.3119 PRESSURE: 3772900 -11610.1 10.495 -637.512 10.495 -11555.9 -78.5905 -630.188 -94.8924 -12960.1 GPRESSURE: 3772900 917.503 -62.364 -440.381 98.3781 702.054 -115.038 -362.178 24.9028 -790.426 PRESSAVG: 3772900 840.539 102.414 -116.295 102.414 276.051 164.84 -110.569 144.309 -1118.16 GPRESSAVG: 3772900 828.422 95.8005 -116.755 107.916 280.147 174.679 -100.924 138.174 -1119.04 ENERGY: 3772900 6370.6193 12326.5509 4989.9380 263.9642 -113520.2324 1280.3612 1.1530 0.0000 35222.5476 -53065.0982 308.5981 -88287.6458 -52881.0856 309.3537 -12042.0289 276.3773 455837.4485 -0.5236 -3.4912 SMD 3773000 -10.4729 -6.78582 -32.6412 0 -0 100.471 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3773000 -12200.8 409.241 -142.486 409.241 -12223.4 35.0305 -129.208 16.7311 -13504.1 GPRESSURE: 3773000 217.556 341.982 -96.7891 321.49 -113.984 60.8988 -163.001 99.3638 -1449.56 PRESSAVG: 3773000 692.566 -12.071 -71.5094 -12.071 338.676 66.8099 -63.53 45.5931 -1105.47 GPRESSAVG: 3773000 686.679 -5.8053 -67.6465 -16.3046 339.175 56.2553 -66.0164 45.6188 -1104.82 TIMING: 3773000 CPU: 116.852, 0.0233634/step Wall: 116.852, 0.0233634/step, 1.47319 hours remaining, 173.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3773000 6443.1921 12333.5204 5067.0759 243.5211 -113305.0812 1019.8135 2.5977 0.0000 35137.5929 -53057.7676 307.8537 -88195.3605 -52874.6208 308.7880 -12642.7727 -448.6635 456503.5706 -24.7433 -26.3227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3773000 WRITING COORDINATES TO DCD FILE AT STEP 3773000 WRITING COORDINATES TO RESTART FILE AT STEP 3773000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3773000 FINISHED WRITING RESTART VELOCITIES SMD 3773100 -10.934 -6.80925 -32.8458 0 -0 171.212 PRESSURE: 3773100 -11815.1 -33.1789 -279 -33.1789 -12196.7 -10.704 -262.46 -22.6622 -12977.1 GPRESSURE: 3773100 328.354 158.972 -141.703 47.2958 82.2733 -60.892 15.7429 -16.9505 -1245.3 PRESSAVG: 3773100 675.166 96.7529 -96.288 96.7529 381.801 154.68 -81.6316 139.969 -1037.05 GPRESSAVG: 3773100 682.555 100.694 -98.6946 92.4475 380.869 143.476 -82.0095 145.375 -1048.99 ENERGY: 3773100 6409.2294 12300.9116 5005.3926 253.6474 -113372.3692 1161.0912 1.7414 0.0000 35204.3318 -53036.0238 308.4385 -88240.3556 -52848.0843 309.1238 -12329.6285 -278.2240 456030.6371 6.6382 4.8117 SMD 3773200 -11.3551 -6.20882 -32.3974 0 -0 15.092 PRESSURE: 3773200 -10700.6 -102.664 -181.353 -102.664 -11347.9 167.643 -170.158 158.015 -12580.1 GPRESSURE: 3773200 1261.68 15.6738 50.2438 117.099 881.359 238.417 -49.4917 115.33 -761.658 PRESSAVG: 3773200 720.297 61.3974 -131.506 61.3974 367.954 149.558 -118.406 139.796 -1092.67 GPRESSAVG: 3773200 715.818 45.0052 -123.279 78.5383 368.651 166.013 -114.665 129.21 -1087.59 ENERGY: 3773200 6313.2662 12279.2693 5048.2270 242.4422 -113540.8822 1478.5651 1.3290 0.0000 35228.8725 -52948.9109 308.6535 -88177.7834 -52762.2128 308.8402 -11542.8776 460.4594 455058.4590 -1.4732 -1.0402 SMD 3773300 -11.2857 -6.22239 -32.3989 0 -0 15.2661 PRESSURE: 3773300 -11982.9 -83.1755 -9.21901 -83.1755 -12118.9 88.0124 2.60436 72.1538 -12500.9 GPRESSURE: 3773300 269.589 20.2857 -202.954 96.7093 47.3781 -46.4481 38.9184 15.4841 -703.776 PRESSAVG: 3773300 698.68 -14.9697 -104.13 -14.9697 305.358 65.6489 -91.2443 51.6853 -1109.06 GPRESSAVG: 3773300 698.177 0.220633 -116.48 -20.3953 307.37 67.5341 -95.0834 59.834 -1100.06 ENERGY: 3773300 6427.8007 12328.5085 5033.4328 251.0201 -113372.2026 1156.7838 3.0218 0.0000 35277.0868 -52894.5480 309.0759 -88171.6348 -52711.0324 309.4631 -12200.9010 -128.9365 455952.7200 -35.0071 -31.5052 SMD 3773400 -10.6317 -6.30025 -32.3068 0 0 -17.0932 PRESSURE: 3773400 -11862.2 27.292 -295.682 27.292 -12117.1 54.6169 -279.833 47.829 -13938.5 GPRESSURE: 3773400 351.982 6.80763 -301.239 128.947 46.2837 32.8187 -287.811 23.2721 -1733.71 PRESSAVG: 3773400 688.786 7.10399 -60.8794 7.10399 354.252 125.044 -48.6575 116.066 -981.53 GPRESSAVG: 3773400 705.436 0.786041 -61.1857 2.15123 354.891 119.503 -45.3236 126.086 -993.072 ENERGY: 3773400 6459.6515 12339.8247 4984.3975 243.0868 -113086.3849 1162.5071 3.0408 0.0000 35154.5152 -52739.3613 308.0020 -87893.8765 -52557.1625 310.1050 -12639.2558 -445.1477 456545.3467 20.5026 22.4185 SMD 3773500 -10.7014 -6.26976 -32.3005 0 0 -19.6124 PRESSURE: 3773500 -11433.2 148.234 177.467 148.234 -12045 529.871 198.829 510.138 -13734.1 GPRESSURE: 3773500 797.016 20.5507 38.4316 -115.841 424.969 465.316 129.692 305.346 -1207.29 PRESSAVG: 3773500 704.267 80.6198 -79.4238 80.6198 347.778 129.819 -60.1253 115.862 -1120.39 GPRESSAVG: 3773500 695.351 72.408 -76.8824 78.5402 350.64 130.641 -58.4871 104.055 -1119.66 ENERGY: 3773500 6371.2756 12407.0225 5021.0306 273.5789 -113480.8213 1448.0524 3.3600 0.0000 35258.7752 -52697.7262 308.9155 -87956.5014 -52514.6519 310.4075 -12404.0756 4.8987 456266.8864 -22.7822 -24.5566 SMD 3773600 -10.9261 -6.64581 -32.6012 0 -0 84.4963 PRESSURE: 3773600 -10644 199.216 -260.865 199.216 -11997 81.28 -236.199 53.0943 -12996.3 GPRESSURE: 3773600 1492.75 -116.724 -101.167 46.956 576.793 -106.473 -60.2053 -61.641 -684.293 PRESSAVG: 3773600 791.387 5.17507 32.677 5.17507 366.395 79.6039 55.4411 52.1968 -1229.49 GPRESSAVG: 3773600 789.649 2.67286 40.249 11.4689 359.418 87.7985 52.7852 55.6716 -1219.95 ENERGY: 3773600 6449.0655 12423.2101 5044.9954 256.2153 -113303.7731 1278.2953 5.2325 0.0000 35151.1970 -52695.5620 307.9729 -87846.7590 -52513.1494 310.0947 -11879.0622 461.7485 455690.3684 -23.9032 -23.6285 SMD 3773700 -11.4218 -6.85941 -32.7752 0 -0 144.577 PRESSURE: 3773700 -11316.4 285.165 412.899 285.165 -12451 495.82 437.127 471.533 -13191.7 GPRESSURE: 3773700 819.424 -64.3753 368.323 153.828 94.4051 427.723 294.427 294.56 -981.077 PRESSAVG: 3773700 884.225 50.0051 89.4804 50.0051 270.097 21.4761 114.947 -5.99283 -1049.44 GPRESSAVG: 3773700 885.377 58.8454 80.1204 54.0342 270.749 10.2416 106.002 0.896434 -1053.42 ENERGY: 3773700 6375.6192 12179.3407 5017.2187 250.3404 -113325.6527 1173.6561 5.4235 0.0000 35580.3016 -52743.7524 311.7325 -88324.0540 -52552.1644 310.4155 -12319.6750 -22.4160 456536.3355 34.9596 34.2342 SMD 3773800 -11.5999 -6.2299 -32.9487 0 -0 204.526 PRESSURE: 3773800 -11803.2 282.067 492.094 282.067 -11720.1 133.778 512.224 114.54 -12886.9 GPRESSURE: 3773800 589.838 160.431 130.276 -0.402399 573.246 29.8513 157.669 -183.81 -1121.11 PRESSAVG: 3773800 728.67 26.728 145.847 26.728 382.356 169.41 166.476 150.238 -1185.22 GPRESSAVG: 3773800 727.707 37.9098 146.692 17.985 385.687 173.408 176.637 138.925 -1190.92 ENERGY: 3773800 6376.2861 12358.0678 5049.8142 257.9085 -113437.0547 1285.4461 4.5263 0.0000 35265.0860 -52839.9196 308.9708 -88105.0056 -52652.6806 309.8741 -12136.7188 13.9909 455304.6730 -24.7318 -25.8438 SMD 3773900 -11.1107 -6.41583 -32.9145 0 -0 192.271 PRESSURE: 3773900 -11214.1 292.614 320.494 292.614 -11278.5 96.2241 340.354 77.307 -12520.2 GPRESSURE: 3773900 970.293 247.855 62.8368 168.087 651.213 230.956 68.045 191.032 -821.705 PRESSAVG: 3773900 716.161 52.328 125.138 52.328 438.292 97.3471 145.065 77.6009 -1182.01 GPRESSAVG: 3773900 716.716 48.2745 126.1 55.5563 437.752 101.16 138.298 77.6595 -1180.09 ENERGY: 3773900 6391.0134 12237.6752 4973.1049 242.0116 -113459.8498 1394.7242 3.5887 0.0000 35387.8542 -52829.8775 310.0464 -88217.7317 -52645.4680 310.2152 -11670.9404 266.6004 455659.7743 -9.1849 -8.5404 SMD 3774000 -11.0305 -6.46411 -32.4938 0 -0 45.7699 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3774000 -11510.3 6.88788 711.162 6.88788 -11714.6 487.059 731.837 465.144 -12829.9 GPRESSURE: 3774000 662.137 86.8934 339.632 11.1426 195.473 429.28 297.866 294.303 -902.238 PRESSAVG: 3774000 659.024 43.6124 230.516 43.6124 372.974 114.377 250.183 92.8345 -1052.73 GPRESSAVG: 3774000 660.133 35.8873 232.785 43.5573 371.642 109.998 249.076 102.291 -1043.15 TIMING: 3774000 CPU: 140.212, 0.0233595/step Wall: 140.212, 0.0233595/step, 1.46646 hours remaining, 173.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3774000 6336.8214 12240.1001 5003.5059 248.7595 -113400.1649 1243.2574 3.4246 0.0000 35493.7440 -52830.5519 310.9741 -88324.2959 -52650.0653 310.6524 -12018.2609 -14.8760 454740.0337 -6.9105 -3.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3774000 WRITING COORDINATES TO DCD FILE AT STEP 3774000 WRITING COORDINATES TO RESTART FILE AT STEP 3774000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3774000 FINISHED WRITING RESTART VELOCITIES SMD 3774100 -11.1569 -6.55019 -32.6255 0 -0 91.1788 PRESSURE: 3774100 -11604.6 -127.626 566.211 -127.626 -11589.4 119.563 581.685 102.131 -13015 GPRESSURE: 3774100 771.81 -116.046 399.36 -209.885 571.699 35.9525 202.605 107.719 -865.357 PRESSAVG: 3774100 673.637 19.773 148.211 19.773 376.891 168.669 167.26 148.968 -1093.61 GPRESSAVG: 3774100 677.16 19.8792 146.495 20.182 376.333 168.408 170.774 140.083 -1094.8 ENERGY: 3774100 6299.2316 12298.7055 4994.5821 262.7038 -113359.2276 1282.2447 2.5874 0.0000 35453.1012 -52766.0714 310.6180 -88219.1726 -52576.2765 311.1510 -12069.6581 159.3841 454707.8726 -14.3611 -13.7685 SMD 3774200 -10.6643 -6.40269 -32.3635 0 0 -0.182547 PRESSURE: 3774200 -11986.1 131.702 499.064 131.702 -12294.2 153.257 525.968 142.73 -13576.8 GPRESSURE: 3774200 272.744 -175.155 431.208 94.2384 -18.3748 158.535 480.925 283.299 -1349.49 PRESSAVG: 3774200 785.51 -71.8065 192.652 -71.8065 343.732 71.4512 214.029 59.1036 -1051.32 GPRESSAVG: 3774200 783.889 -75.0128 180.257 -78.7327 347.884 81.1687 214.318 60.7643 -1055.81 ENERGY: 3774200 6482.4370 12292.4292 5047.5134 241.2356 -113416.1449 1339.4481 3.3522 0.0000 35302.7110 -52707.0185 309.3004 -88009.7294 -52519.1658 311.2996 -12619.0354 -365.0395 456337.3804 25.9728 25.3206 SMD 3774300 -10.2861 -6.47404 -31.8432 0 0 -181.279 PRESSURE: 3774300 -11542.3 -38.8131 415.307 -38.8131 -12406.1 -305.123 434.998 -321.319 -13334.1 GPRESSURE: 3774300 618.921 -82.4491 217.016 5.61526 186.259 -232.438 208.385 -325.979 -1033.83 PRESSAVG: 3774300 801.634 -35.1182 78.5032 -35.1182 276.809 107.919 100.451 91.5747 -1029.37 GPRESSAVG: 3774300 797.298 -36.8807 80.29 -23.5968 281.673 90.4304 111.497 100.853 -1024.8 ENERGY: 3774300 6392.4177 12293.6945 5052.6971 245.8147 -113497.6118 1405.3219 2.6368 0.0000 35368.0674 -52736.9617 309.8730 -88105.0291 -52552.1500 310.5739 -12427.4643 -76.2154 455584.7513 16.3586 18.0552 SMD 3774400 -10.2624 -6.54331 -31.7631 0 0 -209.436 PRESSURE: 3774400 -11686.2 93.8678 -185.596 93.8678 -12184.8 51.5818 -160.776 49.3713 -13214 GPRESSURE: 3774400 789.667 -10.1211 -201.629 17.8029 210.346 113.568 60.6588 -55.2751 -1117.99 PRESSAVG: 3774400 770.25 -56.2663 47.8149 -56.2663 342.957 65.821 70.5408 61.3588 -1028.89 GPRESSAVG: 3774400 770.428 -51.5614 57.6463 -57.1015 335.164 78.9082 62.6504 46.5067 -1032.63 ENERGY: 3774400 6304.3709 12248.7911 5048.5492 248.3759 -113232.0144 1199.0843 2.4862 0.0000 35437.4667 -52742.8899 310.4810 -88180.3567 -52560.2503 309.9034 -12361.6774 -39.3254 455939.4686 28.1074 24.3216 SMD 3774500 -10.1492 -6.51113 -31.751 0 0 -214.001 PRESSURE: 3774500 -12361.1 -43.2375 -160.8 -43.2375 -12510.4 115.074 -139.072 117.387 -13244.8 GPRESSURE: 3774500 167.937 15.8939 -9.79262 77.2008 -127.047 -101.548 157.313 26.771 -1381.66 PRESSAVG: 3774500 674.399 20.9399 17.5997 20.9399 366.027 45.6477 42.8047 45.6268 -1047.5 GPRESSAVG: 3774500 682.136 23.9538 19.8618 23.7069 348.717 48.5213 45.0742 43.711 -1044.92 ENERGY: 3774500 6437.7403 12317.4081 4988.2889 237.7111 -112937.2116 949.7830 2.4000 0.0000 35212.7521 -52791.1281 308.5122 -88003.8802 -52609.4155 309.5973 -12705.4295 -446.9242 455983.9330 -2.3590 -4.6898 SMD 3774600 -9.97513 -6.43757 -32.0036 0 0 -126.604 PRESSURE: 3774600 -11490.8 -115.785 -35.8133 -115.785 -10925.9 -73.2233 -13.1175 -75.3092 -12898.1 GPRESSURE: 3774600 684.503 -165.839 157.939 -6.73379 900.837 -89.1894 137.731 -144.587 -949.218 PRESSAVG: 3774600 686.418 41.1148 113.067 41.1148 395.75 -11.9819 136.321 -9.93251 -1162.28 GPRESSAVG: 3774600 677.577 34.4997 111.141 35.3395 401.54 -15.2306 134.064 -2.38584 -1166.37 ENERGY: 3774600 6354.2258 12340.1339 5034.6237 244.9202 -113045.5665 1064.9718 2.9112 0.0000 35266.0597 -52737.7201 308.9793 -88003.7798 -52552.3578 310.2190 -11771.6229 212.0409 456263.8385 -26.7029 -29.0833 SMD 3774700 -9.8109 -6.73441 -31.9049 0 0 -161.24 PRESSURE: 3774700 -11221.2 -29.432 261.43 -29.432 -11614 264.227 275.996 254.711 -12933.4 GPRESSURE: 3774700 755.74 -114.871 119.259 183.133 130.325 303.243 80.5031 99.8169 -1057.67 PRESSAVG: 3774700 682 -9.68463 232.154 -9.68463 518.079 0.978897 249.357 -4.93526 -1086.68 GPRESSAVG: 3774700 683.472 -8.56725 225.086 -5.19844 518.187 9.30259 250.336 -5.56728 -1078.96 ENERGY: 3774700 6306.7200 12234.0098 4963.2224 250.8868 -113134.1095 1158.3165 2.2519 0.0000 35507.1545 -52711.5476 311.0916 -88218.7021 -52523.4729 309.9672 -11922.9036 -57.2034 456107.5804 37.8004 40.8981 SMD 3774800 -10.0392 -6.88067 -31.8206 0 0 -190.86 PRESSURE: 3774800 -11755.5 163.152 214.78 163.152 -11553 642.376 225.304 632.119 -13058.8 GPRESSURE: 3774800 685.826 61.6085 74.0964 67.9145 265.463 330.756 79.3535 342.015 -1110.74 PRESSAVG: 3774800 696.031 104.656 76.3992 104.656 466.627 41.4656 88.4162 31.1205 -1130.46 GPRESSAVG: 3774800 700.223 107.917 82.6916 101.044 473.753 37.222 82.7542 10.6018 -1123.95 ENERGY: 3774800 6395.6284 12407.8646 5029.6932 260.5435 -113307.8318 1229.1250 1.7457 0.0000 35225.9896 -52757.2416 308.6282 -87983.2312 -52574.9074 309.5516 -12122.4230 -53.1492 455428.4017 10.7323 16.6744 SMD 3774900 -10.5855 -6.62529 -31.4142 0 0 -332.396 PRESSURE: 3774900 -11814.8 -171.695 -17.6344 -171.695 -11250.9 69.4486 -7.28888 65.9118 -13109.7 GPRESSURE: 3774900 630.06 -104.749 245.614 -80.0162 828.918 -67.1261 246.368 -60.3185 -693.857 PRESSAVG: 3774900 676.615 93.3909 25.1061 93.3909 497.07 76.9496 33.0986 66.5799 -1158.94 GPRESSAVG: 3774900 674.618 100.391 22.1059 82.5994 499.494 72.0704 31.4761 99.1512 -1164.48 ENERGY: 3774900 6383.5614 12371.3214 4970.8884 257.6356 -113568.0106 1413.2535 2.7396 0.0000 35467.5426 -52701.0680 310.7445 -88168.6106 -52524.0348 310.4697 -12058.4585 255.0405 455380.5473 4.9137 3.2103 SMD 3775000 -10.9145 -6.79148 -31.8773 0 0 -171.874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3775000 -11741.5 12.6073 210.583 12.6073 -11863.6 357.818 227.46 348.031 -13177.4 GPRESSURE: 3775000 593.561 -35.9207 39.0797 143.136 384.27 491.198 110.963 240.9 -853.274 PRESSAVG: 3775000 597.601 4.00666 43.1665 4.00666 508.823 132.961 58.4537 125.535 -1096.47 GPRESSAVG: 3775000 591.441 3.95781 36.1564 13.5691 512.502 126.954 72.9133 116.79 -1098.7 TIMING: 3775000 CPU: 163.619, 0.023407/step Wall: 163.618, 0.023407/step, 1.46294 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3775000 6374.5633 12475.8608 4997.8249 248.3382 -113331.7583 1351.1116 2.2320 0.0000 35224.0189 -52657.8086 308.6109 -87881.8275 -52475.5204 310.6485 -12260.8259 41.5194 456227.5619 3.3191 1.7470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 WRITING COORDINATES TO DCD FILE AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES SMD 3775100 -10.9549 -7.05792 -32.2495 0 0 -42.917 PRESSURE: 3775100 -11154.7 -8.90571 54.2956 -8.90571 -11638.1 -226.417 71.8513 -234.214 -13652.1 GPRESSURE: 3775100 1001.25 87.9219 141.591 19.0336 476.345 -111.542 -22.3845 -58.2737 -1458.29 PRESSAVG: 3775100 747.202 56.8797 -47.9873 56.8797 397.153 33.7816 -30.628 24.0026 -1141.48 GPRESSAVG: 3775100 756.004 47.5098 -37.5946 62.7138 390.906 44.683 -40.8678 13.8914 -1145.21 ENERGY: 3775100 6279.1859 12310.5905 4998.9937 250.8250 -113509.3140 1426.7734 1.7230 0.0000 35551.3708 -52689.8516 311.4790 -88241.2224 -52506.5160 310.7848 -12148.3251 6.4362 456499.8732 0.9588 0.5659 SMD 3775200 -10.9738 -7.10278 -32.1723 0 0 -70.0545 PRESSURE: 3775200 -11099.7 201.139 -135.764 201.139 -11304.7 -68.5819 -119.227 -71.7006 -13139.4 GPRESSURE: 3775200 1100.02 241.324 -218.104 78.2455 718.474 -20.9803 -25.4777 -107.03 -863.913 PRESSAVG: 3775200 730.054 96.5376 -79.7616 96.5376 400.899 45.6887 -59.5537 41.8195 -1136.31 GPRESSAVG: 3775200 735.415 92.6442 -79.7754 100.614 395.601 38.8362 -58.6282 45.3738 -1130.77 ENERGY: 3775200 6344.7092 12401.7206 5012.5372 238.4238 -113395.3654 1424.0671 2.7461 0.0000 35262.0720 -52709.0894 308.9443 -87971.1614 -52529.8942 310.3238 -11847.9165 318.1931 456034.3113 -1.7868 0.0822 SMD 3775300 -10.8035 -6.81841 -32.0741 0 0 -104.541 PRESSURE: 3775300 -11901.5 383.276 -20.5346 383.276 -12082.5 559.678 -1.92183 557.64 -13427.5 GPRESSURE: 3775300 482.896 212.408 -109.934 366.085 97.1987 397.047 -111.04 282.975 -1200.42 PRESSAVG: 3775300 682.178 45.3973 58.92 45.3973 490.289 90.8047 72.5439 85.3871 -1084.82 GPRESSAVG: 3775300 670.936 47.9532 50.8459 42.5963 493.251 90.4663 76.5513 79.1719 -1084.59 ENERGY: 3775300 6302.9006 12277.4280 5047.8045 258.0909 -113466.6678 1337.9169 2.9967 0.0000 35413.4482 -52826.0820 310.2706 -88239.5302 -52645.8129 310.6574 -12470.5139 -206.7766 456570.1651 29.2153 26.5336 SMD 3775400 -10.6029 -6.44328 -32.1492 0 0 -78.7764 PRESSURE: 3775400 -11397.8 453.163 307.049 453.163 -11539.8 -3.29358 324.769 -2.96073 -13049.3 GPRESSURE: 3775400 735.11 268.411 115.649 393.869 578.402 -26.6123 347.271 131.781 -894.674 PRESSAVG: 3775400 593.504 109.616 61.3751 109.616 478.956 11.9569 79.7772 14.8489 -1030.94 GPRESSAVG: 3775400 603.924 115.013 67.3506 109.509 479.826 4.79275 78.9473 16.7832 -1040.61 ENERGY: 3775400 6384.5788 12287.9238 4928.7037 254.9716 -113467.3103 1461.4737 3.2301 0.0000 35209.8876 -52936.5412 308.4871 -88146.4288 -52754.7092 310.0386 -11995.5859 139.6128 455770.2433 13.8390 14.3812 SMD 3775500 -10.3208 -6.0399 -32.0897 0 0 -99.8052 PRESSURE: 3775500 -11593.4 229.758 -19.4606 229.758 -11521.5 -72.4356 -3.72321 -86.2022 -13322.3 GPRESSURE: 3775500 604.597 -80.8139 -207.648 222.681 475.621 69.8883 93.2963 4.07563 -1144.84 PRESSAVG: 3775500 701.951 130.089 58.9431 130.089 401.475 172.194 77.5673 168.769 -1051.56 GPRESSAVG: 3775500 696.229 133.774 62.6313 123.837 409.612 183.311 71.755 178.49 -1049.06 ENERGY: 3775500 6292.4896 12416.6946 4969.9307 248.7191 -113301.3439 1296.0429 2.2516 0.0000 35112.0056 -52963.2098 307.6296 -88075.2154 -52778.6874 309.0566 -12145.7340 -21.5406 456625.1242 17.2880 18.9266 SMD 3775600 -10.4607 -5.59686 -31.9944 0 0 -133.271 PRESSURE: 3775600 -11923 -44.993 -312.259 -44.993 -11522.9 85.062 -294.188 75.4516 -13492 GPRESSURE: 3775600 731.638 -47.9613 -183.085 -0.691927 953.432 -185.708 -289.81 21.1736 -953.422 PRESSAVG: 3775600 599.685 26.609 27.83 26.609 420.032 55.1156 44.1899 43.5624 -1072.81 GPRESSAVG: 3775600 599.727 25.4808 26.866 35.4023 418.178 52.919 47.3542 36.8395 -1075.55 ENERGY: 3775600 6320.8108 12233.8333 5029.4841 260.1616 -113321.9932 1199.6115 2.1099 0.0000 35348.2795 -52927.7024 309.6996 -88275.9819 -52738.7026 309.2198 -12312.6165 243.8826 455958.8517 -17.6980 -19.2140 SMD 3775700 -11.1256 -5.46578 -31.4181 0 0 -333.8 PRESSURE: 3775700 -12093.5 -157.97 578.927 -157.97 -11408.1 207.821 594.673 200.064 -13852.8 GPRESSURE: 3775700 206.602 53.847 303.378 -3.20765 716.69 -8.09777 431.606 87.472 -1588.09 PRESSAVG: 3775700 513.512 62.4368 147.199 62.4368 630.567 114.28 168.957 103.625 -1100.3 GPRESSAVG: 3775700 512.513 75.3854 152.437 51.4484 627.403 119.86 161.706 102.089 -1091.54 ENERGY: 3775700 6406.4089 12248.7857 5022.2540 227.0264 -113261.8876 1129.4711 2.2740 0.0000 35329.0342 -52896.6333 309.5310 -88225.6675 -52710.3223 309.9002 -12451.4807 -221.5981 456561.6647 14.5941 16.1263 SMD 3775800 -11.3699 -5.90451 -32.1148 0 0 -92.1439 PRESSURE: 3775800 -11072.1 -336.124 38.4874 -336.124 -11433.5 48.6339 48.2568 46.4373 -13218.9 GPRESSURE: 3775800 902.225 -294.167 -93.6931 30.0768 678.386 249.212 60.9928 240.004 -1130.83 PRESSAVG: 3775800 614.48 71.0388 68.0248 71.0388 559.456 129.06 81.3041 125.581 -1158.32 GPRESSAVG: 3775800 620.989 50.4989 64.8502 75.6346 561.865 131.819 85.4782 134.237 -1170.19 ENERGY: 3775800 6303.3766 12283.4079 5049.2246 240.3524 -113275.3627 1330.3836 1.2204 0.0000 35227.8556 -52839.5415 308.6446 -88067.3971 -52654.6704 309.3607 -11908.1580 149.9265 456481.0496 5.2069 4.2220 SMD 3775900 -11.2845 -5.92814 -32.3293 0 0 -17.9652 PRESSURE: 3775900 -11164.1 -2.74364 -256.814 -2.74364 -11168.6 62.2041 -253.522 53.5732 -12684.8 GPRESSURE: 3775900 1008.76 137.064 -52.1177 93.5922 846.661 25.8326 -15.1667 129.896 -683.897 PRESSAVG: 3775900 735.284 92.9189 82.157 92.9189 444.158 97.1277 91.0315 94.6032 -1191.5 GPRESSAVG: 3775900 730.93 103.586 90.1027 84.0215 440.955 90.5828 86.7906 90.2838 -1181.73 ENERGY: 3775900 6349.7851 12297.5723 5001.7443 245.7740 -113100.8399 1189.3283 0.9391 0.0000 35294.7746 -52720.9223 309.2309 -88015.6969 -52535.1352 309.2099 -11672.5240 390.5086 455161.9004 -4.0208 -3.2829 SMD 3776000 -11.0276 -5.61483 -32.0519 0 0 -114.678 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3776000 -10891.1 -267.824 250.988 -267.824 -11389.5 698.135 262.24 690.651 -12579.8 GPRESSURE: 3776000 1167.35 -169.839 368.264 -121.09 681.047 427.601 371.315 425.039 -650.283 PRESSAVG: 3776000 663.857 27.7716 146.95 27.7716 453.234 165.547 154.773 158.531 -1135.14 GPRESSAVG: 3776000 667.049 24.6589 142.64 40.8967 451.393 161.078 163.513 148.768 -1135.83 TIMING: 3776000 CPU: 187.074, 0.0234558/step Wall: 187.074, 0.0234558/step, 1.45947 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3776000 6306.0015 12298.7610 4978.4839 235.0264 -113290.4309 1370.1651 1.3156 0.0000 35274.8490 -52825.8284 309.0563 -88100.6774 -52635.0627 309.9930 -11620.1449 399.3697 454826.5150 -6.0167 -5.7949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3776000 WRITING COORDINATES TO DCD FILE AT STEP 3776000 WRITING COORDINATES TO RESTART FILE AT STEP 3776000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3776000 FINISHED WRITING RESTART VELOCITIES SMD 3776100 -11.0562 -6.10247 -31.8382 0 0 -189.266 PRESSURE: 3776100 -11608 47.674 136.424 47.674 -11627.5 402.484 155.899 405.794 -13854.1 GPRESSURE: 3776100 531.704 -58.1244 72.1479 42.7346 449.014 52.3538 248.87 264.836 -1380.43 PRESSAVG: 3776100 859.584 -27.1464 334.496 -27.1464 456.34 302.488 350.337 299.827 -1250.28 GPRESSAVG: 3776100 857.199 -23.8407 326.189 -24.5599 456.039 305.303 341.152 302.543 -1240.72 ENERGY: 3776100 6387.0535 12344.6795 5064.1202 244.6530 -113143.4310 1133.4277 1.8804 0.0000 35168.6101 -52799.0066 308.1255 -87967.6168 -52612.6031 309.7582 -12363.1837 -133.2361 456696.9967 21.8802 24.1725 SMD 3776200 -11.1837 -6.03214 -31.8642 0 0 -180.585 PRESSURE: 3776200 -11509.1 229.819 406.188 229.819 -12348.7 490.174 420.959 493.879 -13557.3 GPRESSURE: 3776200 521.92 145.911 411.133 33.1772 153.777 293.19 441.418 270.097 -1256.14 PRESSAVG: 3776200 838.328 -50.6596 319.402 -50.6596 369.456 224.111 337.152 226.051 -1195.3 GPRESSAVG: 3776200 837.652 -58.0116 306.191 -61.6483 380.704 225.712 342.761 232.957 -1202.48 ENERGY: 3776200 6423.4470 12272.4347 5027.9309 253.5604 -113321.3182 1270.1693 1.4456 0.0000 35155.9043 -52916.4260 308.0142 -88072.3303 -52733.3955 309.3829 -12471.6652 -193.4799 456316.2926 4.1628 5.2922 LDB: ============= START OF LOAD BALANCING ============== 199.95 LDB: ============== END OF LOAD BALANCING =============== 199.95 SMD 3776300 -11.3399 -5.63588 -32.105 0 0 -97.2585 PRESSURE: 3776300 -11583.9 2.49791 141.926 2.49791 -12293.6 189.178 151.164 180.612 -14003.7 GPRESSURE: 3776300 324.93 39.8728 92.1789 41.8727 -112.035 -70.4972 97.565 57.692 -1703.98 PRESSAVG: 3776300 800.81 -22.9358 225.936 -22.9358 397.082 280.593 237.89 276.879 -1204.55 GPRESSAVG: 3776300 799.995 -20.4142 234.915 -5.03621 396.447 269.452 237.058 275.221 -1205.08 ENERGY: 3776300 6432.8716 12315.9305 5054.7969 245.4061 -113326.5296 1251.9001 1.5103 0.0000 35103.3379 -52920.7762 307.5536 -88024.1141 -52734.2956 309.6278 -12627.1013 -497.0291 456395.9051 -2.2194 -2.8806 LDB: ============= START OF LOAD BALANCING ============== 202.29 LDB: TIME 202.291 LOAD: AVG 1.6089 MAX 1.65994 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32317 LDB: TIME 202.291 LOAD: AVG 1.6089 MAX 1.65994 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32317 LDB: ============== END OF LOAD BALANCING =============== 202.292 SMD 3776400 -11.1942 -5.62141 -32.4858 0 -0 34.6696 PRESSURE: 3776400 -11431.1 389.543 173.451 389.543 -12044.3 297.586 178.36 282.006 -14128.4 GPRESSURE: 3776400 884.68 352.088 265.302 149.171 456.874 84.1392 334.446 170.906 -1729.27 PRESSAVG: 3776400 720.595 139.747 197.848 139.747 319.939 152.159 201.551 140.888 -1077.45 GPRESSAVG: 3776400 723.172 143.219 200.744 123.654 315.739 159.679 196.003 146.936 -1076.54 ENERGY: 3776400 6453.1148 12248.7794 4956.9362 265.1802 -113373.8533 1361.4479 1.3629 0.0000 35237.9448 -52849.0870 308.7330 -88087.0318 -52674.8312 309.8723 -12534.6018 -129.2389 456459.8258 -12.3051 -12.5441 SMD 3776500 -11.416 -5.63042 -32.1066 0 0 -97.3955 PRESSURE: 3776500 -10651.3 388.735 132.187 388.735 -11596 509.902 137.024 494.196 -13452.6 GPRESSURE: 3776500 1443.58 217.821 265.429 252.199 593.08 306.598 237.861 254.103 -1002.31 PRESSAVG: 3776500 868.548 174.605 132.434 174.605 282.642 274.285 139.068 259.265 -1172.13 GPRESSAVG: 3776500 871.553 168.843 130.252 173.03 280.232 266.862 144.078 254.322 -1172.36 ENERGY: 3776500 6270.4361 12311.7306 4992.7874 261.5862 -113739.7617 1496.9888 1.2387 0.0000 35548.8275 -52856.1664 311.4567 -88404.9939 -52668.9490 310.8901 -11899.9783 344.7831 455404.1216 -6.9790 -6.8587 SMD 3776600 -11.5589 -5.85537 -31.879 0 0 -176.825 PRESSURE: 3776600 -11324 239.89 253.771 239.89 -12355.3 467.912 256.534 452.063 -13449.2 GPRESSURE: 3776600 761.643 186.15 315.268 235.026 -180.366 354.034 228.675 123.114 -1286.41 PRESSAVG: 3776600 889.123 12.9678 62.2812 12.9678 255.854 115.055 65.4652 101.312 -1161.74 GPRESSAVG: 3776600 876.146 9.70149 70.4552 16.2517 254.673 115.553 59.4513 99.2804 -1159.97 ENERGY: 3776600 6394.7517 12293.6066 4990.9148 246.0597 -113141.2079 1102.5071 2.0457 0.0000 35275.0113 -52836.3109 309.0577 -88111.3223 -52650.6005 310.8714 -12376.1847 -235.0440 457354.9143 -5.5877 -9.7185 SMD 3776700 -11.4947 -5.95251 -31.5772 0 0 -282.013 PRESSURE: 3776700 -11236.4 83.6915 667.314 83.6915 -12119.2 321.404 678.09 300.137 -13489 GPRESSURE: 3776700 1066.52 2.27873 411.442 52.378 92.3385 275.436 438.195 138.831 -1449.5 PRESSAVG: 3776700 962.532 76.7473 193.658 76.7473 172.245 121.671 199.493 102.992 -1117.62 GPRESSAVG: 3776700 961.242 77.8461 179.97 78.274 176.352 131.899 210.513 105.611 -1126.43 ENERGY: 3776700 6501.0842 12278.4432 5025.9876 251.9984 -113277.3410 1304.1957 3.1699 0.0000 35067.9091 -52844.5528 307.2432 -87912.4619 -52665.3777 308.8918 -12281.5291 -96.8806 456697.7168 5.7186 3.7199 SMD 3776800 -11.6715 -5.6882 -31.8354 0 0 -192.667 PRESSURE: 3776800 -11814.4 239.775 384.714 239.775 -12145.8 593.912 397.491 574.861 -14272.6 GPRESSURE: 3776800 262.351 116.661 402.975 176.324 -62.6552 372.621 196.693 209.494 -1844.58 PRESSAVG: 3776800 967.841 13.4535 245.968 13.4535 318.062 118.959 258.375 96.3429 -1265.22 GPRESSAVG: 3776800 967.542 16.6985 252.737 15.5676 318.686 119.405 248.422 95.2271 -1262.12 ENERGY: 3776800 6499.2135 12287.8811 4983.8410 242.7130 -113088.6266 1043.4893 3.0931 0.0000 35140.9709 -52887.4247 307.8833 -88028.3956 -52703.1060 309.9541 -12744.2940 -548.2962 456574.5965 6.8941 8.0370 SMD 3776900 -11.5716 -5.54749 -31.7629 0 0 -218.183 PRESSURE: 3776900 -10832.2 67.7941 501.782 67.7941 -12215.7 221.057 507.4 204.377 -13772.8 GPRESSURE: 3776900 1213.73 -4.70639 172.797 -95.8201 222.551 20.4733 208.769 280.478 -1133.08 PRESSAVG: 3776900 891.258 -24.05 200.306 -24.05 313.326 197.404 209.054 178.924 -1251.27 GPRESSAVG: 3776900 892.845 -25.8316 200.463 -30.1409 310.005 189.076 210.583 177.07 -1243.51 ENERGY: 3776900 6430.3263 12307.9551 4958.2381 268.1199 -113598.1600 1389.8845 1.5762 0.0000 35295.8892 -52946.1706 309.2406 -88242.0598 -52761.2092 309.4558 -12273.5613 101.0671 455569.7219 -15.5636 -13.5530 SMD 3777000 -11.4667 -5.74318 -31.9193 0 0 -164.198 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3777000 -10605.3 390.119 190.562 390.119 -11601.6 496.835 190.619 486.671 -13452.8 GPRESSURE: 3777000 1229.88 82.9446 67.8382 259.557 689.374 365.322 53.5916 370.189 -1251.47 PRESSAVG: 3777000 883.402 34.8886 161.028 34.8886 367.68 236.211 164.723 224.386 -1244.67 GPRESSAVG: 3777000 885.991 48.5513 150.799 32.2096 370.69 232.02 173.946 229.754 -1244.98 TIMING: 3777000 CPU: 210.496, 0.0234212/step Wall: 210.496, 0.0234212/step, 1.45082 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3777000 6360.6719 12233.5932 4999.9788 245.5263 -113262.3053 1222.0030 1.7160 0.0000 35265.0489 -52933.7673 308.9704 -88198.8161 -52750.4525 309.9143 -11886.5564 222.5957 456359.4947 2.1367 3.9000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3777000 WRITING COORDINATES TO DCD FILE AT STEP 3777000 WRITING COORDINATES TO RESTART FILE AT STEP 3777000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3777000 FINISHED WRITING RESTART VELOCITIES SMD 3777100 -10.9004 -5.81928 -32.1725 0 0 -76.6066 PRESSURE: 3777100 -11812.8 -194.124 427.442 -194.124 -12693.4 513.729 423.001 505.621 -14084.4 GPRESSURE: 3777100 203.845 69.0625 224.403 -221.48 -446.548 266.023 143.423 332.092 -1941.04 PRESSAVG: 3777100 833.081 -44.601 151.941 -44.601 312.461 236.547 148.201 224.008 -1225.76 GPRESSAVG: 3777100 836.806 -53.4161 157.575 -43.4793 313.419 243 148.409 214.713 -1224.73 ENERGY: 3777100 6464.1465 12401.9315 5014.2372 246.0251 -113352.4829 1070.2349 2.5367 0.0000 35166.5997 -52986.7713 308.1079 -88153.3710 -52805.4854 309.5313 -12863.5615 -727.9127 457163.1440 -26.7390 -24.8358 SMD 3777200 -10.7722 -6.22021 -32.1959 0 0 -68.8088 PRESSURE: 3777200 -10495.5 -306.5 429.047 -306.5 -11399.8 114.848 429.364 94.5111 -12723 GPRESSURE: 3777200 1635.06 -235.312 181.157 27.8133 875.213 42.6213 204.044 -59.1295 -532.468 PRESSAVG: 3777200 853.387 -22.9618 73.9414 -22.9618 305.991 180.316 72.9581 164.75 -1150.55 GPRESSAVG: 3777200 858.274 -18.5095 93.7423 -13.5118 304.071 186.205 57.5865 165.302 -1157.22 ENERGY: 3777200 6361.5765 12254.7742 5009.1212 250.6520 -113467.0626 1411.4697 2.3507 0.0000 35193.8993 -52983.2190 308.3471 -88177.1183 -52803.3135 309.8536 -11539.4438 659.2682 455053.1887 2.9424 1.7085 SMD 3777300 -11.0888 -5.65599 -32.2968 0 0 -34.1166 PRESSURE: 3777300 -12092.6 -199.101 102.554 -199.101 -11990.4 447.218 113.801 426.296 -14052.3 GPRESSURE: 3777300 262.015 -184.908 60.803 86.535 156.197 286.947 104.427 187.722 -1921.2 PRESSAVG: 3777300 944.875 -131.535 95.6202 -131.535 315.129 126.334 98.7475 105.334 -1256.02 GPRESSAVG: 3777300 937.711 -147.047 82.8214 -125.834 309.449 114.764 115.882 117.358 -1255.52 ENERGY: 3777300 6420.9608 12359.3480 5023.9919 246.2590 -113097.5019 911.7473 3.0217 0.0000 35177.3951 -52954.7781 308.2025 -88132.1732 -52770.6707 309.2058 -12711.7977 -500.9975 456199.2970 1.3290 -2.7858 SMD 3777400 -11.2756 -5.76292 -32.4732 0 -0 26.8171 PRESSURE: 3777400 -11550.8 -373.118 408.763 -373.118 -11589.2 554.007 412.471 538.565 -13004.2 GPRESSURE: 3777400 772.933 -221.579 477.93 -179.685 664.849 396.524 435.248 261.14 -864.713 PRESSAVG: 3777400 862.189 -117.352 105.33 -117.352 354.096 221.783 109.647 205.578 -1228.09 GPRESSAVG: 3777400 858.066 -92.2885 103.765 -130.361 353.683 225.748 111.444 202.617 -1231.87 ENERGY: 3777400 6390.5427 12283.3155 5065.9348 235.3080 -113787.7791 1462.6127 2.4511 0.0000 35398.4262 -52949.1881 310.1390 -88347.6142 -52761.0169 309.3100 -12048.0352 191.0230 455896.0095 -3.9362 -6.7080 SMD 3777500 -11.0454 -6.39955 -33.1534 0 -0 262.778 PRESSURE: 3777500 -11320 -116.495 -23.4273 -116.495 -11810.2 320.477 -14.7554 304.086 -13005.3 GPRESSURE: 3777500 891.472 30.8606 8.94388 -26.0302 392.578 214.137 212.531 -58.9904 -837.016 PRESSAVG: 3777500 754.503 -87.0596 279.607 -87.0596 428.939 179.79 287.639 165.834 -1145.99 GPRESSAVG: 3777500 757.202 -102.419 279.642 -83.0854 430.199 180.465 282.401 167.671 -1142.59 ENERGY: 3777500 6414.7239 12302.4760 5087.6909 257.7578 -113443.4362 1216.3907 3.1896 0.0000 35158.6562 -53002.5513 308.0383 -88161.2074 -52816.1442 309.8836 -12045.1631 149.0115 456532.5736 12.4826 14.9371 SMD 3777600 -10.9504 -6.72801 -32.9911 0 -0 206.038 PRESSURE: 3777600 -11650.9 -410.97 -156.931 -410.97 -12251.9 417.287 -151.201 398.998 -13706.5 GPRESSURE: 3777600 448.205 -229.423 40.0559 -273.084 122.409 381.141 29.2673 248.885 -1478.78 PRESSAVG: 3777600 808.284 -130.687 167.346 -130.687 271.652 250.058 173.665 231.744 -1130.86 GPRESSAVG: 3777600 807.5 -126.66 177.39 -129.82 277.618 257.504 170.281 224.419 -1123.74 ENERGY: 3777600 6385.8294 12316.6171 4966.3665 239.3703 -113445.7904 1230.4145 2.5031 0.0000 35289.9096 -53014.7800 309.1882 -88304.6896 -52826.3552 309.5081 -12536.4204 -302.7216 456894.0752 -16.9751 -12.8742 SMD 3777700 -10.8481 -6.08777 -32.6388 0 -0 83.3211 PRESSURE: 3777700 -10887.7 -280.645 -273.528 -280.645 -11637.3 187.814 -272.504 165.998 -12879.9 GPRESSURE: 3777700 1057.3 -237.01 -246.343 -132.691 824.836 -66.774 -257.775 208.205 -592.465 PRESSAVG: 3777700 816.784 -98.6708 49.6094 -98.6708 316.134 110.759 54.1736 89.15 -1167.59 GPRESSAVG: 3777700 815.671 -99.7448 30.2529 -105.191 318.008 108.809 51.5623 91.9122 -1168.41 ENERGY: 3777700 6354.1668 12361.1854 4984.4433 242.8817 -113779.9991 1437.0533 3.5851 0.0000 35293.4469 -53103.2367 309.2192 -88396.6836 -52920.4962 309.5402 -11801.6369 429.8908 455910.0936 -11.5563 -11.5761 SMD 3777800 -10.9755 -5.65777 -32.4975 0 -0 33.8706 PRESSURE: 3777800 -11466 73.2091 -149.034 73.2091 -12404.9 111.988 -142.757 106.099 -13395.4 GPRESSURE: 3777800 336.381 310.61 -0.772171 202.555 -26.7898 210.955 37.1676 91.8149 -1225.18 PRESSAVG: 3777800 802.568 -51.2988 42.2042 -51.2988 231.212 165.165 44.1979 153.113 -963.4 GPRESSAVG: 3777800 805.095 -55.6176 55.0141 -38.1618 228.395 156.069 53.6117 156.704 -965.232 ENERGY: 3777800 6366.1671 12278.7376 5000.3936 254.0560 -113422.1543 1198.4072 3.0750 0.0000 35217.0146 -53104.3033 308.5496 -88321.3179 -52912.9518 309.0056 -12422.0970 -305.1947 456827.1717 23.4601 22.7526 SMD 3777900 -11.1395 -5.19342 -32.3224 0 0 -27.3045 PRESSURE: 3777900 -11728.1 19.5684 -60.5543 19.5684 -12441.9 65.0685 -54.1073 50.8867 -13600 GPRESSURE: 3777900 222.676 9.79207 28.7623 304.786 -37.4799 -92.5043 6.85947 -306.887 -1235.91 PRESSAVG: 3777900 796.459 -34.9686 122.271 -34.9686 280.182 15.8221 126.761 1.12918 -1097.14 GPRESSAVG: 3777900 799.617 -37.8875 108.691 -37.4703 278.542 23.009 127.2 5.006 -1096.31 ENERGY: 3777900 6454.9321 12263.8981 5039.5198 245.5475 -113853.1993 1288.2554 1.5420 0.0000 35335.6103 -53223.8939 309.5886 -88559.5042 -53039.0611 309.8978 -12589.9829 -350.2391 456066.6181 -6.8329 -6.0519 SMD 3778000 -11.6217 -5.57734 -32.2337 0 0 -58.4696 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3778000 -10967.7 15.2265 250.317 15.2265 -12213.6 317.593 253.969 307.924 -13067.4 GPRESSURE: 3778000 1087.39 88.5882 83.66 -81.025 340.966 -103.564 299.641 167.654 -1048.22 PRESSAVG: 3778000 819.83 71.9406 145.511 71.9406 412.62 150.854 148.872 139.35 -1178.14 GPRESSAVG: 3778000 822.78 73.5327 157.188 65.5605 413.861 151.203 147.482 125.161 -1182.63 TIMING: 3778000 CPU: 233.858, 0.023362/step Wall: 233.858, 0.023362/step, 1.44065 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3778000 6324.6069 12177.8599 5021.5695 280.7167 -113491.4603 1226.7106 2.2340 0.0000 35259.9366 -53197.8262 308.9256 -88457.7627 -53010.7344 309.5786 -12082.8877 126.7132 456531.9835 18.1034 18.0050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3778000 WRITING COORDINATES TO DCD FILE AT STEP 3778000 WRITING COORDINATES TO RESTART FILE AT STEP 3778000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3778000 FINISHED WRITING RESTART VELOCITIES SMD 3778100 -11.7157 -5.71646 -32.1017 0 0 -104.656 PRESSURE: 3778100 -11173.5 -29.3547 550.571 -29.3547 -12216.3 352.265 556.012 354.086 -13221 GPRESSURE: 3778100 931.573 98.0608 329.138 -130.963 240.241 194.623 374.458 82.4684 -962.52 PRESSAVG: 3778100 816.768 -133.685 161.682 -133.685 349.934 162.984 167.799 159.252 -1159.39 GPRESSAVG: 3778100 811.431 -134.217 154.396 -137.607 347.346 165.303 172.466 168.423 -1153.47 ENERGY: 3778100 6375.9286 12236.2529 5024.7492 237.9578 -113748.2635 1485.0909 1.2100 0.0000 35240.3596 -53146.7144 308.7541 -88387.0740 -52964.1199 309.3368 -12203.5938 69.7646 456361.6628 2.4359 1.7681 SMD 3778200 -11.1824 -5.40259 -31.9793 0 0 -147.539 PRESSURE: 3778200 -11518.9 -239.911 19.6286 -239.911 -11894.4 -210.177 26.2974 -211.671 -13146.3 GPRESSURE: 3778200 865.494 -195.746 -64.0939 -80.8549 471.154 -194.119 95.3738 -95.0711 -1077.12 PRESSAVG: 3778200 773.74 -85.5073 83.8558 -85.5073 405.85 126.066 89.9548 129.41 -1173.58 GPRESSAVG: 3778200 778.745 -80.5643 80.197 -78.382 415.041 129.112 82.5385 132.729 -1186.47 ENERGY: 3778200 6483.0303 12208.4397 5027.0410 239.9453 -113513.0004 1326.8603 1.2190 0.0000 35036.3451 -53190.1197 306.9667 -88226.4648 -53007.6233 308.8713 -12186.5316 86.5079 456273.6604 2.0047 2.4372 SMD 3778300 -11.2957 -5.23984 -32.0517 0 0 -122.741 PRESSURE: 3778300 -12018.7 35.3492 134.826 35.3492 -11815.3 85.665 147.551 83.2717 -14031.8 GPRESSURE: 3778300 443.92 137.066 19.3381 160.111 324.69 97.5975 185.379 -23.0844 -1930.98 PRESSAVG: 3778300 787.881 -73.0304 12.1633 -73.0304 445.152 154.22 18.6935 148.969 -1222.66 GPRESSAVG: 3778300 783.836 -67.8865 14.5488 -94.1368 439.144 151.597 23.1011 150.071 -1210.7 ENERGY: 3778300 6491.4278 12265.9002 5056.0374 239.7001 -113610.3215 1274.5185 1.2617 0.0000 35217.7513 -53063.7246 308.5560 -88281.4759 -52875.9381 309.2099 -12621.9411 -387.4570 456032.4362 3.4576 4.0932 SMD 3778400 -11.7595 -5.71701 -32.326 0 0 -27.7882 PRESSURE: 3778400 -11468.7 -511.525 213.602 -511.525 -12132.1 -224.17 230.026 -228.228 -13366.5 GPRESSURE: 3778400 854.843 -144.455 337.785 -449.257 53.9197 -63.7954 254.836 -29.6179 -1213.73 PRESSAVG: 3778400 769.708 -23.0408 48.285 -23.0408 438.107 109.561 63.6032 101.169 -1186.64 GPRESSAVG: 3778400 770.531 -29.4241 56.3415 -13.6773 430.136 115.737 51.8433 91.5139 -1182.74 ENERGY: 3778400 6421.5297 12229.1542 5053.9261 230.8006 -113518.0032 1164.9034 2.1676 0.0000 35377.4931 -53038.0285 309.9556 -88415.5216 -52848.7990 309.4658 -12322.4399 -101.6554 456327.7609 7.0596 5.9742 SMD 3778500 -11.6657 -5.38652 -32.1227 0 0 -98.7763 PRESSURE: 3778500 -11374.4 68.3283 -68.3704 68.3283 -11319.4 -210.535 -58.2829 -214.866 -12982.7 GPRESSURE: 3778500 871.754 70.3759 -11.3987 -25.6329 677.578 139.074 63.7337 42.2719 -820.307 PRESSAVG: 3778500 755.687 -30.3939 -49.4249 -30.3939 418.985 144.772 -37.841 142.787 -1185.42 GPRESSAVG: 3778500 754.889 -20.7123 -47.1584 -24.65 418.648 136.431 -36.4687 153.203 -1191.28 ENERGY: 3778500 6483.7333 12330.9577 5025.5040 245.2960 -113750.5920 1541.9742 2.1749 0.0000 35058.8178 -53062.1341 307.1636 -88120.9519 -52880.7781 309.9880 -11892.1750 243.0084 454995.9146 -3.5812 -5.9130 SMD 3778600 -11.3334 -6.16189 -31.9522 0 0 -158.328 PRESSURE: 3778600 -11399.5 73.2858 52.3021 73.2858 -11757.2 130.999 71.9459 116.994 -12898.2 GPRESSURE: 3778600 661.715 -88.4856 -33.3257 -96.6375 270.387 164.463 123.48 269.453 -1004.89 PRESSAVG: 3778600 795.316 -17.396 107.524 -17.396 325.689 103.448 124.872 97.2258 -1144.97 GPRESSAVG: 3778600 788.978 -28.2609 106.049 -13.2641 332.438 104.991 128.932 80.0038 -1158.56 ENERGY: 3778600 6392.9822 12321.2931 4986.2777 266.9410 -113593.9147 1302.6408 3.0221 0.0000 35222.2034 -53098.5545 308.5950 -88320.7578 -52911.9193 309.4988 -12018.3023 -24.2623 455508.6886 -7.9878 -12.3815 SMD 3778700 -11.7772 -6.25461 -32.064 0 0 -119.835 PRESSURE: 3778700 -10903.2 52.8126 -96.7713 52.8126 -11898.9 -81.2418 -81.6885 -91.9533 -13327.6 GPRESSURE: 3778700 865.744 -3.8707 90.1177 170.468 241.855 -144.98 -76.4845 -82.0308 -1457.94 PRESSAVG: 3778700 648.09 18.5459 94.0957 18.5459 343.164 109.902 109.952 99.1156 -927.485 GPRESSAVG: 3778700 658.755 9.45125 85.9595 21.6292 342.018 102.474 121.999 110.166 -920.297 ENERGY: 3778700 6410.7930 12274.3700 5043.3519 249.5624 -113490.2548 1208.5089 2.4391 0.0000 35057.2298 -53243.9996 307.1496 -88301.2294 -53056.8495 309.0057 -12043.2290 -116.7817 455225.1399 21.2566 26.8257 SMD 3778800 -11.4095 -5.90391 -31.9477 0 0 -160.594 PRESSURE: 3778800 -11499.8 -424.184 83.7403 -424.184 -12054.9 313.805 93.2758 293.368 -13239.1 GPRESSURE: 3778800 1027.65 -496.294 123.266 -195.485 121.056 185.385 67.4824 157.892 -1164.84 PRESSAVG: 3778800 798.146 -75.286 28.6488 -75.286 328.327 124.081 40.6414 108.625 -1145.36 GPRESSAVG: 3778800 798.891 -68.2479 35.5633 -72.9959 334.63 135.557 18.9248 100.25 -1141.48 ENERGY: 3778800 6346.8148 12310.5658 5011.2792 255.1400 -114085.4730 1438.6544 2.0373 0.0000 35446.6957 -53274.2858 310.5619 -88720.9815 -53080.7724 309.2318 -12264.6288 -5.3777 454288.2959 -6.2943 -2.6541 SMD 3778900 -11.3952 -6.05047 -32.0861 0 0 -112.861 PRESSURE: 3778900 -11486.9 -444.976 -172.065 -444.976 -12031.7 606.019 -162.461 590.466 -13550.9 GPRESSURE: 3778900 648.491 -358.098 -15.8112 -138.127 256.869 411.315 48.9271 419.536 -1242.51 PRESSAVG: 3778900 764.855 -77.155 -1.84788 -77.155 445.721 123.487 7.25232 106.106 -1229.84 GPRESSAVG: 3778900 760.952 -74.9741 -12.0937 -88.4577 445.382 113.968 18.6563 119.053 -1224.18 ENERGY: 3778900 6367.3270 12262.7071 4984.7952 237.5895 -113450.2392 1055.0918 3.0780 0.0000 35294.8733 -53244.7772 309.2317 -88539.6505 -53045.5866 310.0184 -12356.4860 -112.3842 456300.7540 -6.4205 -5.9493 SMD 3779000 -11.0484 -5.78827 -32.1 0 0 -108.384 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3779000 -11781.2 -255.444 65.1633 -255.444 -11815 -8.80438 81.3616 -30.1932 -13835.1 GPRESSURE: 3779000 704.995 -106.307 -7.65748 -158.644 400.897 -88.6434 22.2381 47.6757 -1328.92 PRESSAVG: 3779000 639.298 7.49885 65.9289 7.49885 537.9 19.1986 80.7388 4.60634 -1164.11 GPRESSAVG: 3779000 648.849 14.4607 70.6434 1.22579 527.273 29.0849 79.5526 -2.66644 -1163.69 TIMING: 3779000 CPU: 257.207, 0.02335/step Wall: 257.207, 0.02335/step, 1.43343 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3779000 6453.2976 12176.2260 5051.7340 260.5373 -113614.0233 1105.5020 4.0051 0.0000 35314.8728 -53247.8484 309.4070 -88562.7213 -53050.9658 308.4784 -12477.0823 -74.3439 456249.5924 4.3612 4.1457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3779000 WRITING COORDINATES TO DCD FILE AT STEP 3779000 WRITING COORDINATES TO RESTART FILE AT STEP 3779000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3779000 FINISHED WRITING RESTART VELOCITIES SMD 3779100 -11.4726 -6.41559 -32.3159 0 0 -33.7447 PRESSURE: 3779100 -11469.5 -218.177 -47.6372 -218.177 -11712.7 -69.478 -35.801 -85.0226 -13688.6 GPRESSURE: 3779100 981.52 -258.037 -131.951 -106.25 580.645 105.928 2.33331 72.5566 -1436.19 PRESSAVG: 3779100 687.972 -74.1721 -102.922 -74.1721 425.562 159.27 -90.9592 140.992 -1123.72 GPRESSAVG: 3779100 674.245 -94.9895 -104.343 -57.1674 429.974 164.497 -96.4528 134.246 -1124.54 ENERGY: 3779100 6407.0740 12254.3309 5012.7802 257.8757 -113675.6833 1331.0287 3.5891 0.0000 35145.1743 -53263.8305 307.9202 -88409.0048 -53078.3186 308.5001 -12290.2645 41.9920 455109.8274 -3.3961 -6.7750 SMD 3779200 -11.4989 -6.36538 -32.2559 0 0 -54.9236 PRESSURE: 3779200 -11505.6 -330.534 51.3528 -330.534 -11733 -83.0672 60.2998 -96.9388 -13480.1 GPRESSURE: 3779200 827.228 -515.372 120.347 -236.472 424.521 11.0715 19.5766 71.8979 -1339.29 PRESSAVG: 3779200 682.567 -91.4546 -82.5582 -91.4546 523.606 83.3646 -72.2774 68.8407 -1185.7 GPRESSAVG: 3779200 681.401 -77.3818 -76.4464 -91.8437 531.064 66.3688 -64.1706 71.7971 -1198.65 ENERGY: 3779200 6459.5516 12138.9119 4996.3310 242.5794 -113563.3996 1159.5931 3.3620 0.0000 35234.1670 -53328.9037 308.6999 -88563.0707 -53145.6202 308.8245 -12239.5657 -29.1807 454755.0415 6.8236 4.6063 SMD 3779300 -11.4658 -6.13006 -31.855 0 0 -194.555 PRESSURE: 3779300 -11220.1 -98.5437 51.5444 -98.5437 -11540.6 106.056 57.4568 84.8459 -13203.9 GPRESSURE: 3779300 1038.4 -236.929 217.749 -57.5367 615.18 41.23 160.156 63.7607 -1031.88 PRESSAVG: 3779300 670.946 -30.0661 -120.443 -30.0661 509.14 117.262 -111.677 97.9706 -1152.39 GPRESSAVG: 3779300 681.532 -31.1932 -122.308 -26.8981 506.811 122.095 -102.603 98.8335 -1146.84 ENERGY: 3779300 6436.1672 12266.7838 5052.5145 248.2851 -113727.0611 1222.7012 1.8868 0.0000 35174.9520 -53323.7705 308.1811 -88498.7225 -53138.9841 308.4248 -11988.2218 207.2318 454697.5496 9.2328 13.8357 SMD 3779400 -11.8096 -5.82223 -32.0975 0 0 -110.66 PRESSURE: 3779400 -11754.6 -140.986 -154.412 -140.986 -11909.3 -156.595 -146.25 -168.77 -13772.4 GPRESSURE: 3779400 444.452 42.8613 -185.933 33.3234 38.5774 -233.496 -165.8 -67.9289 -1591.27 PRESSAVG: 3779400 732.12 -57.4873 49.6834 -57.4873 496.013 135.356 54.6342 120.23 -1140.02 GPRESSAVG: 3779400 733.998 -58.1717 50.6564 -74.2389 484.314 133.564 38.3876 132.011 -1133.82 ENERGY: 3779400 6416.1992 12250.6414 5041.4165 254.4177 -113586.0552 1237.0901 2.3491 0.0000 35110.8195 -53273.1216 307.6192 -88383.9412 -53089.2739 308.7803 -12478.7588 -369.4143 456526.9350 29.3699 28.1626 SMD 3779500 -11.5245 -5.60218 -32.1096 0 0 -106.799 PRESSURE: 3779500 -11288.9 72.1179 -47.4294 72.1179 -12346.5 382.68 -40.1967 361.525 -13305.8 GPRESSURE: 3779500 1185.97 87.3198 -154.258 21.1732 127.774 306.096 11.5711 345.224 -975.547 PRESSAVG: 3779500 818.179 67.953 -103.16 67.953 325.207 -3.60779 -94.2265 -22.6247 -1167.2 GPRESSAVG: 3779500 811.2 70.6655 -105.607 78.4784 340.715 0.740798 -90.5127 -29.3757 -1167.12 ENERGY: 3779500 6344.0651 12175.9522 5038.7150 233.7958 -113568.2682 1254.2517 1.6845 0.0000 35059.6628 -53460.1413 307.1710 -88519.8041 -53274.9037 307.7116 -12313.7298 112.7320 455681.0392 -7.9396 -5.0678 SMD 3779600 -11.2995 -5.65648 -32.8053 0 -0 134.55 PRESSURE: 3779600 -11316.3 -152.547 -87.9121 -152.547 -11794.4 51.1795 -83.6834 35.4827 -13167.6 GPRESSURE: 3779600 1065.64 -164.483 -155.579 -213 537.716 36.5714 -177.63 65.9898 -860.576 PRESSAVG: 3779600 800.513 -6.24633 -92.9586 -6.24633 236.744 104.144 -90.0534 86.1975 -1010.86 GPRESSAVG: 3779600 800.608 -14.0781 -91.0441 -12.3492 230.487 97.3428 -88.2336 90.4111 -1017.82 ENERGY: 3779600 6402.8224 12260.5371 5031.3265 251.1086 -113468.2468 1181.2099 1.7796 0.0000 35001.1200 -53338.3427 306.6580 -88339.4627 -53145.5969 307.8117 -12092.7546 247.5923 456143.2147 8.7975 4.4258 SMD 3779700 -11.1827 -5.64745 -32.9703 0 -0 191.508 PRESSURE: 3779700 -12250.7 -5.98781 -325.044 -5.98781 -12641.3 -110.728 -323.772 -133.551 -13508.3 GPRESSURE: 3779700 362.588 -147.974 -197.814 -69.1686 -333.003 -7.29966 -188.351 0.161586 -1449 PRESSAVG: 3779700 701.324 28.1816 -60.8608 28.1816 283.189 97.8905 -57.2981 76.7083 -1027.53 GPRESSAVG: 3779700 697.126 36.4226 -64.3766 31.9679 285.213 109.162 -54.3703 61.19 -1024.59 ENERGY: 3779700 6447.4396 12216.0157 5027.6436 241.1185 -113519.7334 992.4662 2.0147 0.0000 35390.8145 -53202.2206 310.0723 -88593.0351 -53011.4038 308.6067 -12800.1078 -473.1390 456593.5184 -14.3396 -14.0847 SMD 3779800 -11.3028 -5.64523 -32.4957 0 -0 26.2881 PRESSURE: 3779800 -11421.8 85.5814 232.978 85.5814 -12003 320.462 233.651 291.4 -13449.2 GPRESSURE: 3779800 1019 52.5759 217.816 115.347 449.546 286.807 177.599 362.141 -1144.96 PRESSAVG: 3779800 788.06 60.6545 -100.983 60.6545 354.67 97.119 -98.4385 69.8709 -1146.19 GPRESSAVG: 3779800 785.882 64.191 -102.157 57.2139 351.828 88.64 -99.3319 83.2698 -1140.44 ENERGY: 3779800 6382.8107 12240.3356 5026.0375 249.0081 -113692.7823 1363.8248 3.4518 0.0000 35193.0676 -53234.2460 308.3398 -88427.3135 -53035.9489 309.2398 -12291.3400 107.8600 455779.4317 -1.1546 -0.9094 SMD 3779900 -10.9974 -5.59754 -32.4966 0 -0 26.2798 PRESSURE: 3779900 -11611.3 149.342 -179.735 149.342 -11516 370.826 -180.143 353.585 -13634.5 GPRESSURE: 3779900 583.813 245.367 4.11305 228.255 578.287 523.823 -27.2843 383.251 -1394.93 PRESSAVG: 3779900 878.488 -41.7375 -6.80444 -41.7375 355.348 157.157 -6.59945 136.452 -1207.68 GPRESSAVG: 3779900 879.665 -46.0149 2.55596 -25.2057 347.976 156.974 -13.9909 130.588 -1217.17 ENERGY: 3779900 6447.3238 12342.3755 5040.8724 245.8826 -113676.9913 1552.6384 2.3513 0.0000 34942.4655 -53103.0818 306.1442 -88045.5473 -52924.5766 307.9722 -12253.9611 -77.6089 456468.7135 8.7199 3.4904 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3780000 -10.8051 -6.21326 -32.3198 0 0 -35.5192 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3780000 -10858 -7.32059 -104.153 -7.32059 -11290.2 225.155 -101.433 208.378 -12640 GPRESSURE: 3780000 910.425 -30.8711 -25.6348 -35.5897 652.836 81.4921 -14.8624 9.51138 -700.22 PRESSAVG: 3780000 869.18 -38.558 -27.72 -38.558 357.447 215.848 -27.2863 197.689 -1230.89 GPRESSAVG: 3780000 870.742 -37.752 -31.4282 -43.4208 362.205 219.686 -23.906 193.151 -1235.63 TIMING: 3780000 CPU: 280.668, 0.02346/step Wall: 280.668, 0.02346/step, 1.43367 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780000 6331.8199 12272.3562 5073.9177 246.2260 -113457.6554 1340.9801 1.3045 0.0000 35084.0637 -53106.9874 307.3847 -88191.0511 -52918.1513 308.8175 -11596.0712 287.6805 456572.0384 -1.4213 -0.8946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 WRITING COORDINATES TO DCD FILE AT STEP 3780000 WRITING COORDINATES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART VELOCITIES SMD 3780100 -11.438 -6.01232 -32.3083 0 0 -39.8627 PRESSURE: 3780100 -10804.1 -174.344 -127.106 -174.344 -11197.5 380.681 -123.233 359.136 -13151.8 GPRESSURE: 3780100 1403.43 -122.302 -113.931 -70.4816 787.481 157.421 8.02009 124.651 -973.947 PRESSAVG: 3780100 793.736 -82.5036 -17.5525 -82.5036 354.644 188.233 -14.9046 170.195 -1152.73 GPRESSAVG: 3780100 800.523 -83.0586 -18.3182 -90.0701 361.221 188.716 -28.29 170.561 -1146.41 ENERGY: 3780100 6265.0578 12238.2147 5101.8085 241.8283 -113925.6433 1484.4977 2.0416 0.0000 35385.5826 -53206.6121 310.0265 -88592.1947 -53009.7327 308.4837 -11717.7825 405.6546 454589.5926 -1.4502 5.1107 SMD 3780200 -11.5689 -6.01473 -31.9993 0 0 -147.526 PRESSURE: 3780200 -12053.9 14.6934 -406.169 14.6934 -12113.3 413.487 -404.671 389.797 -13663.2 GPRESSURE: 3780200 328.134 66.8087 -222.333 50.1858 -34.234 203.19 -210.975 373.765 -1521.04 PRESSAVG: 3780200 849.439 -122.902 -143.335 -122.902 357.752 161.227 -138.436 136.682 -1184.6 GPRESSAVG: 3780200 847.447 -121.923 -142.188 -121.822 360.885 156.808 -121.704 136.853 -1181.08 ENERGY: 3780200 6451.9828 12219.9899 5101.8743 252.1083 -113494.9757 1227.1524 2.5219 0.0000 35112.2623 -53127.0839 307.6318 -88239.3462 -52943.1055 309.2708 -12610.1368 -409.0462 455962.2085 7.5293 9.0832 LDB: ============= START OF LOAD BALANCING ============== 293.601 LDB: ============== END OF LOAD BALANCING =============== 293.602 SMD 3780300 -11.4005 -5.48989 -32.2565 0 0 -58.5366 PRESSURE: 3780300 -10914.5 169.858 -78.1259 169.858 -11695 431.555 -75.7182 405.397 -13088.7 GPRESSURE: 3780300 1338.33 41.5795 -61.3145 141.511 425.006 252.842 -82.4642 139.719 -849.857 PRESSAVG: 3780300 822.232 -69.6774 -68.5049 -69.6774 331.87 228.077 -67.1271 204.04 -1153.07 GPRESSAVG: 3780300 814.76 -76.2511 -75.1973 -71.1428 329.681 217.513 -70.5085 211.162 -1145.07 ENERGY: 3780300 6413.8239 12222.3983 5039.5683 251.3198 -114119.8983 1866.6968 1.9830 0.0000 35189.1036 -53135.0046 308.3050 -88324.1082 -52949.3072 309.1574 -11899.3925 304.4940 455283.0831 0.3432 -0.2090 LDB: ============= START OF LOAD BALANCING ============== 295.942 LDB: TIME 295.943 LOAD: AVG 1.61049 MAX 1.67528 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32665 LDB: TIME 295.943 LOAD: AVG 1.61049 MAX 1.67528 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32665 LDB: ============== END OF LOAD BALANCING =============== 295.944 SMD 3780400 -11.6157 -4.93093 -32.3252 0 0 -35.0336 PRESSURE: 3780400 -11540.9 -244.731 -114.587 -244.731 -11755.7 174.949 -113.908 156.879 -13434.3 GPRESSURE: 3780400 894.635 -342.135 -140.655 -216.281 468.438 166.68 -119.826 136.442 -1469.39 PRESSAVG: 3780400 852.225 -112.632 -76.2191 -112.632 345.227 266.079 -72.5012 244.151 -1224.27 GPRESSAVG: 3780400 864.114 -110.529 -79.3439 -112.077 339.834 273.235 -69.246 231.04 -1234.17 ENERGY: 3780400 6364.7301 12243.7116 5016.6359 262.9278 -113241.4310 1143.6790 1.4501 0.0000 35096.8110 -53111.4856 307.4964 -88208.2966 -52925.8113 308.3589 -12243.6147 -35.4387 457540.9368 -8.9407 -10.0742 SMD 3780500 -11.5576 -5.43814 -32.0885 0 0 -117.581 PRESSURE: 3780500 -11469.3 229.965 -23.1395 229.965 -11844.5 -11.0672 -22.0876 -28.0259 -13468 GPRESSURE: 3780500 890.077 -46.5769 9.52459 211.485 518.404 1.38202 138.328 -328.185 -1099.52 PRESSAVG: 3780500 897.981 -21.7113 -74.4547 -21.7113 299.759 54.1532 -73.8564 33.3304 -1111.89 GPRESSAVG: 3780500 890.506 -28.049 -70.5537 -18.697 298.686 61.6317 -75.141 43.9023 -1108.65 ENERGY: 3780500 6368.6667 12252.3229 4981.5920 262.8889 -113518.9450 1404.6418 1.6338 0.0000 35191.7969 -53055.4020 308.3286 -88247.1989 -52874.2455 308.3457 -12260.5999 102.9873 456996.7673 28.6172 26.8477 SMD 3780600 -11.9734 -5.33224 -32.059 0 0 -128.19 PRESSURE: 3780600 -10957.7 143.351 -74.6314 143.351 -11831.8 330.464 -72.5677 311.664 -13617.5 GPRESSURE: 3780600 966.675 -9.37943 -147.339 178.42 287.843 81.3936 -126.899 52.6403 -1180.71 PRESSAVG: 3780600 895.947 -52.1443 -34.4677 -52.1443 291.375 138.963 -32.6563 119.367 -1165.45 GPRESSAVG: 3780600 889.819 -40.2401 -27.5221 -62.1116 294.248 142.569 -46.9699 114.868 -1170.03 ENERGY: 3780600 6382.8286 12335.7363 5008.9161 268.4260 -113330.0885 1233.0514 1.0866 0.0000 35006.5722 -53093.4713 306.7058 -88100.0435 -52912.0606 308.5362 -12135.6782 24.6031 456827.4808 7.2902 4.6774 SMD 3780700 -11.6122 -5.57809 -32.2579 0 0 -59.4378 PRESSURE: 3780700 -10746.5 -41.073 103.211 -41.073 -11403.6 233.727 109.865 228.145 -12984.5 GPRESSURE: 3780700 969.709 -127.958 -191.535 -117.587 596.287 243.971 32.5373 127.242 -792.413 PRESSAVG: 3780700 889.44 -46.9981 -65.2786 -46.9981 333.81 112.63 -61.4794 101.261 -1318.44 GPRESSAVG: 3780700 888.365 -57.735 -63.4593 -38.2974 334.19 98.2397 -50.9208 109.706 -1313.17 ENERGY: 3780700 6289.7175 12343.3497 5051.3541 251.9279 -113425.9180 1309.0863 2.5000 0.0000 35023.2610 -53154.7215 306.8520 -88177.9825 -52971.8696 307.9433 -11711.5203 257.8611 456681.8366 -31.7300 -30.2066 SMD 3780800 -11.6862 -5.94682 -31.9808 0 0 -156.064 PRESSURE: 3780800 -11126.7 -13.4511 -137.053 -13.4511 -11335.1 488.158 -127.395 476.037 -13407.2 GPRESSURE: 3780800 899 -120.822 -16.047 -194.916 920.46 262.885 -154.083 332.237 -1116.09 PRESSAVG: 3780800 913.348 -1.62532 41.3001 -1.62532 343.382 154.396 50.634 145.697 -1173.6 GPRESSAVG: 3780800 923.57 5.10942 41.7643 -7.82714 342.904 155.964 58.6792 151.148 -1167.66 ENERGY: 3780800 6345.4871 12243.2047 5006.5826 256.5108 -113497.1026 1357.1553 1.8815 0.0000 35189.1041 -53097.1765 308.3050 -88286.2806 -52911.4443 308.2554 -11956.3508 234.4571 456278.6388 27.7108 32.9373 SMD 3780900 -11.4122 -5.83328 -32.1033 0 0 -113.837 PRESSURE: 3780900 -11563.3 138.997 -161.006 138.997 -12217.7 233.338 -159.38 223.522 -13388.1 GPRESSURE: 3780900 738.655 69.4141 -87.8 63.2121 324.608 52.2201 23.8712 112.019 -979.264 PRESSAVG: 3780900 847.832 -32.76 -48.0767 -32.76 381.024 109.192 -43.7123 99.0132 -1182.02 GPRESSAVG: 3780900 848.549 -28.9765 -48.3223 -35.9147 373.003 118.584 -47.3383 84.8439 -1188.03 ENERGY: 3780900 6309.8109 12361.2711 5034.0461 240.0233 -113555.2672 1294.6156 1.3401 0.0000 35207.4956 -53106.6645 308.4662 -88314.1600 -52921.2369 308.2051 -12389.6674 27.9997 456353.1937 15.6103 11.1727 SMD 3781000 -11.6628 -5.75251 -32.3296 0 0 -35.5585 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3781000 -11288.1 6.04556 -194.01 6.04556 -11814.9 -47.5857 -192.358 -50.2154 -13236.6 GPRESSURE: 3781000 1071.81 -389.787 45.2138 -262.075 612.923 -16.2867 -17.7665 191.844 -647.217 PRESSAVG: 3781000 769.966 0.499654 -56.4232 0.499654 303.15 64.6428 -55.1685 61.3943 -1077.69 GPRESSAVG: 3781000 763.313 -1.43995 -61.3567 2.5405 304.789 68.636 -54.3899 68.0532 -1075.85 TIMING: 3781000 CPU: 304.105, 0.0234375/step Wall: 304.105, 0.0234375/step, 1.42578 hours remaining, 174.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3781000 6391.6073 12272.3948 4983.6646 241.8508 -113349.2454 1301.4737 1.3022 0.0000 35049.2795 -53107.6725 307.0800 -88156.9520 -52929.0852 308.4271 -12113.2101 345.8370 457201.6791 -1.5253 -2.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3781000 WRITING COORDINATES TO DCD FILE AT STEP 3781000 WRITING COORDINATES TO RESTART FILE AT STEP 3781000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3781000 FINISHED WRITING RESTART VELOCITIES SMD 3781100 -11.9487 -5.52311 -32.4104 0 0 -7.84991 PRESSURE: 3781100 -11538.9 9.39559 132.505 9.39559 -12322.4 -165.71 127.369 -167.414 -13509.1 GPRESSURE: 3781100 578.038 -234.856 247.441 -268.654 145.594 -14.0315 234.714 -320.98 -1274.55 PRESSAVG: 3781100 755.548 -17.3624 -22.9043 -17.3624 301.177 -81.6466 -23.3635 -83.8017 -1104.49 GPRESSAVG: 3781100 748.107 -26.6101 -14.8696 -3.96945 300.603 -88.8272 -23.6384 -85.8097 -1105.51 ENERGY: 3781100 6370.2760 12281.7652 5031.1349 264.2769 -113311.3014 1048.9900 1.3579 0.0000 35237.1616 -53076.3390 308.7261 -88313.5005 -52894.5102 307.8406 -12456.8111 -183.6411 457908.7771 -15.9222 -18.9332 SMD 3781200 -11.3252 -6.02666 -32.532 0 -0 34.0571 PRESSURE: 3781200 -11607.3 273.612 -191.3 273.612 -11686.9 2.9644 -184.494 6.4657 -13979.2 GPRESSURE: 3781200 600.505 95.0685 -0.145505 34.1418 253.041 -17.3738 -12.4218 -86.1829 -1855.89 PRESSAVG: 3781200 860.18 -59.2922 -56.9438 -59.2922 355.649 118.947 -55.8817 118.631 -1206.25 GPRESSAVG: 3781200 870.192 -56.0461 -63.789 -58.1403 352.426 119.65 -60.1183 108.893 -1204.33 ENERGY: 3781200 6399.9415 12259.2709 5084.7823 268.1511 -113440.9590 1277.3850 0.9314 0.0000 35065.8193 -53084.6776 307.2249 -88150.4969 -52900.1112 309.3025 -12424.4539 -334.1151 458363.0512 3.1933 6.0954 SMD 3781300 -11.7551 -5.36092 -32.218 0 0 -75.378 PRESSURE: 3781300 -11724.4 -336.065 -6.96512 -336.065 -12101.3 156.713 -0.759327 158.784 -13704.6 GPRESSURE: 3781300 290.747 -314.092 303.62 -482.826 -37.4354 76.3649 195.948 -6.36311 -1671.62 PRESSAVG: 3781300 792.21 -47.4838 -220.478 -47.4838 377.545 61.5683 -217.16 63.5999 -1163.63 GPRESSAVG: 3781300 786.346 -36.9395 -222.608 -50.6622 374.326 63.6104 -205.335 77.6868 -1163.06 ENERGY: 3781300 6426.9394 12382.5092 5056.1011 258.4340 -113243.2630 986.4209 0.7375 0.0000 35116.5257 -53015.5953 307.6692 -88132.1210 -52830.3406 309.4323 -12510.0772 -472.7708 458314.7661 2.0412 -0.7969 SMD 3781400 -11.4199 -5.73692 -32.2973 0 0 -48.1666 PRESSURE: 3781400 -11007.3 138.779 106.191 138.779 -11193.5 447.053 120.263 442.914 -13468 GPRESSURE: 3781400 996.169 1.46861 96.4625 -36.0168 1025.51 150.431 77.2062 411.293 -1191.34 PRESSAVG: 3781400 839.021 3.04197 -225.596 3.04197 271.106 142.881 -214.512 140.741 -1130.81 GPRESSAVG: 3781400 838.262 -1.16939 -204.508 2.35758 282.968 130.505 -217.142 138.786 -1135.78 ENERGY: 3781400 6283.1133 12188.7965 5034.6038 235.7202 -113535.6233 1616.5862 1.2959 0.0000 35152.1330 -53023.3744 307.9811 -88175.5074 -52837.8549 308.4696 -11889.5786 276.7769 457404.2593 -6.8932 -4.8504 SMD 3781500 -11.112 -6.01734 -32.1082 0 0 -114.233 PRESSURE: 3781500 -10862.4 -103.836 -173.554 -103.836 -11937.6 226.517 -162.92 217.669 -13275.1 GPRESSURE: 3781500 976.886 -123.464 -90.2413 -199.527 187.986 94.7165 -11.2595 17.0934 -1208.73 PRESSAVG: 3781500 846.773 -35.5768 -103.767 -35.5768 352.212 159.068 -91.3155 151.068 -1184.02 GPRESSAVG: 3781500 848.904 -35.0866 -126.427 -36.1976 359.684 158.956 -97.5096 152.93 -1186.56 ENERGY: 3781500 6260.4173 12318.2835 5001.6083 254.8896 -113589.5739 1543.0982 1.5144 0.0000 35228.9611 -52980.8014 308.6542 -88209.7625 -52790.8427 308.7305 -12025.0356 -14.6178 458252.1170 4.9884 7.3412 SMD 3781600 -10.7338 -6.44931 -32.169 0 0 -93.4403 PRESSURE: 3781600 -10823 81.3297 -153.232 81.3297 -11395.8 501.018 -148.027 490.026 -13138.3 GPRESSURE: 3781600 1127.48 102.904 -170.293 26.7289 532.014 376.126 -5.69348 254.58 -1060.42 PRESSAVG: 3781600 866.927 61.3204 -61.4795 61.3204 286.874 168.761 -53.1359 158.044 -1201.51 GPRESSAVG: 3781600 877.045 62.5622 -54.117 50.6477 280.377 177.693 -49.6061 143.68 -1195.03 ENERGY: 3781600 6296.9585 12241.9345 5096.5490 248.2493 -113769.6659 1602.9608 1.5394 0.0000 35157.4304 -53124.0440 308.0275 -88281.4744 -52944.4856 309.2195 -11785.6869 199.6910 456677.0646 -15.9027 -12.5359 SMD 3781700 -11.0388 -6.11147 -31.8743 0 0 -196.186 PRESSURE: 3781700 -11243.9 75.0962 67.561 75.0962 -11912 292.803 75.9592 287.904 -13217.8 GPRESSURE: 3781700 893.937 120.666 59.1622 185.747 236.84 199.352 267.857 79.2245 -1108.09 PRESSAVG: 3781700 784.346 59.4817 -66.9205 59.4817 310.202 166.905 -59.2447 156.705 -1058.85 GPRESSAVG: 3781700 781.189 53.901 -54.372 68.5034 312.892 164.426 -70.0067 167.276 -1055.84 ENERGY: 3781700 6291.7446 12312.5840 5023.8288 224.6802 -113119.7383 1154.7260 0.9869 0.0000 35008.2529 -53102.9347 306.7205 -88111.1876 -52920.3651 307.8575 -12124.5726 7.5639 457127.2186 11.9005 12.7464 SMD 3781800 -11.7729 -6.03748 -31.9291 0 0 -177.49 PRESSURE: 3781800 -11993.5 -41.4434 85.9964 -41.4434 -11966.2 365.219 87.7438 362.89 -13027 GPRESSURE: 3781800 567.014 -92.0816 -133.638 109.788 248.208 216.081 -107.568 125.985 -908.325 PRESSAVG: 3781800 677.734 54.2995 33.8342 54.2995 303.634 115.145 37.6468 110.009 -957.526 GPRESSAVG: 3781800 678.768 57.4616 19.1 50.0137 301.018 120.3 49.5672 107.583 -962.416 ENERGY: 3781800 6335.8996 12240.6094 5033.8611 239.1281 -113572.5135 1522.1085 0.2490 0.0000 35162.6115 -53038.0462 308.0729 -88200.6578 -52853.1629 308.2281 -12328.8981 -31.0343 457059.5364 7.9473 5.7902 SMD 3781900 -12.23 -5.77103 -31.9271 0 0 -178.522 PRESSURE: 3781900 -11191.9 -68.0707 228.784 -68.0707 -11468.7 354.773 239.252 349.896 -13502.8 GPRESSURE: 3781900 1093.78 -11.171 42.9548 204.953 667.514 127.929 212.466 17.4595 -1073.45 PRESSAVG: 3781900 742.186 22.0766 52.2805 22.0766 413.148 112.895 54.7097 109.733 -1129.7 GPRESSAVG: 3781900 745.204 30.1008 52.3897 23.6448 415.929 114.781 46.9899 113.128 -1126.82 ENERGY: 3781900 6292.1259 12343.6008 4994.7216 242.3191 -113442.1367 1419.9312 1.0781 0.0000 35061.7621 -53086.5979 307.1894 -88148.3600 -52907.1308 308.7547 -12054.4883 229.2794 457148.1445 8.5444 11.4383 SMD 3782000 -11.9497 -5.75188 -32.0808 0 0 -125.492 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3782000 -11997.7 -475.865 150.213 -475.865 -12453.7 457.167 169.101 459.99 -13756.7 GPRESSURE: 3782000 595.685 -79.1568 -47.9724 -254.826 161.602 300.904 138.708 204.72 -1476.65 PRESSAVG: 3782000 770.494 31.6968 60.2702 31.6968 384.225 112.792 74.9268 111.462 -1131.09 GPRESSAVG: 3782000 765.329 33.26 57.565 32.6534 384.288 116.534 80.9889 116.451 -1131.91 TIMING: 3782000 CPU: 327.572, 0.0234669/step Wall: 327.572, 0.0234669/step, 1.42105 hours remaining, 174.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3782000 6259.5237 12190.1169 4998.9538 257.8846 -113325.4832 1285.0342 2.8663 0.0000 35157.3540 -53173.7496 308.0269 -88331.1037 -52990.4513 307.9379 -12736.0346 -239.7875 457471.8062 7.8762 5.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3782000 WRITING COORDINATES TO DCD FILE AT STEP 3782000 WRITING COORDINATES TO RESTART FILE AT STEP 3782000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3782000 FINISHED WRITING RESTART VELOCITIES SMD 3782100 -11.1109 -5.6859 -31.8924 0 0 -191.285 PRESSURE: 3782100 -11266.4 -113.879 429.941 -113.879 -11422.8 120.675 443.035 120.057 -12842.3 GPRESSURE: 3782100 1102.44 -1.72434 278.947 76.8635 849.553 97.2339 249.78 99.8833 -669.627 PRESSAVG: 3782100 763.987 -34.2869 70.727 -34.2869 519.16 161.927 86.7428 161.29 -1262.73 GPRESSAVG: 3782100 758.434 -44.8649 75.3785 -33.9976 510.885 160.395 84.1178 150.216 -1267.97 ENERGY: 3782100 6172.2772 12224.3862 5044.3324 241.6194 -113609.9440 1505.9817 2.1181 0.0000 35285.3798 -53133.8493 309.1486 -88419.2290 -52949.2410 308.9617 -11843.8289 427.4567 456928.5190 6.8049 0.4502 SMD 3782200 -11.0646 -5.66201 -32.1052 0 0 -117.697 PRESSURE: 3782200 -11179.5 50.6184 385.583 50.6184 -11062.4 451.645 401.035 443.65 -13360.6 GPRESSURE: 3782200 685.035 109.166 331.527 186.726 882.946 369.711 160.819 389.816 -1213.18 PRESSAVG: 3782200 819.577 -13.343 45.3866 -13.343 433.143 217.11 60.2035 210.518 -1251.23 GPRESSAVG: 3782200 818.537 -29.2771 50.748 -11.4707 435.375 219.036 55.5148 214.823 -1253.92 ENERGY: 3782200 6270.7356 12286.8611 5041.2135 238.5468 -113441.2998 1437.6661 2.0487 0.0000 35093.1309 -53071.0971 307.4642 -88164.2280 -52887.7554 308.1101 -11867.5187 118.2662 457908.0509 0.4976 -0.0026 SMD 3782300 -10.9661 -5.7978 -32.1103 0 0 -116.267 PRESSURE: 3782300 -11033 -113.369 -59.894 -113.369 -11420.8 229.298 -37.4746 223.798 -13345.8 GPRESSURE: 3782300 1011.66 47.8207 -316.761 58.0678 367.291 163.981 -163.445 193.073 -1177.53 PRESSAVG: 3782300 749.584 31.7304 119.799 31.7304 433.144 135.169 138.968 127.517 -1259.15 GPRESSAVG: 3782300 756.143 30.0869 113.888 46.4464 426.508 123.87 129.441 130.869 -1255.92 ENERGY: 3782300 6299.8059 12080.6653 5054.4585 255.0863 -113386.7424 1361.6601 3.4707 0.0000 35179.5302 -53152.0655 308.2212 -88331.5957 -52967.4475 307.8235 -11933.1923 67.1422 457792.8697 -25.4738 -24.4248 SMD 3782400 -10.7575 -5.95571 -32.4241 0 0 -7.61735 PRESSURE: 3782400 -11532.7 -73.0155 154.503 -73.0155 -11428.7 73.1087 173.266 67.1958 -13011.6 GPRESSURE: 3782400 548.64 -28.4597 1.41224 -118.257 313.786 221.263 123.032 228.669 -1110.23 PRESSAVG: 3782400 752.408 -16.4929 137.452 -16.4929 529.391 207.795 158.58 202.662 -1252.99 GPRESSAVG: 3782400 752.899 -8.27611 135.481 -36.782 539.946 208.343 174.719 205.5 -1250.73 ENERGY: 3782400 6293.4052 12372.3641 5020.6218 234.7046 -113679.0088 1451.5515 5.2871 0.0000 35147.0435 -53154.0310 307.9365 -88301.0745 -52962.0976 308.9878 -11991.0111 -82.6020 456514.8889 9.6022 14.0381 SMD 3782500 -11.0987 -6.12655 -32.3987 0 0 -16.7838 PRESSURE: 3782500 -11234.8 1.07028 -73.654 1.07028 -10908.5 102.807 -51.1679 94.5786 -13514.8 GPRESSURE: 3782500 878.062 -18.4695 -18.8208 33.2208 956.599 98.2175 7.32293 278.047 -1128.83 PRESSAVG: 3782500 780.202 -52.4378 96.4311 -52.4378 573.224 100.99 117.092 92.5328 -1316.42 GPRESSAVG: 3782500 778.078 -36.4108 97.3972 -56.3536 580.56 109.822 104.954 89.5856 -1320.48 ENERGY: 3782500 6288.0684 12226.6760 5115.5358 236.0970 -113288.5592 1107.0306 4.7416 0.0000 35236.2859 -53074.1237 308.7184 -88310.4097 -52889.8202 308.6442 -11886.0139 235.2777 456762.2275 12.3342 12.7209 SMD 3782600 -11.1619 -5.6422 -32.355 0 0 -32.3033 PRESSURE: 3782600 -11325.1 209.903 457.234 209.903 -11630 272.793 472.015 265.166 -13669.7 GPRESSURE: 3782600 1157.05 23.8523 219.071 153.643 507.165 110.433 211.819 252.619 -1308.42 PRESSAVG: 3782600 803.558 36.0248 100.802 36.0248 518.076 151.464 119.612 142.123 -1358.89 GPRESSAVG: 3782600 810.428 24.8569 104.413 39.9575 514.466 139.962 121.68 146.292 -1349.5 ENERGY: 3782600 6415.5563 12257.8302 5014.8747 237.3593 -113646.7758 1466.0001 2.3812 0.0000 35214.9723 -53037.8018 308.5317 -88252.7741 -52848.5773 308.9915 -12208.2681 118.6013 455815.0123 -12.4200 -8.2029 SMD 3782700 -11.5574 -5.75022 -32.1675 0 0 -97.7745 PRESSURE: 3782700 -11396.1 -95.1589 -136.728 -95.1589 -11506.6 -51.7373 -128.497 -75.439 -13247 GPRESSURE: 3782700 838.869 -222.276 -204.622 -145.201 519.121 -88.1642 -206.643 -23.3289 -1097.58 PRESSAVG: 3782700 786.082 -61.538 14.1173 -61.538 501.156 109.879 28.1626 91.5234 -1259.43 GPRESSAVG: 3782700 775.474 -58.8397 10.1639 -58.8468 491.364 114.598 31.2022 85.7794 -1263.3 ENERGY: 3782700 6328.0986 12202.7906 5049.3188 254.4908 -113105.2508 1047.7570 2.4504 0.0000 35139.5972 -53080.7474 307.8713 -88220.3446 -52897.3788 309.2697 -12049.9449 86.8040 456919.8944 9.2696 1.1803 SMD 3782800 -11.1856 -5.70018 -31.9386 0 0 -177.666 PRESSURE: 3782800 -11864.4 60.686 236.545 60.686 -12094.4 499.98 252.383 482.123 -13707 GPRESSURE: 3782800 512.977 -126.325 139.426 -212.244 203.33 337.4 70.7332 309.485 -1303.15 PRESSAVG: 3782800 793.933 -10.687 -46.8517 -10.687 376.891 127.057 -36.7376 108.519 -1191.06 GPRESSAVG: 3782800 798.377 2.73533 -46.0266 -11.786 376.859 128.918 -45.8285 93.2437 -1190.29 ENERGY: 3782800 6353.2794 12169.1536 5084.1391 245.4977 -113534.1636 1282.7878 3.6551 0.0000 35316.1393 -53079.5115 309.4180 -88395.6508 -52897.1557 308.9954 -12555.2580 -195.6131 456139.0856 -6.7457 -5.0188 SMD 3782900 -10.777 -5.88401 -32.5485 0 -0 33.8812 PRESSURE: 3782900 -11519.3 239.685 0.425532 239.685 -11362.7 -239.371 18.6358 -262.38 -13767.8 GPRESSURE: 3782900 775.075 -29.1803 -5.97787 52.115 681.105 -135.299 -41.304 -13.7288 -1264.4 PRESSAVG: 3782900 740.444 19.0094 -33.318 19.0094 479.358 98.5573 -14.6784 78.3046 -1224.98 GPRESSAVG: 3782900 746.871 7.99291 -34.3326 18.7143 473.183 95.9977 -4.84181 89.445 -1227.95 ENERGY: 3782900 6302.7268 12242.7887 5076.0193 241.6976 -113508.0223 1254.9852 3.9071 0.0000 35414.5735 -52971.3243 310.2805 -88385.8978 -52785.8610 309.0899 -12216.5869 63.9278 455393.4156 -1.7271 -2.6320 SMD 3783000 -10.6408 -5.82094 -32.4847 0 -0 11.3748 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3783000 -11636.1 122.757 522.819 122.757 -10974.1 92.4562 538.404 72.7695 -13364.5 GPRESSURE: 3783000 603.141 -79.4896 411.054 -30.0538 748.679 88.0368 244.432 188.489 -976.254 PRESSAVG: 3783000 816.906 71.6838 47.2286 71.6838 466.288 57.6036 65.5408 35.4876 -1265.95 GPRESSAVG: 3783000 816.054 70.941 58.6916 79.6996 464.49 59.6624 67.2107 40.5234 -1261.94 TIMING: 3783000 CPU: 351.1, 0.0235283/step Wall: 351.1, 0.0235283/step, 1.41823 hours remaining, 174.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3783000 6360.9849 12264.5741 5084.2274 247.4384 -113484.6470 1352.7280 1.8730 0.0000 35194.0645 -52978.7566 308.3485 -88172.8211 -52804.4127 309.9108 -11991.5965 125.1888 455747.8515 5.7489 6.2029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3783000 WRITING COORDINATES TO DCD FILE AT STEP 3783000 WRITING COORDINATES TO RESTART FILE AT STEP 3783000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3783000 FINISHED WRITING RESTART VELOCITIES SMD 3783100 -10.1187 -6.40268 -32.6913 0 -0 82.7931 PRESSURE: 3783100 -11328.5 225.974 294.212 225.974 -11579.3 151.93 309.178 125.363 -13695.1 GPRESSURE: 3783100 857.28 30.4157 62.201 122.688 381.136 61.1051 56.3355 56.0072 -1451.01 PRESSAVG: 3783100 780.691 25.8692 123.575 25.8692 428.331 54.8171 140.278 33.7447 -1278.32 GPRESSAVG: 3783100 771.001 28.3479 106.639 32.5518 447.979 44.7474 134.627 40.5112 -1286.94 ENERGY: 3783100 6341.9537 12235.6873 4999.2509 233.5616 -113485.8183 1364.1243 3.3680 0.0000 35332.8352 -52975.0372 309.5643 -88307.8725 -52793.5478 309.6763 -12200.9601 -70.8655 456501.4638 -23.0983 -22.6531 SMD 3783200 -9.54452 -6.61025 -32.8944 -0 -0 152.997 PRESSURE: 3783200 -11156.6 -352.144 -25.0123 -352.144 -11308.5 -115.146 -12.6796 -145.008 -13785.2 GPRESSURE: 3783200 1073.49 -117.936 33.8858 21.849 513.866 25.0127 -21.7638 -308.836 -1569.59 PRESSAVG: 3783200 946.577 77.7726 106.103 77.7726 405.459 77.6202 116.441 51.3484 -1275.2 GPRESSAVG: 3783200 949.846 73.0163 106.63 82.0698 409.71 86.4032 120.049 42.1918 -1271.02 ENERGY: 3783200 6284.0254 12391.6525 5042.2329 255.6405 -113624.5728 1419.7179 3.1585 0.0000 35145.7522 -53082.3930 307.9252 -88228.1452 -52897.6751 310.1379 -12083.4489 5.9221 455997.4820 25.6135 29.5134 SMD 3783300 -9.5656 -6.19877 -33.3096 -0 -0 296.881 PRESSURE: 3783300 -12154.7 275.804 248.359 275.804 -11883.4 -39.4123 263.082 -68.8455 -13636.8 GPRESSURE: 3783300 471.95 185.75 -16.7438 63.7421 292.984 -115.66 87.3026 158.496 -1361.08 PRESSAVG: 3783300 866.747 -33.5366 105.234 -33.5366 393.149 24.7985 119.239 -5.1922 -1297.18 GPRESSAVG: 3783300 869.378 -31.7237 106.293 -50.4787 385.524 28.2328 118.756 1.6693 -1291.23 ENERGY: 3783300 6306.9268 12250.6503 5023.6423 244.4667 -113398.6911 1244.3092 3.6019 0.0000 35235.7487 -53089.3453 308.7137 -88325.0940 -52904.0258 309.6368 -12558.3126 -198.7156 456731.4973 -12.4288 -12.1105 SMD 3783400 -9.95574 -6.13814 -32.6532 0 -0 68.5114 PRESSURE: 3783400 -11037.1 -213.489 226.717 -213.489 -12441 107.738 240.58 86.9975 -13320.6 GPRESSURE: 3783400 952.538 11.3777 96.0666 -7.43422 326.322 9.136 -57.6475 194.904 -1038.62 PRESSAVG: 3783400 836.409 -27.0956 39.646 -27.0956 403.474 21.5848 53.2333 -4.69323 -1216.98 GPRESSAVG: 3783400 829.4 -24.6341 54.6938 -39.0226 402.053 27.9146 52.3263 -0.557868 -1221.47 ENERGY: 3783400 6273.4476 12351.1647 5016.1059 269.0135 -113477.8012 1364.0049 2.8010 0.0000 35145.5948 -53055.6688 307.9238 -88201.2636 -52868.6245 309.0211 -12266.2213 80.0799 456105.8773 7.6333 3.3274 SMD 3783500 -10.2749 -6.0535 -32.3654 0 0 -31.838 PRESSURE: 3783500 -10232.2 -217.711 173.27 -217.711 -12069.7 324.61 183.519 299.588 -13198.2 GPRESSURE: 3783500 1485.77 -70.8978 233.647 -152.091 506.025 148.061 170.698 145.083 -920.238 PRESSAVG: 3783500 893.367 -84.8749 100.534 -84.8749 346.961 68.2451 114.359 44.9436 -1261.38 GPRESSAVG: 3783500 894.852 -86.2886 101.841 -65.4128 347.839 47.176 114.352 44.3486 -1269.19 ENERGY: 3783500 6363.2746 12244.1748 4982.9239 241.4292 -113752.7521 1621.6582 2.8374 0.0000 35229.3756 -53067.0785 308.6579 -88296.4541 -52882.1940 308.9444 -11833.3408 357.1842 455918.6131 -7.0166 -8.8334 SMD 3783600 -10.4754 -5.78678 -32.3518 0 0 -36.9104 PRESSURE: 3783600 -11324.3 -20.5131 68.4289 -20.5131 -12133.1 22.522 76.2503 0.569637 -13152.3 GPRESSURE: 3783600 790.736 -85.5935 12.0534 24.7835 256.773 87.5209 117.992 126.057 -992.247 PRESSAVG: 3783600 849.847 13.9951 61.1506 13.9951 410.143 48.1411 71.5623 26.7303 -1217.16 GPRESSAVG: 3783600 853.927 20.7139 50.9012 11.5041 412.835 61.222 73.182 13.3033 -1216.66 ENERGY: 3783600 6274.6862 12210.8622 5054.4322 258.4211 -113310.1446 1159.2934 1.9109 0.0000 35243.1220 -53107.4167 308.7783 -88350.5387 -52919.4498 308.3354 -12203.2144 18.4210 456026.9345 14.2779 16.7003 SMD 3783700 -10.3923 -5.64673 -32.4613 0 -0 0.787807 PRESSURE: 3783700 -11294.3 -68.1696 45.2383 -68.1696 -11853.8 68.4848 56.9158 40.6796 -13915.9 GPRESSURE: 3783700 872.103 -56.4112 22.3047 24.6004 394.874 90.928 -48.1551 -38.8361 -1642.79 PRESSAVG: 3783700 840.559 -21.6155 -48.9794 -21.6155 364.894 89.0542 -38.6706 64.0728 -1192.87 GPRESSAVG: 3783700 845.206 -34.6726 -46.215 -25.1879 356.612 87.5748 -37.7449 63.4819 -1185.92 ENERGY: 3783700 6422.6027 12051.4554 5069.7355 243.8416 -113365.0080 1308.8761 2.5967 0.0000 35262.3354 -53003.5646 308.9467 -88265.9001 -52818.4902 309.1054 -12354.6797 -125.2703 456797.6252 4.1947 5.2980 SMD 3783800 -10.567 -5.8266 -32.522 0 -0 21.5365 PRESSURE: 3783800 -10939.9 -453.764 73.7772 -453.764 -11490.6 278.764 83.1931 255.938 -13143 GPRESSURE: 3783800 1232.49 -103.884 180.974 -75.693 716.744 181.482 281.99 83.4722 -820.454 PRESSAVG: 3783800 857.831 -95.2938 79.861 -95.2938 406.216 57.1288 90.5439 31.6603 -1210.16 GPRESSAVG: 3783800 853.772 -92.1528 75.4412 -90.1607 405.707 55.5615 82.182 34.3928 -1211.59 ENERGY: 3783800 6375.7874 12376.0810 5027.8292 246.5169 -113552.3865 1435.9890 1.6999 0.0000 35162.8477 -52925.6354 308.0750 -88088.4830 -52738.4507 308.9206 -11857.8222 376.2595 456156.3150 17.9623 15.9642 SMD 3783900 -10.5343 -5.91696 -31.9526 0 0 -176.617 PRESSURE: 3783900 -11041.8 -140.355 -236.561 -140.355 -11514.6 263.478 -227.086 252.461 -13551.3 GPRESSURE: 3783900 1013.04 -71.7138 -94.7366 -151.646 429.727 100.641 -113.335 45.7801 -1032.05 PRESSAVG: 3783900 861.007 -47.3875 85.2459 -47.3875 400.088 149.772 95.2702 135.756 -1257.33 GPRESSAVG: 3783900 853.775 -37.8329 75.8605 -62.2224 406.609 145.656 114.548 143.243 -1255.83 ENERGY: 3783900 6372.0956 12252.2642 5039.3944 235.8417 -113222.2159 1229.5457 0.7870 0.0000 35153.1895 -52939.0977 307.9904 -88092.2872 -52749.7513 309.2147 -12035.8740 136.9043 456041.0541 1.2558 1.5194 SMD 3784000 -10.295 -5.99708 -32.133 0 0 -114.289 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3784000 -11408 -8.08421 -447.73 -8.08421 -11609.9 549.321 -436.046 524.23 -13132.8 GPRESSURE: 3784000 701.187 -206.946 -365.687 40.1078 565.6 409.858 -100.531 177.903 -1038.32 PRESSAVG: 3784000 868.59 -54.7592 46.8776 -54.7592 432.835 93.3544 58.3899 78.5192 -1243.22 GPRESSAVG: 3784000 871.126 -63.77 60.8066 -37.2012 428.929 100.34 45.1784 59.41 -1237.03 TIMING: 3784000 CPU: 374.558, 0.0234576/step Wall: 374.558, 0.0234576/step, 1.40746 hours remaining, 174.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3784000 6368.7911 12212.5778 5018.5218 248.3409 -113327.4473 1277.9971 2.2320 0.0000 35121.7421 -53077.2445 307.7149 -88198.9866 -52897.1232 308.5585 -12050.2554 76.1563 455815.7932 19.4022 21.0078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3784000 WRITING COORDINATES TO DCD FILE AT STEP 3784000 WRITING COORDINATES TO RESTART FILE AT STEP 3784000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3784000 FINISHED WRITING RESTART VELOCITIES SMD 3784100 -9.94251 -5.77076 -32.4179 0 0 -15.6659 PRESSURE: 3784100 -11658.9 326.562 121.503 326.562 -11944 474.546 140.862 457.516 -13323.1 GPRESSURE: 3784100 652.191 99.8328 35.5185 64.3228 177.735 314.575 252.695 333.119 -1301.28 PRESSAVG: 3784100 789.06 35.6493 130.854 35.6493 326.013 28.7858 145.579 6.04433 -1112.22 GPRESSAVG: 3784100 796.102 46.6539 127.832 21.4482 324.363 35.2892 145.037 24.474 -1123.87 ENERGY: 3784100 6439.3765 12155.2142 5080.9801 253.2987 -113541.0738 1253.9275 3.5696 0.0000 35235.8993 -53118.8078 308.7150 -88354.7071 -52931.4285 308.6341 -12308.6743 -157.1188 455592.6513 0.9507 -1.1342 SMD 3784200 -9.52682 -5.98812 -32.2006 0 0 -91.5062 PRESSURE: 3784200 -11619.1 116.197 -154.428 116.197 -11405.3 72.4202 -138.465 63.8376 -13484.6 GPRESSURE: 3784200 610.051 225.866 35.8461 -82.9513 602.294 20.9516 44.6017 62.4209 -1251.13 PRESSAVG: 3784200 662.275 98.9832 46.086 98.9832 456.479 190.408 63.3005 176.649 -1174.71 GPRESSAVG: 3784200 662.47 88.6574 52.2018 110.349 457.24 186.945 61.3012 168.136 -1168.3 ENERGY: 3784200 6378.4213 12202.0122 5062.4838 256.0977 -113415.8854 1182.8352 3.9398 0.0000 35202.4009 -53127.6945 308.4215 -88330.0954 -52946.2545 308.5541 -12169.6655 -12.9267 455674.0370 -18.6535 -16.1983 LDB: ============= START OF LOAD BALANCING ============== 387.438 LDB: ============== END OF LOAD BALANCING =============== 387.438 SMD 3784300 -9.16631 -5.68895 -32.3334 0 0 -45.7003 PRESSURE: 3784300 -11929.5 -167.151 148.396 -167.151 -11678.7 221.579 158.171 206.978 -13710.2 GPRESSURE: 3784300 410.526 -224.104 567.138 -156.651 150.741 96.3216 260.238 287.699 -1757.94 PRESSAVG: 3784300 756.266 -20.7249 99.9463 -20.7249 415.742 135.047 112.514 126.222 -1097.6 GPRESSAVG: 3784300 760.306 -22.3868 87.7137 -28.984 414.941 134.351 110.875 131.92 -1102.46 ENERGY: 3784300 6496.6590 12183.1565 5059.5301 235.4284 -113262.7090 1013.1781 1.1314 0.0000 35154.8766 -53118.7489 308.0052 -88273.6255 -52936.0308 308.7450 -12439.4631 -398.8921 456751.3258 24.8034 24.2625 LDB: ============= START OF LOAD BALANCING ============== 389.768 LDB: TIME 389.769 LOAD: AVG 1.61611 MAX 1.68205 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32871 LDB: TIME 389.769 LOAD: AVG 1.61611 MAX 1.68205 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32871 LDB: ============== END OF LOAD BALANCING =============== 389.77 SMD 3784400 -9.33504 -5.49606 -32.2693 0 0 -68.3457 PRESSURE: 3784400 -11411.6 -475.854 -0.138802 -475.854 -11647 -150.059 12.4217 -172.562 -13375.4 GPRESSURE: 3784400 743.51 -279.858 185.18 -307.756 162.725 27.9449 41.4579 -152.448 -1247.7 PRESSAVG: 3784400 722.013 -79.9845 27.1323 -79.9845 462.247 58.9911 39.1588 37.2308 -1205.33 GPRESSAVG: 3784400 714.584 -74.6936 27.9722 -68.1825 461.454 56.5945 36.4324 32.5552 -1199.93 ENERGY: 3784400 6363.4815 12404.3259 5057.5703 239.4563 -113272.4850 1126.5841 1.7585 0.0000 35018.7966 -53060.5118 306.8129 -88079.3084 -52878.1277 308.6610 -12144.6603 -113.8218 456948.7205 -7.0223 -7.9637 SMD 3784500 -9.93679 -5.25408 -32.6595 0 -0 66.8828 PRESSURE: 3784500 -11389.7 -104.612 102.805 -104.612 -11126.3 -98.2292 116.395 -116.657 -12870.4 GPRESSURE: 3784500 909.203 15.488 202.453 -10.0787 784.227 21.8129 148.174 -99.9016 -737.934 PRESSAVG: 3784500 717.117 -13.7066 58.7204 -13.7066 413.301 43.0891 74.6961 22.6412 -1094.42 GPRESSAVG: 3784500 718.098 -17.4623 55.9209 -15.4711 416.45 49.5445 85.8991 28.9828 -1099.52 ENERGY: 3784500 6385.4597 12277.0887 5009.6859 244.9306 -113462.5309 1209.3326 1.8632 0.0000 35275.3962 -53058.7741 309.0611 -88334.1703 -52877.6971 308.7100 -11795.4880 318.4987 455284.1469 12.0001 11.6747 SMD 3784600 -10.5339 -5.4363 -32.9139 0 -0 154.909 PRESSURE: 3784600 -11768.6 -562.976 195.431 -562.976 -11846.6 119.581 211.672 99.8613 -12855.6 GPRESSURE: 3784600 577.131 -277.56 137.755 -297.152 244.532 115.576 -35.8995 11.5814 -841.2 PRESSAVG: 3784600 674.194 -154.447 152.868 -154.447 361.799 165.491 170.672 148.404 -1109.37 GPRESSAVG: 3784600 680.242 -154.059 159.442 -152.018 356.053 162.558 169.133 151.674 -1102.02 ENERGY: 3784600 6429.4053 12193.1178 5053.8877 238.5308 -113312.6925 1112.3961 2.1921 0.0000 35330.7367 -52952.4261 309.5459 -88283.1628 -52770.8167 309.3014 -12156.9449 -6.5123 455615.0009 -24.4602 -21.9091 SMD 3784700 -10.1669 -5.98955 -32.8056 0 -0 116.929 PRESSURE: 3784700 -11746.7 -305.054 51.8468 -305.054 -11953.7 346.195 63.8631 321.357 -13567.8 GPRESSURE: 3784700 433.507 -302.653 20.5842 -195.716 159.044 202.465 0.851378 289.381 -1298.26 PRESSAVG: 3784700 767.848 -213.408 -35.153 -213.408 383.737 184.605 -23.7809 164.523 -1106.34 GPRESSAVG: 3784700 760.95 -206.716 -30.1742 -219.06 389.409 180.019 -19.9025 159.523 -1108.63 ENERGY: 3784700 6319.0120 12172.2539 5032.2198 257.5354 -113452.7087 1247.9371 1.8552 0.0000 35443.4763 -52978.4190 310.5337 -88421.8953 -52789.9882 309.8666 -12422.7304 -235.2351 456354.0345 15.0823 13.9088 SMD 3784800 -9.63234 -6.52416 -32.1694 0 0 -104.423 PRESSURE: 3784800 -11645 -298.976 -114.541 -298.976 -12175.8 -42.2884 -98.0835 -66.812 -12982.2 GPRESSURE: 3784800 546.066 -50.5444 -118.321 -152.354 70.4469 224.799 46.5036 31.8379 -1104.06 PRESSAVG: 3784800 718.199 -137.031 71.1891 -137.031 209.481 143.077 81.9789 115.472 -928.814 GPRESSAVG: 3784800 718.163 -145.151 63.2456 -129.604 211.411 141.676 81.3207 120.128 -938.187 ENERGY: 3784800 6340.2272 12345.7391 5044.1218 238.5687 -113204.3145 1087.6988 2.2127 0.0000 35163.5712 -52982.1750 308.0813 -88145.7462 -52800.5714 309.3727 -12267.6865 -162.5143 456690.0697 -0.3781 -2.8711 SMD 3784900 -9.56666 -7.02964 -32.3946 0 0 -26.5541 PRESSURE: 3784900 -11628.9 -247.633 128.859 -247.633 -12453.8 193.923 146.379 177.022 -13394.5 GPRESSURE: 3784900 636.285 73.8669 133.611 -217.558 -46.2667 194.632 106.803 78.8395 -1558.05 PRESSAVG: 3784900 871.334 -174.286 122.127 -174.286 215.406 159.659 139.222 138.67 -1056.34 GPRESSAVG: 3784900 870.32 -170.765 123.116 -184.137 211.751 161.24 138.763 136.191 -1060.01 ENERGY: 3784900 6460.8330 12262.5830 5085.8054 246.6794 -113332.3303 1198.9231 2.3063 0.0000 35190.8486 -52884.3515 308.3203 -88075.2001 -52702.9786 309.4825 -12492.3827 -322.6766 456618.5764 10.1343 7.3544 SMD 3785000 -9.85853 -6.74834 -32.2882 0 0 -63.8535 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3785000 -11562.1 -47.13 6.92579 -47.13 -11955.4 205.672 29.8676 190.789 -12932.1 GPRESSURE: 3785000 695.58 148.113 136.277 -74.4881 347.756 58.5583 -24.04 114.119 -1133.34 PRESSAVG: 3785000 860.751 15.6653 45.8411 15.6653 145.968 156.665 65.2407 139.875 -985.871 GPRESSAVG: 3785000 862.805 15.9377 56.3161 9.44654 148.819 163.214 64.9673 144.598 -978.458 TIMING: 3785000 CPU: 398, 0.0234422/step Wall: 398, 0.0234422/step, 1.40002 hours remaining, 174.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3785000 6341.2020 12345.7092 4985.7934 244.1813 -113165.7659 1089.8697 2.9950 0.0000 35246.0463 -52909.9690 308.8039 -88156.0153 -52728.4501 310.2112 -12149.9051 -30.0017 457075.1873 6.9493 11.0555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3785000 WRITING COORDINATES TO DCD FILE AT STEP 3785000 WRITING COORDINATES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART VELOCITIES SMD 3785100 -9.95094 -6.45711 -32.4775 0 -0 1.55963 PRESSURE: 3785100 -11875.8 369.065 -92.9767 369.065 -12387.4 211.792 -82.9803 197.26 -13364.9 GPRESSURE: 3785100 509.871 -6.79805 -26.9232 -10.256 -8.42866 195.659 -28.1931 182.269 -1378.43 PRESSAVG: 3785100 801.983 -11.5363 113.111 -11.5363 245.974 148.413 128.688 134.62 -940.263 GPRESSAVG: 3785100 803.841 -9.41004 103.932 -12.3479 252.959 145.135 127.976 122.423 -946.322 ENERGY: 3785100 6449.1744 12143.6855 5047.5961 239.0752 -113632.9773 1437.3957 1.4924 0.0000 35470.1115 -52844.4466 310.7671 -88314.5581 -52667.1538 309.8753 -12542.7166 -292.3287 456341.4352 35.8983 36.8259 SMD 3785200 -10.571 -6.02232 -32.4574 0 0 -5.78186 PRESSURE: 3785200 -11080.3 454.087 201.593 454.087 -12241.4 115.449 211.827 106.206 -12897 GPRESSURE: 3785200 1019.44 238.827 178.328 338.184 -48.7938 85.6863 196.4 128.461 -650.799 PRESSAVG: 3785200 839.64 110.301 157.054 110.301 189.68 140.5 168.712 127.432 -946.869 GPRESSAVG: 3785200 837.911 106.839 159.326 121.017 185.226 134.292 160.67 131.946 -941.841 ENERGY: 3785200 6384.6668 12183.7162 5064.5666 254.2934 -113559.7605 1456.5376 1.2561 0.0000 35376.4651 -52838.2587 309.9466 -88214.7238 -52651.2862 309.9776 -12072.8955 106.6151 457042.2841 27.4837 27.0987 SMD 3785300 -10.7294 -5.86882 -32.5527 0 -0 26.9887 PRESSURE: 3785300 -11692.7 -61.0631 714.903 -61.0631 -11260.9 50.1949 726.595 23.2538 -13119 GPRESSURE: 3785300 554.127 -34.0799 401.256 -44.1728 803.182 -120.086 537.629 48.9915 -1013.51 PRESSAVG: 3785300 736.764 77.9719 91.0816 77.9719 364.73 90.7957 103.019 71.991 -1141.34 GPRESSAVG: 3785300 745.544 71.1499 91.6622 69.2629 360.069 93.6858 114.695 78.0314 -1141.32 ENERGY: 3785300 6324.6935 12303.2583 5070.4543 266.7516 -113367.8206 1264.3707 2.2614 0.0000 35321.2900 -52814.7409 309.4632 -88136.0309 -52629.7325 309.6676 -12024.2030 114.5985 456944.3448 -13.2827 -11.9031 SMD 3785400 -10.7443 -5.69319 -32.3442 0 0 -45.8018 PRESSURE: 3785400 -11172.8 62.1047 199.989 62.1047 -12275.4 518.988 209.661 491.757 -12817 GPRESSURE: 3785400 1028.36 88.4631 240.778 40.4745 52.477 423.692 315.905 246.471 -834.37 PRESSAVG: 3785400 711.398 63.0205 152.008 63.0205 238.624 11.4966 162.927 -13.8868 -956.73 GPRESSAVG: 3785400 703.934 61.4002 152.953 68.9322 243.688 14.054 152.907 -16.4576 -952.977 ENERGY: 3785400 6386.1222 12319.2050 5059.9467 231.0717 -113424.3951 1334.6017 1.9479 0.0000 35293.1926 -52798.3075 309.2170 -88091.5000 -52618.8039 310.1156 -12088.3668 82.1565 456652.1536 -2.2361 -1.7850 SMD 3785500 -11.121 -5.61405 -32.1551 0 0 -111.829 PRESSURE: 3785500 -11766.2 107.489 236.894 107.489 -12919.6 -28.4463 250.08 -50.5522 -13704 GPRESSURE: 3785500 562.902 16.9873 142.389 -179.342 -573.068 -21.6901 113.966 8.15855 -1738.4 PRESSAVG: 3785500 774.794 79.3424 47.7178 79.3424 271.509 127.072 58.8522 100.814 -1031.2 GPRESSAVG: 3785500 773.886 86.0858 53.2025 78.9304 267.031 127.276 55.6685 104.723 -1039.18 ENERGY: 3785500 6367.0432 12362.7990 5086.7927 245.1952 -112965.1994 839.2578 2.1863 0.0000 35239.7917 -52822.1334 308.7491 -88061.9251 -52637.1314 310.0798 -12796.5906 -582.8535 456843.1550 5.0344 0.5804 SMD 3785600 -11.1383 -5.32404 -32.4194 0 0 -20.3586 PRESSURE: 3785600 -11315 -75.2726 35.0844 -75.2726 -11814.5 -9.23281 40.852 -35.1792 -12804.6 GPRESSURE: 3785600 1155.96 18.9429 142.596 -42.3755 465.668 108.877 139.282 112.514 -787.056 PRESSAVG: 3785600 792.212 -13.4748 75.1827 -13.4748 317.602 110.176 85.6586 86.0934 -1123.26 GPRESSAVG: 3785600 792.986 -11.5758 70.2448 -20.5306 312.665 109.881 88.226 77.8019 -1118.96 ENERGY: 3785600 6347.1632 12318.9686 5058.0565 254.5734 -113571.9421 1415.6995 1.9033 0.0000 35384.9824 -52790.5952 310.0212 -88175.5776 -52604.9748 310.0617 -11978.0119 278.1920 456209.3732 -4.4820 -4.4348 SMD 3785700 -10.9247 -6.0232 -32.5251 0 -0 16.0223 PRESSURE: 3785700 -11399.7 -23.9248 42.0959 -23.9248 -12089.2 -204.731 52.9755 -221.674 -12837.4 GPRESSURE: 3785700 767.861 -32.6436 71.8909 -100.501 164.425 -35.6072 -74.8405 -147.117 -1047.51 PRESSAVG: 3785700 713.152 -56.5195 146.657 -56.5195 394.932 15.2899 154.4 -7.69975 -1116.54 GPRESSAVG: 3785700 713.849 -52.2338 140.647 -51.6421 397.934 11.9318 158.43 -2.0703 -1126.54 ENERGY: 3785700 6417.2419 12346.1106 5080.6803 236.8556 -113338.4093 1218.2704 1.5841 0.0000 35332.6449 -52705.0213 309.5627 -88037.6663 -52523.6788 310.6455 -12108.8107 -38.4067 456573.4025 -2.8173 -4.9183 SMD 3785800 -10.7203 -5.84027 -32.6448 0 -0 57.2405 PRESSURE: 3785800 -11423.6 -207.555 129.676 -207.555 -12524.9 -65.3604 133.435 -80.8328 -13677.8 GPRESSURE: 3785800 552.66 -103.585 69.4545 3.72276 -317.514 -16.7062 123.916 28.7636 -1752.25 PRESSAVG: 3785800 707.009 -115.367 46.1961 -115.367 358.91 49.5821 50.5971 33.4772 -1118.56 GPRESSAVG: 3785800 698.95 -114.107 46.9183 -116.403 359.776 56.3656 58.708 25.9396 -1111.37 ENERGY: 3785800 6435.6616 12354.7567 5054.7620 267.5157 -113124.9705 928.4028 1.4427 0.0000 35340.2862 -52742.1427 309.6296 -88082.4289 -52554.3637 310.2309 -12542.0968 -505.7008 457358.2997 -17.5460 -17.5482 SMD 3785900 -10.919 -6.40507 -32.422 0 0 -20.5064 PRESSURE: 3785900 -11777.5 -164.767 12.7736 -164.767 -12272.2 32.6952 15.9001 24.8653 -13182.6 GPRESSURE: 3785900 489.561 -50.1623 71.9915 -128.058 19.2764 -59.0973 22.6751 36.3494 -1101.86 PRESSAVG: 3785900 743.733 -140.909 91.6248 -140.909 303.09 144.608 95.5936 131.295 -1041.1 GPRESSAVG: 3785900 754.921 -146.903 99.4037 -135.408 295.659 139.009 92.3953 143.263 -1042.52 ENERGY: 3785900 6467.5770 12253.2319 5030.0262 274.5757 -113423.1791 1201.6285 0.4928 0.0000 35414.6486 -52780.9984 310.2811 -88195.6470 -52599.9650 310.9856 -12410.7677 -197.6729 455381.8201 1.9079 2.6850 SMD 3786000 -11.2035 -6.00751 -32.2169 0 0 -92.0874 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3786000 -11324.6 -32.7556 178.444 -32.7556 -12209.5 276.526 192.604 269.411 -13265.1 GPRESSURE: 3786000 565.218 205.214 275.755 66.2874 173.036 210.624 285.648 198.091 -1121.11 PRESSAVG: 3786000 848.413 -83.4569 95.807 -83.4569 247.137 86.2002 104.428 77.9712 -1071.64 GPRESSAVG: 3786000 841.876 -77.9207 80.9605 -75.7086 250.088 80.3122 108.028 75.9208 -1065.6 TIMING: 3786000 CPU: 421.464, 0.0234644/step Wall: 421.464, 0.0234644/step, 1.39483 hours remaining, 174.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3786000 6422.4395 12281.7716 5002.1653 239.5284 -113400.7898 1198.0099 0.8345 0.0000 35453.6279 -52802.4128 310.6226 -88256.0406 -52620.5228 310.4354 -12266.4119 -127.6191 455526.5856 7.9709 8.7882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3786000 WRITING COORDINATES TO DCD FILE AT STEP 3786000 WRITING COORDINATES TO RESTART FILE AT STEP 3786000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3786000 FINISHED WRITING RESTART VELOCITIES SMD 3786100 -11.6363 -6.18365 -32.3633 0 0 -41.5721 PRESSURE: 3786100 -11204.3 198.492 27.2097 198.492 -11899 208.175 38.9046 206.832 -12970.7 GPRESSURE: 3786100 1004.55 106.35 83.0201 121.081 498.853 180.57 -33.9448 123.401 -921.517 PRESSAVG: 3786100 861.868 -27.6315 148.156 -27.6315 330.113 146.493 162.203 140.939 -1222.77 GPRESSAVG: 3786100 863.717 -40.5507 156.674 -35.6118 334.033 156.212 154.362 134.98 -1223.88 ENERGY: 3786100 6374.5578 12284.6605 5027.7829 246.6440 -113548.7425 1398.7517 1.2084 0.0000 35332.3980 -52882.7391 309.5605 -88215.1372 -52692.7572 310.4548 -12024.6671 193.9612 456028.0423 -10.2621 -8.7090 SMD 3786200 -10.9675 -6.43949 -32.0577 0 0 -148.096 PRESSURE: 3786200 -11137 -369.724 135.746 -369.724 -11992.4 -58.1417 146.853 -57.6944 -12770.9 GPRESSURE: 3786200 1087.44 -165.288 112.617 -101.661 531.894 -41.3641 41.4451 85.7846 -523.425 PRESSAVG: 3786200 920.827 -66.9809 171.852 -66.9809 265.186 141.084 184.951 140.462 -1151.81 GPRESSAVG: 3786200 907.524 -61.0877 172.415 -68.2821 273.908 139.259 181.05 143.847 -1145.11 ENERGY: 3786200 6327.2305 12201.1209 4990.2299 243.8487 -113510.7048 1441.7830 1.1697 0.0000 35368.0666 -52937.2555 309.8730 -88305.3220 -52744.3952 310.1107 -11966.7626 365.3025 455711.4660 11.4018 12.1075 SMD 3786300 -10.5794 -6.27111 -32.0126 0 0 -164.114 PRESSURE: 3786300 -11143.6 -185.617 49.2674 -185.617 -12171.3 -150.503 64.4175 -146.538 -13554.1 GPRESSURE: 3786300 1037.45 -9.92779 159.389 2.73472 308.492 -38.186 1.17359 27.0369 -1271.79 PRESSAVG: 3786300 809.229 -68.8271 214.563 -68.8271 309.961 123.412 225.517 126.152 -1137.63 GPRESSAVG: 3786300 827.989 -67.4452 204.6 -78.2612 300.935 122.849 235.636 119.513 -1145.82 ENERGY: 3786300 6404.4855 12237.0574 5073.5465 235.4015 -113567.1807 1217.2827 1.3959 0.0000 35435.2195 -52962.7917 310.4614 -88398.0112 -52783.0718 309.4412 -12289.6474 24.7157 454918.3341 -6.1463 -5.6321 SMD 3786400 -10.6527 -6.19858 -32.3564 0 0 -45.0113 PRESSURE: 3786400 -11654.8 32.0858 498.085 32.0858 -12113 78.4644 507.712 77.2692 -13653.2 GPRESSURE: 3786400 613.7 76.5796 439.024 143.836 248.405 103.584 301.469 71.4968 -1542.58 PRESSAVG: 3786400 911.789 40.5318 70.8108 40.5318 323.821 146.03 82.5889 146.48 -1191.32 GPRESSAVG: 3786400 901.709 34.1927 73.6658 50.3478 320.578 153.454 72.782 150.827 -1182.12 ENERGY: 3786400 6365.5267 12414.8843 5122.6493 230.9377 -113417.5867 1119.8803 1.2713 0.0000 35208.5791 -52953.8580 308.4757 -88162.4371 -52766.4855 310.2067 -12473.6774 -226.8259 455395.2096 14.7620 13.3896 SMD 3786500 -10.9569 -6.18502 -32.6804 0 -0 67.1903 PRESSURE: 3786500 -11064.7 -331.138 259.378 -331.138 -12016.8 199.716 265.089 199.959 -13359.3 GPRESSURE: 3786500 847.888 -239.099 352.155 -225.464 431.839 200.747 230.934 198.681 -987.049 PRESSAVG: 3786500 756.695 4.73409 106.756 4.73409 351.404 98.2203 110.984 96.5087 -1162.02 GPRESSAVG: 3786500 751.285 9.64592 113.611 5.68656 361.029 87.1414 112.7 89.826 -1165.76 ENERGY: 3786500 6319.5908 12321.4846 5069.4723 246.6361 -113674.2036 1446.8580 1.5107 0.0000 35398.2321 -52870.4189 310.1373 -88268.6511 -52688.0703 310.0648 -12146.9493 97.5592 455291.0081 -17.9728 -17.8165 SMD 3786600 -11.3075 -5.82015 -32.256 0 0 -80.5932 PRESSURE: 3786600 -11393.6 -227.858 320.104 -227.858 -11934.6 125.01 327.503 115.593 -13256.6 GPRESSURE: 3786600 856.619 -171.331 89.3106 -13.8889 342.526 87.2376 241.077 275.738 -1037.08 PRESSAVG: 3786600 871.85 -138.992 73.3424 -138.992 319.806 149.894 81.9341 144.65 -1171.18 GPRESSAVG: 3786600 873.924 -136.615 68.1479 -155.2 324.594 152.719 88.5988 163.971 -1182.35 ENERGY: 3786600 6353.3400 12376.5321 4977.0494 252.0058 -113528.9578 1417.3041 0.6365 0.0000 35303.7481 -52848.3418 309.3095 -88152.0899 -52670.9798 310.7271 -12194.9600 54.0219 454888.6786 6.8262 5.3907 SMD 3786700 -11.3532 -5.6123 -32.0581 0 0 -149.694 PRESSURE: 3786700 -11227.7 11.3204 92.1944 11.3204 -11741.8 -245.094 103.033 -256.916 -13045.8 GPRESSURE: 3786700 810.935 227.722 65.9187 81.1671 473.517 -125.14 134.581 -202.977 -856.986 PRESSAVG: 3786700 769.46 -19.9933 107.808 -19.9933 375.926 136.14 118.388 124.852 -1158.47 GPRESSAVG: 3786700 775.477 -26.5006 105.381 -10.724 367.229 129.057 111.848 131.31 -1153.21 ENERGY: 3786700 6352.1985 12267.8231 5033.3268 241.7412 -113214.1252 1216.1639 0.6384 0.0000 35282.5889 -52819.6442 309.1241 -88102.2331 -52631.7216 310.3823 -12005.0895 142.4888 456551.0630 -4.3603 -3.5018 SMD 3786800 -10.9542 -5.46225 -31.9961 0 0 -171.574 PRESSURE: 3786800 -11059.1 -426.557 -130.342 -426.557 -12212.6 95.4069 -114.22 80.5244 -13190 GPRESSURE: 3786800 777.901 -231.782 -34.1282 -155.879 -16.3626 152.614 -83.3657 15.6919 -1014.85 PRESSAVG: 3786800 835.772 -35.0708 -0.0976669 -35.0708 206.835 80.3776 15.2108 64.1758 -1115.24 GPRESSAVG: 3786800 829.882 -22.5723 7.42373 -23.4264 206.622 84.9446 14.8906 44.7581 -1109.18 ENERGY: 3786800 6303.7184 12366.2944 5036.5956 245.2672 -113322.2402 1231.0023 1.4084 0.0000 35295.3091 -52842.6448 309.2355 -88137.9539 -52654.7440 309.5012 -12153.9189 -84.4355 456693.4547 -24.2111 -24.2259 SMD 3786900 -10.8565 -5.46627 -32.1691 0 0 -111.831 PRESSURE: 3786900 -10878.2 291.032 36.435 291.032 -12329 -72.6086 52.5598 -91.5519 -13143.6 GPRESSURE: 3786900 924.213 69.3881 59.7635 51.4078 234.618 78.882 169.308 -172.216 -780.817 PRESSAVG: 3786900 757.35 -57.0652 0.132119 -57.0652 238.255 151.794 15.6957 134.566 -980.42 GPRESSAVG: 3786900 754.753 -77.8347 1.37796 -64.3729 243.806 143.843 12.2922 140.048 -983.935 ENERGY: 3786900 6420.5039 12383.3836 5045.9100 244.4462 -113463.4089 1194.8577 2.0773 0.0000 35362.0139 -52810.2162 309.8200 -88172.2301 -52624.8329 309.8439 -12116.9347 126.0051 455297.0424 5.0617 4.8749 SMD 3787000 -10.8469 -5.72634 -32.3462 0 0 -50.6579 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3787000 -11381.7 -314.766 -55.3079 -314.766 -12486.7 104.575 -46.7131 96.2044 -13222.9 GPRESSURE: 3787000 839.313 -211.381 78.9916 -78.1649 264.377 15.0755 -30.4168 149.988 -957.774 PRESSAVG: 3787000 944.917 -62.6064 15.8026 -62.6064 328.458 112.416 29.7615 100.932 -1151.69 GPRESSAVG: 3787000 949.096 -53.085 21.2021 -71.9883 330.173 123.711 21.5103 84.3289 -1154.8 TIMING: 3787000 CPU: 444.928, 0.0234634/step Wall: 444.928, 0.0234634/step, 1.38825 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3787000 6355.4847 12279.9319 5015.4557 256.8979 -113362.2015 1115.4955 0.9741 0.0000 35463.2940 -52874.6676 310.7073 -88337.9616 -52687.8482 309.9264 -12363.7931 48.6386 455281.8879 40.5605 41.4883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3787000 WRITING COORDINATES TO DCD FILE AT STEP 3787000 WRITING COORDINATES TO RESTART FILE AT STEP 3787000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3787000 FINISHED WRITING RESTART VELOCITIES SMD 3787100 -10.537 -5.57151 -32.3752 0 0 -40.9386 PRESSURE: 3787100 -11786.8 -327.8 -33.3504 -327.8 -11756.9 -34.7161 -21.4778 -53.6289 -13558.4 GPRESSURE: 3787100 581.32 -217.962 74.3796 -48.5238 662.024 -82.1119 -175.786 -123.089 -1162.99 PRESSAVG: 3787100 744.162 -89.0287 -20.2469 -89.0287 234.3 124.744 -10.131 112.521 -1136.12 GPRESSAVG: 3787100 743.569 -93.7955 -27.3224 -66.3505 227.946 118.915 -2.77991 129.073 -1129.31 ENERGY: 3787100 6351.4239 12292.7644 5015.0120 233.2638 -113513.4528 1319.5428 1.5583 0.0000 35392.3687 -52907.5188 310.0859 -88299.8875 -52722.0860 309.4183 -12367.3570 26.7852 455660.1268 -52.5528 -52.5989 SMD 3787200 -10.9617 -5.64083 -32.6138 0 -0 41.6345 PRESSURE: 3787200 -11213.1 243.472 254.974 243.472 -12122.4 -26.8645 269.952 -46.0408 -13624.6 GPRESSURE: 3787200 879.879 -10.7033 208.991 285.037 170.909 -10.2479 190.497 130.361 -1488.63 PRESSAVG: 3787200 746.219 -69.4625 -67.2944 -69.4625 425.656 42.7127 -54.7823 25.1959 -1130.96 GPRESSAVG: 3787200 746.5 -60.6814 -65.4553 -87.8058 414.731 39.5286 -57.9282 27.7415 -1136.91 ENERGY: 3787200 6393.7514 12204.7610 5129.1918 245.9615 -113255.2014 1152.3510 1.9728 0.0000 35239.3496 -52887.8623 308.7453 -88127.2119 -52698.3313 309.2472 -12320.0619 -145.9466 455680.9162 13.6385 8.1058 SMD 3787300 -10.7372 -5.42203 -32.427 0 0 -23.6355 PRESSURE: 3787300 -11396.1 -75.6243 -77.7359 -75.6243 -11793.3 -392.907 -62.6436 -403.235 -13359 GPRESSURE: 3787300 514.191 -166.489 -141.945 -142.676 267.314 -310.993 -72.7862 -337.897 -1103.6 PRESSAVG: 3787300 711.213 -84.6128 75.4719 -84.6128 346.314 -40.7526 88.4621 -56.4869 -1139.76 GPRESSAVG: 3787300 710.692 -89.1142 66.4864 -79.0172 348.378 -30.9666 95.6455 -65.3884 -1135.45 ENERGY: 3787300 6411.8111 12334.0655 5097.0364 261.2070 -113250.0602 1151.2620 2.0374 0.0000 35122.6274 -52870.0134 307.7226 -87992.6408 -52686.6604 308.7373 -12182.7911 -107.3636 456202.2347 -27.4125 -25.4608 SMD 3787400 -10.51 -5.84729 -32.0391 0 0 -158.73 PRESSURE: 3787400 -10730 -47.4484 -35.8887 -47.4484 -11504.4 -253.097 -25.7231 -245.629 -12850.9 GPRESSURE: 3787400 1267.45 -65.2017 85.4006 -248.651 792.675 -279.984 91.3007 -177.523 -678.941 PRESSAVG: 3787400 845.299 -124.527 -6.74448 -124.527 188.782 -57.1938 6.56031 -60.3157 -1101.96 GPRESSAVG: 3787400 846.4 -118.374 -7.65908 -129.719 198.048 -54.4642 3.88138 -58.9912 -1107.04 ENERGY: 3787400 6391.2087 12156.7325 5062.9075 267.4627 -113522.6076 1527.6606 1.7693 0.0000 35242.4430 -52872.4233 308.7724 -88114.8663 -52688.7767 309.1891 -11695.0576 460.3935 455199.2699 -22.6258 -20.8637 SMD 3787500 -11.1709 -6.28929 -32.3943 0 0 -35.6898 PRESSURE: 3787500 -11422.7 -292.37 223.077 -292.37 -11388.8 -142.733 235.754 -141.366 -13053.6 GPRESSURE: 3787500 644.809 -202.263 241.91 -330.677 604.247 -175.25 190.179 -139.793 -1060.19 PRESSAVG: 3787500 701.698 -137.546 72.578 -137.546 435.767 31.0129 85.5461 37.5294 -1107.36 GPRESSAVG: 3787500 706.538 -138.869 71.6254 -127.134 429.472 25.1542 78.3998 35.7923 -1104.2 ENERGY: 3787500 6382.5305 12199.8507 5046.1378 258.4816 -113103.5771 1185.3375 1.3131 0.0000 35122.9897 -52906.9362 307.7258 -88029.9260 -52726.0972 308.9418 -11955.0523 62.9545 455613.5323 10.0365 10.6027 SMD 3787600 -11.2989 -6.41495 -32.4219 0 0 -26.4438 PRESSURE: 3787600 -11729.1 -28.572 596.519 -28.572 -11924.6 -0.748332 606.234 -3.84104 -12675.3 GPRESSURE: 3787600 702.833 145.302 383.426 70.9654 321.009 4.93833 543.119 -223.003 -737.794 PRESSAVG: 3787600 745.279 -113.761 107.762 -113.761 300.458 -33.5519 120.095 -34.1197 -1018.29 GPRESSAVG: 3787600 744.96 -111.486 115.093 -118.624 308.388 -37.6127 120.345 -28.1871 -1021.33 ENERGY: 3787600 6361.7546 12272.3893 5092.1664 241.0395 -113505.2188 1421.7169 1.2075 0.0000 35154.1420 -52960.8026 307.9987 -88114.9445 -52774.3009 309.2200 -12109.6558 95.3493 455868.3702 9.1500 10.6717 SMD 3787700 -10.3881 -5.84045 -32.3437 0 0 -53.9675 PRESSURE: 3787700 -11428.7 52.317 525.902 52.317 -12033.8 -23.8809 531.888 -25.292 -12738.2 GPRESSURE: 3787700 810.994 173.163 384.09 -29.6011 128.525 144.43 272.245 -23.8624 -861.284 PRESSAVG: 3787700 588.124 -49.1346 112.775 -49.1346 417.751 119.376 121.518 119.153 -1005.9 GPRESSAVG: 3787700 578.059 -54.1304 118.301 -51.3151 411.817 121.509 133.85 126.242 -1003.3 ENERGY: 3787700 6382.8289 12213.3744 5053.7617 232.3480 -113453.3144 1323.2347 0.5093 0.0000 35223.1574 -53024.1001 308.6034 -88247.2575 -52837.5877 308.9656 -12066.9008 26.0781 457573.3149 -0.0082 -4.4750 SMD 3787800 -10.4338 -6.15626 -32.6715 0 -0 59.5787 PRESSURE: 3787800 -11473.5 -188.089 118.985 -188.089 -12192.9 -232.924 127.196 -234.201 -13585.3 GPRESSURE: 3787800 763.281 -139.066 136.267 -105.871 315.219 3.3932 129.849 -86.5556 -1254.64 PRESSAVG: 3787800 773.519 -64.6514 100.197 -64.6514 363.943 0.220056 106.731 -1.09667 -1089.39 GPRESSAVG: 3787800 775.45 -59.2835 98.1569 -68.7724 366.825 8.37255 106.461 -16.4576 -1085.7 ENERGY: 3787800 6546.9980 12242.9346 5104.2243 228.9543 -113755.9882 1535.1141 1.2849 0.0000 35074.0376 -53022.4404 307.2969 -88096.4780 -52847.5044 309.5489 -12417.2320 -58.7141 456255.5075 16.0226 18.8573 SMD 3787900 -10.7443 -5.89332 -32.439 0 0 -21.5405 PRESSURE: 3787900 -11688.1 -253 -206.038 -253 -12174.4 -322.293 -193.763 -327.798 -14041.4 GPRESSURE: 3787900 293.673 -232.719 -43.7351 -144.906 -223.558 13.8029 13.5331 -32.7615 -1695.41 PRESSAVG: 3787900 762.692 -84.8559 82.2424 -84.8559 394.893 65.0173 93.0742 61.4714 -1177 GPRESSAVG: 3787900 764.872 -89.0238 70.4063 -72.9668 392.391 56.5376 87.8814 69.8736 -1175.49 ENERGY: 3787900 6468.4709 12198.8484 5086.0267 265.9858 -113345.4909 1010.2719 1.7300 0.0000 35172.5686 -53141.5886 308.1602 -88314.1572 -52956.3703 309.3619 -12634.6215 -541.7664 457452.2761 -6.4717 -6.0742 SMD 3788000 -11.2277 -5.69014 -32.5631 0 -0 21.2296 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3788000 -10626.7 -100.187 -170.093 -100.187 -11594.3 -120.907 -154.316 -133.586 -13352.3 GPRESSURE: 3788000 1071.99 -249.942 -46.1552 -36.5849 672.525 22.3292 13.1988 69.1993 -1103.4 PRESSAVG: 3788000 768.141 -103.854 3.93365 -103.854 388.32 -47.5813 16.275 -53.4567 -1170.19 GPRESSAVG: 3788000 767.312 -93.7699 2.86167 -111.795 394.484 -45.9338 19.7989 -54.0504 -1169.31 TIMING: 3788000 CPU: 468.322, 0.0233938/step Wall: 468.322, 0.0233938/step, 1.37764 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3788000 6285.9012 12188.0235 5094.7814 260.1947 -113772.2948 1446.0570 1.7204 0.0000 35357.6878 -53137.9288 309.7821 -88495.6166 -52950.0617 309.1141 -11857.7448 213.7064 456152.7080 -4.5759 -2.5034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3788000 WRITING COORDINATES TO DCD FILE AT STEP 3788000 WRITING COORDINATES TO RESTART FILE AT STEP 3788000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3788000 FINISHED WRITING RESTART VELOCITIES SMD 3788100 -11.3879 -5.31711 -32.3168 0 0 -64.6918 PRESSURE: 3788100 -11268.8 -18.4295 -31.1582 -18.4295 -12308.9 161.667 -19.2436 141.431 -13252.2 GPRESSURE: 3788100 720.639 39.6694 190.395 203.126 256.837 59.9415 33.6809 -108.074 -907.411 PRESSAVG: 3788100 738.455 -115.212 43.6264 -115.212 390.363 52.8617 59.8478 35.2239 -1151.47 GPRESSAVG: 3788100 744.9 -116.569 39.8015 -119.878 390.72 54.4591 55.0898 25.0821 -1154.45 ENERGY: 3788100 6240.8137 12219.5405 5075.3923 229.8650 -113492.8400 1244.6769 2.5887 0.0000 35286.8341 -53193.1289 309.1613 -88479.9629 -53002.3302 309.0300 -12276.6196 23.3552 456887.6441 -7.5516 -6.2781 SMD 3788200 -11.0727 -5.54296 -32.3049 0 0 -69.1827 PRESSURE: 3788200 -11483.3 -361.76 -17.8174 -361.76 -11961.7 -167.478 -12.042 -184.15 -13335 GPRESSURE: 3788200 747.746 -232.028 163.497 -29.8671 337.804 -152.191 76.3502 -308.11 -1258.44 PRESSAVG: 3788200 813.306 96.8255 131.93 96.8255 367.902 13.2653 141.262 -4.24026 -1176.46 GPRESSAVG: 3788200 811.629 86.3141 140.465 104.381 359.239 18.2673 142.903 -3.7175 -1177.02 ENERGY: 3788200 6393.6110 12197.7435 5089.4821 241.7123 -113368.3294 1129.3363 1.2717 0.0000 35204.0269 -53111.1455 308.4358 -88315.1724 -52929.1892 308.4960 -12260.0161 -57.6311 457827.1584 1.5828 -2.0505 LDB: ============= START OF LOAD BALANCING ============== 481.204 LDB: ============== END OF LOAD BALANCING =============== 481.205 SMD 3788300 -10.9992 -5.50888 -32.7823 0 -0 96.3202 PRESSURE: 3788300 -11724.7 229.534 156.515 229.534 -12219.3 86.4171 158.969 77.1561 -13366.9 GPRESSURE: 3788300 612.436 82.5519 307.46 194.09 6.17807 -104.121 321.258 35.7951 -1202.15 PRESSAVG: 3788300 767.072 47.6824 227.634 47.6824 347.766 44.1463 234.447 28.5478 -1064.9 GPRESSAVG: 3788300 761.723 49.6867 227.035 35.9814 353.367 35.6637 247.136 34.2052 -1074.29 ENERGY: 3788300 6358.1526 12210.5505 5075.4391 242.9351 -113348.7789 1034.6440 1.3309 0.0000 35365.0508 -53060.6757 309.8466 -88425.7265 -52874.3933 308.9340 -12437.0013 -194.5134 457715.8159 16.6456 13.6002 LDB: ============= START OF LOAD BALANCING ============== 483.55 LDB: TIME 483.551 LOAD: AVG 1.60636 MAX 1.65702 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32266 LDB: TIME 483.551 LOAD: AVG 1.60636 MAX 1.65702 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32266 LDB: ============== END OF LOAD BALANCING =============== 483.553 SMD 3788400 -10.8087 -5.27012 -32.9806 0 -0 164.878 PRESSURE: 3788400 -11340.6 45.8841 -159.841 45.8841 -11359.4 -26.2533 -164.922 -41.4482 -13485.1 GPRESSURE: 3788400 979.997 -39.4875 74.1299 -39.2879 698.802 -116.545 -25.2944 -84.4575 -1080.12 PRESSAVG: 3788400 743.47 -27.2816 86.5757 -27.2816 328.03 27.0052 83.5241 14.0011 -1154.79 GPRESSAVG: 3788400 750.849 -23.4416 99.2403 -23.2278 322 33.7396 66.0443 16.4019 -1142.16 ENERGY: 3788400 6318.2032 12255.1500 5044.7307 245.1162 -113463.2897 1302.2607 1.5412 0.0000 35272.4474 -53023.8403 309.0352 -88296.2877 -52842.8449 309.3367 -12061.7128 199.5613 458355.0525 -27.7621 -23.1045 SMD 3788500 -10.7905 -5.4618 -32.3741 0 0 -46.1578 PRESSURE: 3788500 -11503.9 124.431 -136.425 124.431 -12251.8 493.384 -129.953 475.451 -13759.1 GPRESSURE: 3788500 698.403 85.3809 77.6033 144.108 -33.548 368.197 106.588 336.596 -1479.34 PRESSAVG: 3788500 768.4 -64.2477 110.464 -64.2477 375.847 90.6815 113.251 73.1635 -1059.12 GPRESSAVG: 3788500 755.849 -68.4522 96.3081 -56.4624 384.415 84.4765 119.353 77.2876 -1058.12 ENERGY: 3788500 6305.7478 12265.4570 5040.6820 245.2293 -113433.1851 1407.9668 1.3523 0.0000 35135.3135 -53031.4364 307.8338 -88166.7499 -52837.5785 309.1763 -12504.9423 -271.4949 458983.3031 28.3741 27.3825 SMD 3788600 -10.5481 -5.46445 -32.1471 0 0 -125.387 PRESSURE: 3788600 -11480.4 264.316 153.815 264.316 -11488.1 255.206 159.627 246.831 -13485.3 GPRESSURE: 3788600 522.499 -7.20077 260.172 -48.4739 357.218 233.205 268.628 154.689 -1237.5 PRESSAVG: 3788600 683.779 94.9118 158.091 94.9118 371.95 38.5003 165.779 25.9061 -1058.72 GPRESSAVG: 3788600 685.545 93.9447 155.246 90.9705 368.984 40.3161 163.532 29.9147 -1064.66 ENERGY: 3788600 6410.7007 12253.3428 5076.4337 258.6013 -113587.9427 1524.3323 0.9776 0.0000 35086.6626 -52976.8916 307.4075 -88063.5542 -52796.9704 308.7945 -12151.2676 -119.2608 458353.0799 -0.9982 -3.3771 SMD 3788700 -10.7887 -5.76181 -32.564 0 -0 19.0925 PRESSURE: 3788700 -11334.9 37.0708 -113.994 37.0708 -11542.4 46.2567 -106.275 35.4702 -13426.3 GPRESSURE: 3788700 672.203 -202.136 -64.6859 -114.233 448.291 134.726 -78.7265 166.232 -1036.49 PRESSAVG: 3788700 707.95 61.372 94.5869 61.372 429.167 68.2017 102.152 58.5719 -1216.66 GPRESSAVG: 3788700 708.449 62.728 101.182 61.9722 426.47 62.9575 101.144 41.905 -1209.9 ENERGY: 3788700 6322.2262 12197.0947 5052.4349 243.0035 -113286.0366 1374.5370 1.5057 0.0000 35094.4917 -53000.7428 307.4761 -88095.2345 -52821.0432 309.4345 -12101.1808 28.0009 458004.9499 -26.5140 -24.9930 SMD 3788800 -10.8259 -5.53424 -32.6948 0 -0 64.1986 PRESSURE: 3788800 -10703.2 253.466 141.158 253.466 -11001.9 -69.4087 157.15 -80.6391 -13234.7 GPRESSURE: 3788800 1450.88 144.657 -105.653 15.1245 957.865 -273.292 45.853 88.2966 -723.88 PRESSAVG: 3788800 795.432 59.3645 158.786 59.3645 376.382 163.763 169.551 151.382 -1096 GPRESSAVG: 3788800 797.11 71.8244 153.95 56.9383 378.943 167.23 180.23 159.216 -1093.76 ENERGY: 3788800 6301.1875 12111.3591 5024.3850 233.6762 -113785.5752 1782.2440 2.9918 0.0000 35210.9126 -53118.8190 308.4961 -88329.7316 -52935.0976 309.3317 -11646.6006 561.6232 457373.2298 25.2728 27.4294 SMD 3788900 -10.9071 -5.35662 -32.9265 0 -0 144.331 PRESSURE: 3788900 -11330.6 -112.413 423.728 -112.413 -11961.9 318.481 432.74 305.001 -13560.5 GPRESSURE: 3788900 745.869 20.3917 222.753 -65.8698 294.842 270.277 103.669 310.278 -1440.91 PRESSAVG: 3788900 751.486 69.022 164.834 69.022 328.552 66.2329 176.357 54.196 -1074.72 GPRESSAVG: 3788900 754.325 64.0237 170.719 81.1273 326.292 58.0678 171.013 61.7013 -1085.19 ENERGY: 3788900 6300.8883 12301.2032 5092.4164 251.0404 -113527.1094 1325.3577 1.0716 0.0000 35242.0752 -53013.0566 308.7691 -88255.1318 -52830.8110 309.2156 -12284.3411 -133.4013 457632.8323 1.7740 -1.5256 SMD 3789000 -10.8488 -5.55841 -32.8555 0 -0 119.328 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3789000 -11407.3 -193.088 330.715 -193.088 -11913.2 187.872 336.079 178.144 -13393.4 GPRESSURE: 3789000 843.168 -327.016 309.883 -150.549 551.096 280.889 209.376 158.187 -1081.23 PRESSAVG: 3789000 798.067 30.6084 225.931 30.6084 376.51 79.5864 232.347 67.7055 -1121.89 GPRESSAVG: 3789000 798.679 32.3796 223.581 23.0322 380.309 93.5051 231.264 59.5749 -1119.75 TIMING: 3789000 CPU: 491.778, 0.023456/step Wall: 491.777, 0.023456/step, 1.37478 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3789000 6290.3810 12290.3133 5121.4095 257.9750 -114077.1642 1684.1688 0.6366 0.0000 35396.8770 -53035.4029 310.1254 -88432.2799 -52846.2840 310.0116 -12237.9618 104.3446 456537.2119 17.5614 19.7474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3789000 WRITING COORDINATES TO DCD FILE AT STEP 3789000 WRITING COORDINATES TO RESTART FILE AT STEP 3789000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3789000 FINISHED WRITING RESTART VELOCITIES SMD 3789100 -10.6577 -5.46592 -32.7134 0 -0 69.6079 PRESSURE: 3789100 -11057.1 -119.001 248.944 -119.001 -11818.3 319.905 250.485 300.667 -13020.6 GPRESSURE: 3789100 992.497 100.766 243.795 -33.8042 411.305 224.521 235.329 336.011 -1018.82 PRESSAVG: 3789100 842.01 18.0339 192.39 18.0339 397.105 139.701 194.832 122.803 -1242.01 GPRESSAVG: 3789100 839.7 12.0434 206.252 15.4821 394.636 132.896 199.558 122.561 -1235.94 ENERGY: 3789100 6339.4438 12224.8569 5056.7299 260.3881 -113723.4453 1405.2849 1.2844 0.0000 35360.7433 -53074.7140 309.8088 -88435.4573 -52887.9026 309.7250 -11965.3652 128.3277 456524.1814 -0.9660 -0.5360 SMD 3789200 -10.2856 -5.74332 -32.5698 0 -0 19.3699 PRESSURE: 3789200 -10630.6 -24.4519 -249.776 -24.4519 -11740.6 -143.862 -247.621 -157.799 -12959.6 GPRESSURE: 3789200 1405.94 130.048 -279.885 96.3864 520.516 11.061 -11.6966 -82.9772 -843.036 PRESSAVG: 3789200 785.519 5.0913 158.123 5.0913 311.54 245.673 161.736 227.644 -1118.07 GPRESSAVG: 3789200 779.275 -1.01561 145.254 10.4723 317.39 246.619 154.468 232.191 -1116.21 ENERGY: 3789200 6266.1012 12304.9626 5125.7147 244.8669 -113754.6095 1604.8047 1.4851 0.0000 35142.0149 -53064.6593 307.8925 -88206.6742 -52878.1432 309.0893 -11776.9736 361.1389 456745.9413 -7.0036 -6.5136 SMD 3789300 -9.82273 -5.89651 -32.8075 0 -0 101.597 PRESSURE: 3789300 -11746.2 156.94 160.009 156.94 -11338.6 469.924 162.227 452.203 -13775.5 GPRESSURE: 3789300 630.172 -126.522 5.26049 36.9021 835.062 709.246 -44.1565 471.841 -1324.95 PRESSAVG: 3789300 820.788 23.423 108.373 23.423 378.622 148.212 108.404 131.628 -1154.98 GPRESSAVG: 3789300 832.48 32.4423 108.991 25.0352 366.159 149.633 107.033 128.152 -1161.2 ENERGY: 3789300 6312.5762 12236.1068 5006.6756 234.2886 -113446.8956 1277.4644 2.1927 0.0000 35231.3493 -53146.2419 308.6752 -88377.5912 -52962.3741 308.9429 -12286.7695 46.7625 456980.4152 14.8099 12.4787 SMD 3789400 -9.25174 -6.23657 -32.91 -0 -0 136.857 PRESSURE: 3789400 -11484.3 -32.2134 345.67 -32.2134 -11643.5 204.524 345.739 185.622 -13649 GPRESSURE: 3789400 724.255 -176.343 295.222 -91.0737 501.941 206.958 392.951 159.423 -1247.5 PRESSAVG: 3789400 792.201 -54.2778 162.703 -54.2778 346.776 169.726 165.143 156.048 -1177.22 GPRESSAVG: 3789400 788.105 -50.9548 162.561 -61.6417 352.949 170.052 170.324 162.091 -1179.85 ENERGY: 3789400 6424.9514 12138.9711 5059.6460 238.7632 -113705.5887 1513.2169 2.5760 0.0000 35155.9653 -53171.4988 308.0147 -88327.4642 -52988.6940 308.4897 -12258.9067 -7.1005 457197.9601 -12.7473 -12.9320 SMD 3789500 -9.11429 -6.29277 -32.6592 -0 -0 49.3967 PRESSURE: 3789500 -11206.1 -351.117 114.505 -351.117 -11931 443.691 115.927 425.403 -12770 GPRESSURE: 3789500 743.376 -190.683 269.409 -213.675 232.186 356.318 259.635 403.48 -954.001 PRESSAVG: 3789500 711.527 -53.0155 205.825 -53.0155 389.794 184.27 208.811 164.598 -1052.95 GPRESSAVG: 3789500 711.516 -64.5169 205.068 -52.4081 383.01 187.969 214.469 160.05 -1050.61 ENERGY: 3789500 6422.2897 12221.7901 5000.5710 246.3773 -113524.9018 1181.8095 2.9280 0.0000 35262.4884 -53186.6478 308.9480 -88449.1362 -53001.1887 308.5781 -11969.0278 7.1869 457844.5281 16.1231 14.6391 SMD 3789600 -9.39242 -6.15117 -32.4146 0 0 -35.9165 PRESSURE: 3789600 -11857 -187.654 255.774 -187.654 -11823.5 66.2801 259.767 48.4724 -13277.1 GPRESSURE: 3789600 169.883 -190.994 218.914 17.0474 25.949 106.84 216.047 101.485 -1514.8 PRESSAVG: 3789600 767.63 -102.583 241.173 -102.583 222.172 151.303 240.665 130.614 -997.624 GPRESSAVG: 3789600 767.85 -100.032 247.161 -98.5187 233.003 146.498 229.442 130.778 -1002.33 ENERGY: 3789600 6398.3752 12163.8620 5058.8511 253.9237 -113220.9389 1092.5875 3.0972 0.0000 35099.3563 -53150.8858 307.5187 -88250.2421 -52962.1394 307.4978 -12319.1750 -439.6561 457984.1703 -2.6073 -0.4922 SMD 3789700 -9.60907 -6.37223 -32.3895 0 0 -45.0004 PRESSURE: 3789700 -10957.2 -263.272 -35.715 -263.272 -11733.1 211.688 -36.8289 190.48 -12501.1 GPRESSURE: 3789700 1143.45 -58.578 -28.4627 87.6218 441.404 183.399 62.7381 151.865 -422.841 PRESSAVG: 3789700 789.772 -23.8242 106.549 -23.8242 260.194 96.3108 109.096 78.975 -1021.03 GPRESSAVG: 3789700 795.457 -26.9117 102.413 -30.0873 258.542 87.1123 110.697 88.7911 -1018.52 ENERGY: 3789700 6311.4092 12173.4397 5122.3623 258.5235 -113605.9139 1472.5322 3.6909 0.0000 35074.6812 -53189.2750 307.3025 -88263.9562 -53005.9006 308.8504 -11730.4765 387.3371 456929.9216 9.6440 11.8282 SMD 3789800 -9.81825 -6.5971 -32.6667 0 -0 50.9509 PRESSURE: 3789800 -11708 -20.9477 239.053 -20.9477 -11519.4 4.92141 244.692 -6.12673 -12868.3 GPRESSURE: 3789800 633.833 -5.75424 270.857 111.318 604.777 100.678 186.719 -4.02725 -764.959 PRESSAVG: 3789800 693.893 -74.6579 191.844 -74.6579 378.378 125.408 193.418 110.609 -1039.02 GPRESSAVG: 3789800 698.618 -73.1573 189.692 -75.3804 375.428 139.388 195.115 100.054 -1040.44 ENERGY: 3789800 6420.4405 12167.0516 5000.5535 231.1520 -113601.6892 1287.4311 1.4291 0.0000 35242.3984 -53251.2329 308.7720 -88493.6313 -53065.4336 308.3831 -12031.9059 157.8838 456979.9967 11.0828 11.2036 SMD 3789900 -9.76059 -6.23268 -33.0112 0 -0 170.282 PRESSURE: 3789900 -11925.2 -327.313 523.041 -327.313 -12443.4 222.384 526.295 209.686 -13309 GPRESSURE: 3789900 372.023 -188.028 432.298 -222.882 -283.847 9.37809 412.119 193.665 -1385.13 PRESSAVG: 3789900 760.251 -115.322 188.344 -115.322 397.636 270.234 193.995 259.099 -1111.06 GPRESSAVG: 3789900 756.699 -111.464 184.352 -111.873 405.139 263.358 197.769 267.536 -1106.7 ENERGY: 3789900 6330.5757 12328.0578 5081.0162 260.9825 -113347.3240 1069.0111 1.3750 0.0000 35113.5816 -53162.7241 307.6434 -88276.3057 -52968.7699 308.2503 -12559.1824 -432.3192 457712.8903 15.6104 18.3789 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3790000 -9.73126 -5.8877 -32.5388 0 -0 5.83104 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3790000 -11930.8 -268.925 108.994 -268.925 -11981.4 -71.082 113.038 -100.601 -13259.6 GPRESSURE: 3790000 576.633 -199.555 89.2575 -238.812 298.379 -94.7256 78.5277 -46.6963 -1344.93 PRESSAVG: 3790000 706.068 -92.1216 204.943 -92.1216 327.362 59.3639 207.633 38.4779 -969.388 GPRESSAVG: 3790000 713.961 -95.9439 217.66 -93.9405 321.798 56.2808 204.984 29.0704 -976.214 TIMING: 3790000 CPU: 515.291, 0.0235131/step Wall: 515.291, 0.0235131/step, 1.3716 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790000 6343.1143 12139.9148 5057.6340 240.5329 -113524.8026 1192.4629 2.3439 0.0000 35347.7388 -53201.0610 309.6949 -88548.7997 -53009.7219 309.0858 -12390.6051 -156.6399 456339.3512 21.3473 19.8485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 WRITING COORDINATES TO DCD FILE AT STEP 3790000 WRITING COORDINATES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART VELOCITIES SMD 3790100 -10.2014 -5.95026 -32.2596 0 0 -91.5194 PRESSURE: 3790100 -12324.9 -278.266 89.4301 -278.266 -12440.4 57.1443 89.2172 31.4037 -13682.1 GPRESSURE: 3790100 332.486 -217.355 -100.083 -123.299 -108.609 60.2266 13.925 165.53 -1640.09 PRESSAVG: 3790100 865.368 -89.5486 163.923 -89.5486 370.75 90.721 163.65 60.4534 -1189.99 GPRESSAVG: 3790100 862.342 -88.2447 151.517 -78.231 367.119 83.8618 166.041 62.2716 -1194.77 ENERGY: 3790100 6341.1462 12244.1981 5040.4178 245.4984 -113079.8927 1066.2506 1.4162 0.0000 34895.7629 -53245.2026 305.7350 -88140.9656 -53061.1242 307.8626 -12815.7770 -472.0724 458787.0818 15.3767 11.5647 SMD 3790200 -10.4127 -5.3407 -32.9719 0 -0 155.587 PRESSURE: 3790200 -11387.7 -61.1829 -138.127 -61.1829 -11511.3 112.453 -139.714 89.7616 -13121.2 GPRESSURE: 3790200 1064.26 139.636 -63.417 -52.1367 729.657 20.0854 -45.4678 183.699 -1043.74 PRESSAVG: 3790200 829.098 -111.773 172.582 -111.773 356.752 55.5036 172.18 33.1734 -1148.86 GPRESSAVG: 3790200 821.911 -107.246 178.906 -124.83 357.586 66.3066 172.069 38.3677 -1147.26 ENERGY: 3790200 6340.3166 12209.3751 5021.5071 235.2355 -113695.1037 1439.4719 1.9185 0.0000 35112.1414 -53335.1376 307.6307 -88447.2790 -53149.4217 307.5225 -12006.7188 250.0582 456343.7963 12.3294 10.7473 SMD 3790300 -10.5238 -5.32795 -32.7637 0 -0 82.9066 PRESSURE: 3790300 -11598.6 -210.625 74.7734 -210.625 -12185.3 410.047 75.3131 399.586 -13384.2 GPRESSURE: 3790300 407.823 -120.413 38.287 -204.527 -15.2453 243.984 64.5887 -6.93742 -1343.94 PRESSAVG: 3790300 815.487 -28.0907 131.434 -28.0907 387.983 146.381 129.622 129.457 -1148.57 GPRESSAVG: 3790300 816.014 -33.2351 134.195 -27.0545 381.234 136.53 133.857 123.597 -1137.36 ENERGY: 3790300 6367.8294 12214.6739 5017.0497 246.5260 -113289.2314 1091.9939 1.1429 0.0000 35078.9828 -53271.0328 307.3402 -88350.0156 -53083.3022 307.4764 -12389.3258 -317.1192 456687.1332 18.2991 19.9628 SMD 3790400 -10.1145 -5.49534 -32.541 0 -0 5.19933 PRESSURE: 3790400 -11134.7 53.4125 159.764 53.4125 -11581.9 237.595 166.545 226.831 -12841.3 GPRESSURE: 3790400 985.297 94.3695 14.4409 100.137 365.787 193.174 116.01 248.17 -686.971 PRESSAVG: 3790400 770.583 -15.7633 137.708 -15.7633 330.715 46.6337 143.041 35.3614 -1202.58 GPRESSAVG: 3790400 767.618 -3.38994 131.792 -17.3737 339.236 57.889 140.699 29.4808 -1206.38 ENERGY: 3790400 6257.6267 12257.7266 5000.8842 239.4746 -113358.4770 1250.9250 1.0620 0.0000 35149.7144 -53201.0636 307.9599 -88350.7780 -53017.4143 307.9805 -11852.6450 221.3710 457741.8418 -33.7592 -33.1765 SMD 3790500 -9.98181 -6.19088 -32.74 0 -0 74.0046 PRESSURE: 3790500 -11301.8 149.37 146 149.37 -11590.4 -202.129 150.911 -212.273 -13910.3 GPRESSURE: 3790500 796.405 -10.6648 18.5465 -75.5123 257.197 -133.487 249.935 -166.484 -1522.91 PRESSAVG: 3790500 854.217 -60.666 150.04 -60.666 362.952 -14.6447 155.316 -24.1352 -1224.13 GPRESSAVG: 3790500 850.245 -66.7915 143.454 -51.0603 368.492 -22.9737 149.026 -13.7095 -1220.63 ENERGY: 3790500 6314.3361 12273.1175 5000.1624 251.9144 -113279.6009 1243.3736 1.0055 0.0000 34946.6853 -53249.0060 306.1811 -88195.6913 -53060.0612 307.9752 -12267.5242 -156.4374 456370.3033 -2.3216 -0.6305 SMD 3790600 -9.98265 -6.25869 -32.9948 0 -0 162.149 PRESSURE: 3790600 -11191.4 230.384 217.628 230.384 -11271.7 11.5198 218.936 0.774249 -12817.4 GPRESSURE: 3790600 1008.59 0.554313 309.27 173.111 534.508 -256.61 294.435 -66.0829 -728.49 PRESSAVG: 3790600 831.194 13.1048 167.6 13.1048 453.952 8.6395 172.103 -1.90084 -1245.7 GPRESSAVG: 3790600 842.021 11.4826 172.353 27.4564 449.471 14.1181 175.286 -6.21425 -1253.65 ENERGY: 3790600 6255.4171 12163.3886 5095.0670 251.8868 -113538.8808 1216.4537 0.8428 0.0000 35219.6206 -53336.2043 308.5724 -88555.8249 -53150.4692 307.6397 -11760.1723 271.5358 454950.3831 13.1484 12.6132 SMD 3790700 -10.3933 -6.35199 -33.023 0 -0 171.62 PRESSURE: 3790700 -11320.8 94.2241 244.633 94.2241 -11689.7 74.3263 242.581 65.8601 -13831.8 GPRESSURE: 3790700 776.749 -115.177 249.171 -220.062 144.401 143.093 355.57 108.754 -1605.39 PRESSAVG: 3790700 916.24 68.8138 75.6842 68.8138 335.402 32.4329 76.7941 22.2845 -1352.83 GPRESSAVG: 3790700 914.273 64.8433 85.253 57.2778 338.697 31.068 76.9122 35.8497 -1343.51 ENERGY: 3790700 6270.8146 12279.8314 5046.6292 241.8163 -113374.5417 975.0701 0.3768 0.0000 35262.0415 -53297.9618 308.9441 -88560.0033 -53108.5897 308.1123 -12280.7497 -228.0798 455640.7144 -33.7294 -30.1784 SMD 3790800 -10.5274 -6.25696 -32.9607 0 -0 149.62 PRESSURE: 3790800 -11096.6 -180.742 108.038 -180.742 -12246.1 74.5447 112.526 61.721 -13304.5 GPRESSURE: 3790800 1111.05 3.48156 146.145 -162.286 368.416 -34.6354 221.862 214.214 -866.965 PRESSAVG: 3790800 842.269 9.73421 55.5098 9.73421 269.259 89.0913 57.2496 77.4825 -1201.65 GPRESSAVG: 3790800 842.41 10.6112 47.9737 12.9905 271.627 91.6333 54.896 66.6699 -1203.61 ENERGY: 3790800 6263.0565 12151.7459 5043.5443 257.3385 -113697.4715 1430.9407 0.9522 0.0000 35242.1660 -53307.7274 308.7699 -88549.8935 -53121.5404 308.4247 -12215.7397 204.1660 455455.3531 -30.0409 -29.8563 SMD 3790900 -10.2466 -6.04934 -32.8922 0 -0 125.474 PRESSURE: 3790900 -11583.8 -101.426 186.373 -101.426 -12619.8 -134.831 195.447 -148.293 -14007.5 GPRESSURE: 3790900 616.805 66.8323 180.625 5.39649 -106.769 -32.2456 369.868 71.8766 -1539.91 PRESSAVG: 3790900 892.987 18.7952 125.56 18.7952 394.892 42.1544 133.598 31.0528 -1181.04 GPRESSAVG: 3790900 894.839 15.1047 133.267 19.0009 386.517 35.1685 130.424 47.686 -1186.11 ENERGY: 3790900 6376.2760 12238.8904 4942.1623 227.4741 -113473.0750 1053.6491 1.3579 0.0000 35250.2083 -53383.0570 308.8404 -88633.2653 -53204.0588 308.2820 -12737.0317 -343.2901 456723.4092 35.6146 31.7494 SMD 3791000 -10.7697 -5.8058 -32.8271 0 -0 102.532 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3791000 -11746.1 46.5256 115.11 46.5256 -11767.7 -158.118 127.854 -182.476 -13763 GPRESSURE: 3791000 603.319 -75.2228 22.9433 77.3453 454.922 44.5017 362.962 -84.4768 -1240.56 PRESSAVG: 3791000 850.084 -52.5899 85.5506 -52.5899 456.821 32.7901 96.1078 13.9336 -1353.87 GPRESSAVG: 3791000 835.73 -52.971 79.8611 -58.3631 453.092 47.4575 102.504 -11.2 -1347.66 TIMING: 3791000 CPU: 538.762, 0.0234713/step Wall: 538.762, 0.0234713/step, 1.36264 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3791000 6380.6997 12224.5809 4998.2468 243.5234 -113288.7631 1038.9647 2.2442 0.0000 35120.1112 -53280.3922 307.7006 -88400.5034 -53098.5095 308.5429 -12425.6179 -60.7712 457224.6321 -15.6546 -19.6111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3791000 WRITING COORDINATES TO DCD FILE AT STEP 3791000 WRITING COORDINATES TO RESTART FILE AT STEP 3791000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3791000 FINISHED WRITING RESTART VELOCITIES SMD 3791100 -10.9815 -5.46124 -32.8786 0 -0 120.044 PRESSURE: 3791100 -10714.6 294.127 -140.641 294.127 -11293.4 -92.9202 -124.985 -101.032 -13646.3 GPRESSURE: 3791100 1267.53 69.1301 -100.523 87.3585 895.572 12.7462 -99.4884 29.2147 -1403.81 PRESSAVG: 3791100 778.066 9.58666 49.5526 9.58666 475.729 9.79696 63.1836 -8.91433 -1263.55 GPRESSAVG: 3791100 781.302 23.1979 40.7355 0.0972967 475.566 5.44252 61.4404 -5.77914 -1261.09 ENERGY: 3791100 6377.0321 12154.0431 4962.7377 252.5231 -113532.9541 1232.9903 1.9481 0.0000 35286.0384 -53265.6414 309.1543 -88551.6798 -53078.6487 308.6635 -11884.7753 253.0946 456312.0578 -3.2529 -1.4059 SMD 3791200 -10.8717 -5.17308 -33.2051 0 -0 233.137 PRESSURE: 3791200 -11035.3 244.954 309.551 244.954 -11656.5 -70.9026 321.588 -76.8386 -13271.2 GPRESSURE: 3791200 791.331 237.913 243.235 60.7261 418.591 89.047 183.791 186.083 -1454.55 PRESSAVG: 3791200 871.643 -40.5346 34.7983 -40.5346 549.938 32.1026 46.5158 26.5085 -1454.96 GPRESSAVG: 3791200 875.484 -51.4515 41.4261 -35.4793 555.766 32.6582 45.3761 30.6031 -1465.56 ENERGY: 3791200 6204.7175 12201.8934 5036.6742 269.4936 -113222.5389 1100.2278 1.2484 0.0000 35281.9191 -53126.3648 309.1182 -88408.2840 -52936.4091 309.1279 -11987.6798 -81.5415 457043.6816 -11.1262 -11.4356 SMD 3791300 -11.2098 -4.87166 -33.0466 0 -0 177.714 PRESSURE: 3791300 -11523.3 289.672 307.489 289.672 -12397 -253.712 318.511 -273.73 -13837.1 GPRESSURE: 3791300 694.002 178.733 114.319 -17.8578 -45.9476 -189.888 72.4088 -89.3923 -1795.21 PRESSAVG: 3791300 878.309 -7.25093 189.089 -7.25093 403.016 46.0721 201.539 30.1216 -1340.77 GPRESSAVG: 3791300 876.948 -11.8194 195.023 -10.157 409.572 48.5899 194.758 32.2519 -1335.18 ENERGY: 3791300 6328.4337 12288.0214 5025.9990 246.5707 -113242.4214 1167.9287 2.2146 0.0000 35064.7677 -53118.4856 307.2157 -88183.2533 -52935.6814 308.7070 -12585.7881 -382.3840 457076.6051 -19.8159 -16.2193 SMD 3791400 -10.9293 -5.17753 -32.7532 0 -0 75.454 PRESSURE: 3791400 -10672.1 177.027 187.703 177.027 -11068.5 364.442 200.26 350.703 -13429.4 GPRESSURE: 3791400 1384.76 175.843 162.595 163.233 1225.21 172.31 -0.752759 161.389 -962.557 PRESSAVG: 3791400 805.038 -19.7447 166.688 -19.7447 427.911 9.2724 180.081 -5.59549 -1286.24 GPRESSAVG: 3791400 817.968 -4.56391 165.901 -21.279 429.492 5.36264 186.214 -14.0937 -1285.09 ENERGY: 3791400 6256.9197 12279.9361 5044.1733 260.3620 -113851.7830 1744.5381 1.9716 0.0000 35091.2785 -53172.6037 307.4480 -88263.8821 -52990.5907 308.2315 -11723.3384 549.1385 454882.4050 -17.7651 -12.5427 SMD 3791500 -11.2327 -5.39876 -32.6959 0 -0 55.2145 PRESSURE: 3791500 -10810.2 87.2529 423.15 87.2529 -11902.8 225.024 436.454 213.567 -13449.5 GPRESSURE: 3791500 1167.59 27.3036 88.2017 16.7794 437.2 137.153 40.0604 59.4191 -1248.69 PRESSAVG: 3791500 742.777 50.9827 299.278 50.9827 471.759 41.3644 310.639 29.0149 -1235.03 GPRESSAVG: 3791500 733.202 43.3481 290.892 62.1945 467.439 37.1305 322.412 31.604 -1229.17 ENERGY: 3791500 6356.1700 12202.2676 5021.7102 243.9970 -113459.5890 1383.0686 1.6849 0.0000 35088.5793 -53162.1114 307.4243 -88250.6907 -52977.8082 308.6817 -12054.1491 118.6984 455313.8829 -6.8298 -9.5090 SMD 3791600 -11.4516 -5.22814 -32.4146 0 0 -42.8713 PRESSURE: 3791600 -11116.9 310.04 460.537 310.04 -12057.3 330.978 481.216 330.34 -13222.8 GPRESSURE: 3791600 1071.02 274.495 125.723 240.446 725.538 252.648 130.416 111.152 -1175.48 PRESSAVG: 3791600 724.121 59.3454 288.575 59.3454 419.678 -9.84769 304.744 -15.2672 -1226.51 GPRESSAVG: 3791600 726.868 56.8504 296.993 54.3641 418.253 -5.16741 293.372 -10.2721 -1225.46 ENERGY: 3791600 6383.6777 12257.3698 5007.1934 251.9000 -113447.7665 1228.8486 2.2687 0.0000 35124.0099 -53192.4984 307.7347 -88316.5084 -53013.1960 308.6498 -12132.3154 207.0248 456425.8308 -27.5695 -26.7810 SMD 3791700 -11.4603 -5.07666 -32.13 0 0 -142.097 PRESSURE: 3791700 -11980.7 -26.8575 177.839 -26.8575 -12471.3 495.144 198.595 488.897 -13891.8 GPRESSURE: 3791700 260.423 -78.54 -13.8333 65.1715 -16.301 274.051 288.984 33.9601 -1795.95 PRESSAVG: 3791700 817.524 13.278 280.537 13.278 546.072 103.748 301.785 101.306 -1194 GPRESSAVG: 3791700 807.909 12.5662 269.212 13.3483 546.802 97.3137 312.118 100.21 -1198.35 ENERGY: 3791700 6407.5733 12233.1084 5117.5630 241.2134 -113411.9357 1244.3742 2.0382 0.0000 35027.2487 -53138.8165 306.8870 -88166.0652 -52959.3025 308.6199 -12781.2560 -517.2761 456172.9084 56.5306 52.1198 SMD 3791800 -11.1128 -5.11985 -32.8987 0 -0 124.608 PRESSURE: 3791800 -11441.1 150.272 -104.748 150.272 -11793.2 655.672 -88.7725 646.349 -13164.7 GPRESSURE: 3791800 699.819 -38.0868 -194.268 -57.1892 199.808 421.781 -147.288 194.293 -972.69 PRESSAVG: 3791800 701.879 28.3595 160.835 28.3595 455.815 191.07 176.594 181.358 -1161.79 GPRESSAVG: 3791800 711.091 29.7407 168.762 19.9129 445.947 195.392 176.93 183.344 -1159.63 ENERGY: 3791800 6290.6726 12194.7440 4988.7638 246.3201 -113370.6251 1193.7499 1.3901 0.0000 35251.6963 -53203.2883 308.8534 -88454.9846 -53016.8796 308.8164 -12132.9778 -24.3546 456478.7643 -1.3664 -0.8635 SMD 3791900 -11.2289 -5.3103 -32.8387 0 -0 103.436 PRESSURE: 3791900 -11792.3 136.58 115.547 136.58 -11461.2 -79.5721 135.295 -90.5028 -12646.3 GPRESSURE: 3791900 441.418 92.9013 75.4785 -20.6492 352.272 96.4751 117.465 10.9599 -831.65 PRESSAVG: 3791900 819.039 123.633 92.575 123.633 395.101 107.342 110.553 98.3325 -1084.92 GPRESSAVG: 3791900 821.535 124.168 88.3831 123.326 404.883 112.95 102.006 97.3714 -1094.49 ENERGY: 3791900 6349.6960 12224.9949 5023.1404 252.1809 -113283.0774 1238.2551 1.9672 0.0000 34940.9283 -53251.9147 306.1307 -88192.8430 -53071.3125 307.4955 -11966.5952 -12.6532 456413.8102 43.0723 43.9769 SMD 3792000 -11.277 -5.55204 -32.5297 0 0 -4.25787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3792000 -11103.4 23.2391 129.52 23.2391 -11332.5 71.9039 146.827 70.9726 -12627.7 GPRESSURE: 3792000 1387.6 -131.067 79.5292 -95.4266 879.554 47.6783 43.8303 -13.3615 -399.333 PRESSAVG: 3792000 611.489 59.7831 75.7269 59.7831 364.451 206.234 96.4236 199.328 -1091.8 GPRESSAVG: 3792000 610.255 56.8506 72.8892 64.216 367.847 207.328 99.505 203.904 -1093.22 TIMING: 3792000 CPU: 562.248, 0.023486/step Wall: 562.248, 0.023486/step, 1.35697 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3792000 6243.9114 12194.3694 5044.0776 251.9208 -113795.2265 1513.0959 2.0734 0.0000 35267.1821 -53278.5960 308.9891 -88545.7780 -53093.1532 308.1445 -11687.8394 622.6080 455417.5126 -38.6211 -38.3728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3792000 WRITING COORDINATES TO DCD FILE AT STEP 3792000 WRITING COORDINATES TO RESTART FILE AT STEP 3792000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3792000 FINISHED WRITING RESTART VELOCITIES SMD 3792100 -11.1459 -5.58113 -32.1751 0 0 -127.798 PRESSURE: 3792100 -11818.4 -61.1249 469.069 -61.1249 -12278.8 496.56 481.293 495.892 -13255.9 GPRESSURE: 3792100 548.545 9.19928 250.678 -57.5699 29.1414 158.169 97.1156 211.516 -1293.6 PRESSAVG: 3792100 715.546 -46.9059 103.568 -46.9059 273.435 216.947 117.824 218.075 -1026.47 GPRESSAVG: 3792100 714.887 -51.6221 112.096 -47.5788 271.348 210.487 111.198 212.64 -1023.37 ENERGY: 3792100 6296.1818 12282.4847 5038.7213 245.0014 -113470.6201 1129.1776 0.6982 0.0000 35232.6747 -53245.6804 308.6868 -88478.3552 -53051.9459 308.3014 -12451.0557 -238.6373 456868.5999 -12.4978 -12.3776 SMD 3792200 -10.8534 -5.18256 -32.0514 0 0 -171.122 PRESSURE: 3792200 -11833.6 300.495 145.179 300.495 -12253.7 402.663 156.698 394.332 -13827.5 GPRESSURE: 3792200 145.829 221.985 24.3106 61.7948 -191.747 311.064 -110.743 408.351 -1632.27 PRESSAVG: 3792200 658.701 2.67518 68.6508 2.67518 302.516 258.001 79.1393 254.125 -840.836 GPRESSAVG: 3792200 657.086 8.56473 79.1294 4.95565 304.531 252.765 69.2929 261.579 -844.037 ENERGY: 3792200 6416.3731 12197.9968 5019.7365 244.3322 -113202.8116 1022.8652 0.8122 0.0000 35034.3205 -53266.3751 306.9489 -88300.6956 -53083.9068 308.3902 -12638.2649 -559.3965 456996.5349 40.1271 39.1934 LDB: ============= START OF LOAD BALANCING ============== 575.16 LDB: ============== END OF LOAD BALANCING =============== 575.161 SMD 3792300 -11.0113 -5.12953 -32.5447 0 0 -0.114023 PRESSURE: 3792300 -11232.9 -10.1438 239.894 -10.1438 -11890.8 256.921 257.818 250.71 -12954.9 GPRESSURE: 3792300 840.316 -140.824 237.075 -94.9094 404.557 258.918 268.41 130.357 -752.921 PRESSAVG: 3792300 833.757 7.16374 154.174 7.16374 231.67 160.472 166.155 152.122 -1069.98 GPRESSAVG: 3792300 832.469 24.1135 139.331 -1.35955 232.769 165.05 176.005 149.959 -1063.36 ENERGY: 3792300 6475.4827 12438.5468 5028.9239 238.8369 -113742.1637 1396.8822 1.9063 0.0000 34878.0145 -53283.5704 305.5795 -88161.5849 -53107.5953 308.1526 -12026.2200 163.9843 455825.8875 -1.5157 0.6251 LDB: ============= START OF LOAD BALANCING ============== 577.501 LDB: TIME 577.502 LOAD: AVG 1.61488 MAX 1.67482 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32863 LDB: TIME 577.503 LOAD: AVG 1.61488 MAX 1.67482 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32863 LDB: ============== END OF LOAD BALANCING =============== 577.504 SMD 3792400 -11.0872 -5.83486 -33.1499 0 -0 209.786 PRESSURE: 3792400 -11162.1 -186.309 44.1355 -186.309 -11727.2 339.655 62.1684 338.731 -12863.7 GPRESSURE: 3792400 935.687 -138.074 172.54 -211.531 287.77 190.289 79.8582 52.461 -1043.07 PRESSAVG: 3792400 792.781 -65.7383 121.857 -65.7383 260.317 133.17 139.291 129.736 -1035.62 GPRESSAVG: 3792400 790.028 -79.4418 123.788 -56.6218 261.727 133.169 142.536 125.642 -1036.88 ENERGY: 3792400 6342.1509 12273.2527 4974.5022 238.8694 -113546.5980 1252.4923 2.4359 0.0000 35146.5395 -53316.3553 307.9321 -88462.8947 -53139.4690 308.0233 -11917.6850 60.1298 456198.8344 5.8261 4.9580 SMD 3792500 -11.2019 -5.5276 -33.0088 0 -0 160.43 PRESSURE: 3792500 -11776.1 -251.559 -355.918 -251.559 -12094 252.844 -338.595 246.605 -13276.1 GPRESSURE: 3792500 569.042 50.2474 -268.096 -164.304 137.496 64.8335 -353.216 -15.7727 -1104.23 PRESSAVG: 3792500 722.461 -50.5835 6.01321 -50.5835 391.207 154.022 23.7635 149.895 -1088.01 GPRESSAVG: 3792500 731.186 -53.4162 5.11079 -51.5084 386.595 153.518 35.4105 147.211 -1097.23 ENERGY: 3792500 6442.9156 12210.2952 5012.0050 247.0391 -113949.9366 1522.7050 2.4238 0.0000 35205.6909 -53306.8618 308.4504 -88512.5528 -53124.9094 308.2331 -12382.0559 -132.5643 456206.4501 8.5520 6.8506 SMD 3792600 -11.5413 -4.71052 -32.0309 0 0 -179.626 PRESSURE: 3792600 -11245.8 -227.542 38.4537 -227.542 -12132 260.53 54.0598 258.059 -13302.1 GPRESSURE: 3792600 1073.96 46.4961 146.447 -52.1484 314.494 22.1497 -5.96348 85.9877 -1083.55 PRESSAVG: 3792600 789.609 -53.4244 -13.4142 -53.4244 289.525 209.383 3.78212 205.064 -1095.27 GPRESSAVG: 3792600 784.165 -49.5104 -10.9429 -48.8609 292.797 210.024 -14.1481 199.749 -1089.73 ENERGY: 3792600 6418.6001 12277.2720 5035.7319 245.1260 -113622.3772 1422.5875 3.4351 0.0000 34902.6295 -53316.9951 305.7951 -88219.6246 -53131.2483 307.9804 -12226.6254 101.6344 455469.7860 -5.3777 -4.2568 SMD 3792700 -11.3285 -5.37841 -31.9258 0 0 -216.5 PRESSURE: 3792700 -11403.7 -83.7588 58.5833 -83.7588 -12155.2 302.93 77.7213 304.409 -13341.3 GPRESSURE: 3792700 1017.1 90.3598 164.488 -125.977 153.229 143.834 15.0564 242.252 -1049.36 PRESSAVG: 3792700 927.694 -112.311 33.2513 -112.311 408.276 67.5768 50.4184 67.6729 -1252.93 GPRESSAVG: 3792700 921.63 -124.157 29.2039 -113.083 404.062 63.5204 61.9437 70.0162 -1246.27 ENERGY: 3792700 6345.9524 12251.5068 5033.9814 248.0241 -113707.1494 1315.5382 1.7510 0.0000 35126.4505 -53383.9449 307.7561 -88510.3954 -53191.9416 307.6528 -12300.0852 40.3230 454564.6439 27.6802 26.4751 SMD 3792800 -11.3078 -5.41539 -32.4709 0 0 -27.4755 PRESSURE: 3792800 -11220.3 -74.1443 42.4353 -74.1443 -11483 198.261 60.844 201.418 -13481 GPRESSURE: 3792800 1287.78 72.9972 90.9167 64.5434 818.256 115.825 180.103 91.5338 -1049.44 PRESSAVG: 3792800 736.81 -194.746 42.1923 -194.746 473.016 156.448 62.6851 157.889 -1190.01 GPRESSAVG: 3792800 741.844 -182.971 54.0365 -195.211 469.381 166.247 59.616 157.68 -1192.75 ENERGY: 3792800 6318.4580 12224.9604 4972.0953 246.2064 -113834.5854 1324.2003 1.5722 0.0000 35304.2344 -53442.8584 309.3137 -88747.0928 -53246.6245 308.1248 -12061.4427 352.1984 454419.0605 6.6037 6.1580 SMD 3792900 -11.1818 -5.63791 -32.6336 0 -0 28.687 PRESSURE: 3792900 -12466.6 -426.478 149.632 -426.478 -11517.3 489.894 158.614 494.19 -13370.6 GPRESSURE: 3792900 96.3625 -221.406 69.7734 -246.79 532.682 191.957 67.0923 358.312 -1464.15 PRESSAVG: 3792900 612.203 -11.7499 83.1489 -11.7499 506.571 206.261 94.8229 206.257 -1157.05 GPRESSAVG: 3792900 620.613 -19.5264 69.0001 -11.5841 509.365 190.744 89.179 220.138 -1159.49 ENERGY: 3792900 6339.1471 12257.4740 5097.0116 264.3442 -113288.7056 1051.8553 1.0547 0.0000 34876.4236 -53401.3952 305.5655 -88277.8187 -53216.0845 308.3087 -12451.4939 -278.3674 455301.0403 -12.7578 -9.8364 SMD 3793000 -11.0955 -5.09159 -32.072 0 0 -166.733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3793000 -11610.8 -85.9062 -249.12 -85.9062 -11614.8 221.722 -228.341 228.71 -13086.8 GPRESSURE: 3793000 644.476 -92.6571 -108.353 -153.01 333.046 122.435 -161.867 118.928 -1234.33 PRESSAVG: 3793000 691.881 -69.0667 30.1394 -69.0667 349.1 137.316 42.3825 145.469 -1088.37 GPRESSAVG: 3793000 684.478 -59.4408 44.3688 -79.2946 346.455 147.789 35.5047 143.1 -1086.6 TIMING: 3793000 CPU: 585.732, 0.0234844/step Wall: 585.732, 0.0234844/step, 1.35035 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3793000 6319.3537 12271.5966 5012.2107 252.5654 -113702.3207 1307.0323 1.8147 0.0000 35082.9332 -53454.8140 307.3748 -88537.7472 -53266.8559 307.4525 -12104.1569 -85.6039 454688.9417 -15.7969 -18.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3793000 WRITING COORDINATES TO DCD FILE AT STEP 3793000 WRITING COORDINATES TO RESTART FILE AT STEP 3793000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3793000 FINISHED WRITING RESTART VELOCITIES SMD 3793100 -10.9604 -5.05955 -31.9189 0 0 -220.285 PRESSURE: 3793100 -11398.5 34.6408 491.429 34.6408 -12126.8 140.929 513.121 142.458 -12681.9 GPRESSURE: 3793100 776.08 137.086 544.567 -16.0927 136.964 11.9817 325.698 20.1561 -596.865 PRESSAVG: 3793100 733.571 -45.6729 83.3322 -45.6729 400.605 101.628 105.02 107.505 -1084.85 GPRESSAVG: 3793100 733.106 -36.2885 83.5046 -42.4568 405.827 92.9619 112.078 97.6191 -1078.35 ENERGY: 3793100 6377.5226 12332.4172 4990.5886 242.0061 -113563.9415 1214.6080 1.8684 0.0000 35010.8751 -53394.0556 306.7435 -88404.9307 -53213.2331 307.7769 -12069.0989 105.3928 455163.5432 16.4417 20.1961 SMD 3793200 -11.1916 -5.35909 -32.1969 0 0 -124.059 PRESSURE: 3793200 -11573 117.09 456.502 117.09 -11702.6 198.704 476.079 195.193 -13095.4 GPRESSURE: 3793200 953.626 220.334 282.518 140.202 609.598 119.159 245.696 194.539 -956.644 PRESSAVG: 3793200 703.835 -81.9886 41.7379 -81.9886 322.637 73.7123 62.7008 72.7834 -1141.84 GPRESSAVG: 3793200 707.96 -91.4378 31.5683 -74.1526 321.245 78.4823 69.1105 78.006 -1153.08 ENERGY: 3793200 6362.5576 12244.0306 5037.5363 238.5810 -113613.4006 1222.5580 1.6863 0.0000 35081.1292 -53425.3215 307.3590 -88506.4507 -53246.1877 307.4404 -12123.6611 202.1935 455381.3379 -38.4571 -41.2932 SMD 3793300 -10.7892 -5.34636 -32.2764 0 0 -96.7992 PRESSURE: 3793300 -12350.6 210.572 5.60102 210.572 -12029.8 -116.366 22.3689 -118.867 -13238.7 GPRESSURE: 3793300 532.515 166.175 144.985 82.2797 490.562 23.0439 48.4851 -88.6242 -833.254 PRESSAVG: 3793300 704.33 27.5775 94.3985 27.5775 343.523 156.702 110.988 152.14 -1060.59 GPRESSAVG: 3793300 702.585 24.8502 90.048 30.3761 338.871 159.296 108.885 149.453 -1057.94 ENERGY: 3793300 6377.4007 12285.8886 4970.5593 234.3038 -113748.1363 1294.7560 1.7451 0.0000 35203.5632 -53379.9195 308.4317 -88583.4827 -53199.4700 308.3617 -12539.6848 63.2745 455073.9490 -4.2452 -5.4950 SMD 3793400 -10.9346 -5.6654 -32.4188 0 0 -47.6492 PRESSURE: 3793400 -12046.9 -146.475 263.238 -146.475 -12358.4 170.682 283.193 172.863 -12958.8 GPRESSURE: 3793400 554.725 -41.3838 77.9559 29.9241 131.303 -3.06523 57.1039 -214.651 -581.349 PRESSAVG: 3793400 694.177 23.676 133.95 23.676 387.317 168.367 152.441 171.635 -1009.77 GPRESSAVG: 3793400 694.657 27.8328 138.784 26.3977 386.508 156.792 149.768 173.33 -1011.11 ENERGY: 3793400 6365.5376 12326.6077 5013.7335 249.4803 -113800.3952 1389.9843 1.8703 0.0000 35090.8476 -53362.3340 307.4442 -88453.1816 -53178.3136 308.1734 -12454.6673 34.8929 455190.9467 23.9085 23.3531 SMD 3793500 -11.3251 -5.56054 -32.6618 0 -0 36.411 PRESSURE: 3793500 -11747.2 -11.1995 309.816 -11.1995 -12074.2 291.826 322.592 285.944 -13259.1 GPRESSURE: 3793500 615.122 -44.1414 38.224 -29.0677 -57.7582 72.0657 241.645 182.367 -1132.86 PRESSAVG: 3793500 613.951 96.2651 116.637 96.2651 413.315 98.0099 133.129 95.536 -994.782 GPRESSAVG: 3793500 603.06 90.693 124.361 89.4048 417.493 108.561 135.045 99.1404 -995.921 ENERGY: 3793500 6381.1773 12207.9048 5033.2489 242.6539 -113578.0843 1247.0536 1.3718 0.0000 35103.6362 -53361.0377 307.5562 -88464.6739 -53177.0089 307.9242 -12360.1517 -191.8320 455393.1130 10.8279 8.2109 SMD 3793600 -11.0606 -5.5697 -32.8335 0 -0 95.7109 PRESSURE: 3793600 -11749.2 41.3988 62.4759 41.3988 -12058.9 471.996 84.5289 474.96 -13515.4 GPRESSURE: 3793600 146.884 138.456 52.3511 -29.6217 143.667 282.197 -46.3312 241.421 -1548.4 PRESSAVG: 3793600 672.176 64.3514 62.5853 64.3514 420.3 165.361 77.5973 161.809 -1132.13 GPRESSAVG: 3793600 676.37 61.7095 62.1275 65.7769 417.616 157.065 79.1123 156.174 -1125.89 ENERGY: 3793600 6380.8226 12263.1651 5029.0404 252.9759 -113156.1817 834.8732 2.2126 0.0000 34977.1312 -53415.9606 306.4479 -88393.0918 -53234.2221 307.7179 -12441.1587 -419.2829 456461.7054 -13.2165 -10.6340 SMD 3793700 -10.8706 -5.88591 -32.7806 0 -0 76.9659 PRESSURE: 3793700 -11657.9 53.6445 -3.37935 53.6445 -11779.4 241.58 15.8436 236.631 -13455 GPRESSURE: 3793700 412.512 -37.1693 9.36094 314.092 328.275 177.8 69.5765 149.24 -1577.45 PRESSAVG: 3793700 602.42 10.4726 60.2274 10.4726 412.871 142.506 80.1327 144.176 -1040.28 GPRESSAVG: 3793700 604.77 7.02743 57.171 8.52459 418.043 153.915 82.0923 141.169 -1038.34 ENERGY: 3793700 6344.8538 12299.2219 5039.7934 262.3587 -113552.8581 1096.6223 2.2745 0.0000 35216.4450 -53291.2885 308.5446 -88507.7334 -53098.5048 308.2102 -12297.4390 -278.8872 455204.7740 -8.3292 -5.1774 SMD 3793800 -10.8803 -5.71572 -32.2626 0 0 -103.33 PRESSURE: 3793800 -11748.1 -151.232 251.509 -151.232 -12113.9 49.4615 270.701 35.9404 -12833.5 GPRESSURE: 3793800 433.439 -133.077 70.6832 -12.2781 93.0959 226.236 68.9009 90.2529 -1038.96 PRESSAVG: 3793800 674.198 -80.0363 105.082 -80.0363 423.439 106.448 121.466 97.2991 -1065.29 GPRESSAVG: 3793800 677.801 -76.2588 110.723 -80.1865 413.48 100.258 119.715 108.661 -1068.52 ENERGY: 3793800 6339.8573 12326.3344 5035.7537 264.3219 -113352.0226 954.9187 2.1269 0.0000 35162.2721 -53266.4377 308.0700 -88428.7098 -53078.7187 309.1696 -12231.8708 -170.8100 455413.2440 10.7819 7.5854 SMD 3793900 -10.9176 -5.6552 -32.0578 0 0 -174.821 PRESSURE: 3793900 -10908.1 159.718 242.01 159.718 -11802.1 324.704 255.299 304.02 -12954.4 GPRESSURE: 3793900 1086.75 -134.696 296.365 79.1393 705.277 173.107 165.038 122.127 -686.212 PRESSAVG: 3793900 791.816 1.89255 210.234 1.89255 236.019 40.3654 228.448 25.4015 -1003.61 GPRESSAVG: 3793900 793.592 7.16123 202.275 -4.95535 244.437 38.3269 220.237 12.7861 -1002.82 ENERGY: 3793900 6363.0750 12294.0919 4970.9816 238.5420 -113526.5493 1287.5795 1.5175 0.0000 35184.4970 -53186.2647 308.2647 -88370.7617 -53002.5089 308.6841 -11888.2061 368.6053 453928.5512 8.0758 11.7367 SMD 3794000 -10.9843 -5.96653 -32.3671 0 0 -67.72 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3794000 -11564.7 -242.073 -119.843 -242.073 -12110.9 289.445 -102.333 275.757 -13254.9 GPRESSURE: 3794000 754.683 -60.0852 46.563 -258.327 145.768 128.309 141.629 35.4695 -848.616 PRESSAVG: 3794000 781.123 29.3399 113.529 29.3399 350.404 85.2006 130.044 66.2392 -1046.34 GPRESSAVG: 3794000 775.567 24.9598 118.03 36.8996 352.03 86.7032 142.224 65.685 -1048.87 TIMING: 3794000 CPU: 609.186, 0.0234534/step Wall: 609.186, 0.0234534/step, 1.34206 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3794000 6433.7545 12213.2641 5055.0797 250.1817 -113615.1846 1206.1877 1.7019 0.0000 35126.3404 -53328.6747 307.7551 -88455.0150 -53149.0562 308.3599 -12310.1784 17.2785 454436.8052 28.3951 26.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3794000 WRITING COORDINATES TO DCD FILE AT STEP 3794000 WRITING COORDINATES TO RESTART FILE AT STEP 3794000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3794000 FINISHED WRITING RESTART VELOCITIES SMD 3794100 -11.0845 -6.26703 -32.4275 0 0 -47.0816 PRESSURE: 3794100 -11935.3 -48.6286 13.7935 -48.6286 -12340.9 295.988 33.5148 283.736 -13366.5 GPRESSURE: 3794100 399.972 -78.0511 -19.6306 -6.43176 -69.9389 56.7204 209.739 39.2184 -1082.22 PRESSAVG: 3794100 711.47 -83.2389 110.664 -83.2389 406.989 34.1548 131.042 21.3768 -1148.16 GPRESSAVG: 3794100 715.175 -78.5369 100.592 -81.0072 402.479 39.2283 122.773 20.4505 -1146.62 ENERGY: 3794100 6414.7062 12238.9115 5039.4919 241.7454 -113414.9438 1140.6516 2.9225 0.0000 35017.2304 -53319.2843 306.7992 -88336.5147 -53127.8371 308.0515 -12547.5841 -250.7280 456049.4699 -9.9000 -9.6564 SMD 3794200 -10.878 -6.21729 -32.7487 0 -0 64.1505 PRESSURE: 3794200 -11799.8 165.876 53.7253 165.876 -11865.8 -204.929 75.9639 -206.508 -12554.5 GPRESSURE: 3794200 726.114 82.9532 170.846 132.552 282.21 -127.394 332.121 -174.908 -487.882 PRESSAVG: 3794200 690.729 -16.0751 153.967 -16.0751 418.017 57.7588 175.41 50.5475 -1043.92 GPRESSAVG: 3794200 692.183 -21.191 159.189 -15.5344 419.97 60.5468 180.84 58.5172 -1042.27 ENERGY: 3794200 6296.1264 12277.7711 5025.5374 245.3804 -113577.9471 1252.2043 3.0568 0.0000 35076.8021 -53401.0687 307.3211 -88477.8708 -53212.3540 307.9423 -12073.3637 173.4808 455248.2699 21.6094 23.2953 SMD 3794300 -10.7978 -6.48453 -32.7808 0 -0 74.9512 PRESSURE: 3794300 -11642.6 157.211 133.287 157.211 -12180.3 -375.262 159.346 -376.073 -13697.6 GPRESSURE: 3794300 640.923 198.886 140.162 63.7351 116.346 -359.885 131.185 -273.585 -1324.29 PRESSAVG: 3794300 738.682 -5.32744 48.4739 -5.32744 373.848 -21.389 73.9765 -22.0758 -1085.24 GPRESSAVG: 3794300 738.003 2.73855 45.5295 -15.3423 375.974 -29.4509 74.1274 -15.5772 -1084.86 ENERGY: 3794300 6349.4783 12384.0612 5014.2020 251.3637 -113793.8101 1203.7744 3.5670 0.0000 35130.7366 -53456.6269 307.7937 -88587.3635 -53275.2771 308.0776 -12506.8558 -189.0063 453971.2388 9.0981 9.7048 SMD 3794400 -10.5622 -6.25216 -32.3384 0 0 -79.0599 PRESSURE: 3794400 -11694.1 -327.675 -120.51 -327.675 -11855.9 -370.915 -99.3907 -382.028 -13505.4 GPRESSURE: 3794400 794.224 -29.2457 -159.985 -121.785 625.62 -274.583 -282.996 -208.745 -1147.51 PRESSAVG: 3794400 702.943 -24.8235 53.295 -24.8235 493.631 -18.859 78.6432 -25.6404 -1212.36 GPRESSAVG: 3794400 701.933 -26.2706 59.2053 -28.6804 498.261 -22.317 78.0736 -35.8596 -1214.28 ENERGY: 3794400 6340.9426 12112.0659 4992.7765 250.1363 -113530.6444 1137.7554 2.3631 0.0000 35320.4744 -53374.1302 309.4560 -88694.6046 -53186.9506 308.0552 -12351.7997 90.7765 454200.3459 -5.2627 -4.6956 SMD 3794500 -10.5395 -6.18806 -32.289 0 0 -96.5631 PRESSURE: 3794500 -11502.1 -382.113 428.404 -382.113 -12233.8 93.5248 450.018 75.8865 -13892 GPRESSURE: 3794500 751.813 -42.1238 192.292 -34.1003 241.015 213.879 11.1165 164.285 -1509.94 PRESSAVG: 3794500 798.84 -103.889 114.771 -103.889 485.52 -22.8042 136.025 -38.0908 -1222.75 GPRESSAVG: 3794500 801.362 -104.359 106.911 -88.2232 484.353 -18.5921 135.004 -36.647 -1222.31 ENERGY: 3794500 6352.8362 12253.4630 5073.2131 246.7645 -113538.0159 1203.8318 3.5204 0.0000 35024.7560 -53379.6310 306.8651 -88404.3869 -53193.8598 308.0967 -12542.6435 -172.3707 454326.7547 20.5358 21.1341 SMD 3794600 -10.495 -6.12257 -32.232 0 0 -116.721 PRESSURE: 3794600 -11065.4 -545.402 434.877 -545.402 -11365.9 213.316 454.36 192.959 -13126.7 GPRESSURE: 3794600 1013.55 -461.552 271.503 -422.523 1009.08 228.969 -7.90143 159.805 -846.849 PRESSAVG: 3794600 747.59 -91.797 -24.0739 -91.797 498.203 54.8099 -6.06704 36.8659 -1209.08 GPRESSAVG: 3794600 748.784 -98.0826 -5.03262 -102.127 489.913 58.8653 -11.2609 40.0342 -1213.82 ENERGY: 3794600 6357.7035 12385.5258 5066.6703 247.6293 -113709.2017 1349.3916 2.6138 0.0000 34972.0793 -53327.5880 306.4036 -88299.6673 -53144.8751 307.7248 -11852.6845 391.9263 454376.4975 12.2376 8.2934 SMD 3794700 -10.8652 -6.31727 -32.4012 0 0 -58.2913 PRESSURE: 3794700 -10954.6 24.4058 266.496 24.4058 -11665.2 -16.079 283.743 -19.3796 -13408.7 GPRESSURE: 3794700 1490.15 -39.3919 220.299 -82.5383 842.605 -8.87092 148.688 -273.415 -1077.56 PRESSAVG: 3794700 763.422 -56.8842 28.4749 -56.8842 407.951 144.519 47.4686 134.394 -1252.11 GPRESSAVG: 3794700 761.345 -57.0622 12.6721 -49.9236 407.042 146.646 53.8988 117.102 -1254.11 ENERGY: 3794700 6403.5290 12146.0504 5073.5496 268.6326 -114107.6612 1612.1033 1.3023 0.0000 35308.5269 -53293.9668 309.3514 -88602.4938 -53106.2864 308.5930 -12009.5129 418.3978 454353.6458 -26.9128 -28.5737 SMD 3794800 -11.0513 -6.03305 -32.5992 0 -0 10.1386 PRESSURE: 3794800 -12102.5 17.1851 -26.0949 17.1851 -12229.2 342.337 -11.7261 345.778 -13663.7 GPRESSURE: 3794800 154.701 -81.8047 -74.5945 59.5304 334.652 166.788 -186.433 31.5236 -1483.04 PRESSAVG: 3794800 780.415 -123.257 126.55 -123.257 368.921 38.0753 142.416 38.571 -1077.38 GPRESSAVG: 3794800 774.696 -117.324 133.379 -133.198 379.395 33.3123 141.831 49.8271 -1069.37 ENERGY: 3794800 6405.4077 12231.0828 5048.7773 241.1362 -113576.8465 1121.5796 0.9211 0.0000 35278.1530 -53249.7889 309.0852 -88527.9419 -53068.9963 308.9915 -12665.1458 -331.2302 454935.6148 23.9842 28.2394 SMD 3794900 -10.6832 -6.35415 -32.7147 0 -0 49.9306 PRESSURE: 3794900 -11957.6 -48.1549 191.082 -48.1549 -11930.5 -160.063 207.486 -166.942 -12611.4 GPRESSURE: 3794900 298.613 -22.1946 251.854 -71.782 536.638 -41.8844 188.097 -93.0763 -908.966 PRESSAVG: 3794900 668.727 -70.6482 57.395 -70.6482 439.99 29.0837 74.6088 28.839 -1069.07 GPRESSAVG: 3794900 675.319 -69.5588 50.0156 -52.5678 423.781 26.8094 79.4473 34.102 -1069.46 ENERGY: 3794900 6367.0839 12302.5807 5029.2447 240.2598 -113370.7356 1189.4513 1.8598 0.0000 35128.8114 -53111.4440 307.7768 -88240.2554 -52923.7955 308.8664 -12166.5193 -24.5717 454910.6266 13.2171 9.8783 SMD 3795000 -9.84422 -6.27111 -32.7912 0 -0 76.1412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3795000 -11222.5 -221.465 201.635 -221.465 -11880.2 23.0154 218.847 23.1846 -13433.6 GPRESSURE: 3795000 1071.68 -283.383 -7.16693 -303.269 380.644 18.7251 270.884 -74.5768 -1335.52 PRESSAVG: 3795000 708.777 -41.8252 73.4695 -41.8252 361.127 -62.5496 92.5841 -63.2167 -1177.05 GPRESSAVG: 3795000 708.668 -38.5475 76.0695 -37.3053 373.57 -56.2388 80.9015 -61.9189 -1175.83 TIMING: 3795000 CPU: 632.595, 0.0234088/step Wall: 632.595, 0.0234088/step, 1.333 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3795000 6359.2890 12255.8670 5068.2213 241.0278 -113876.1294 1377.1112 1.5029 0.0000 35517.0541 -53056.0563 311.1783 -88573.1103 -52867.5682 308.9984 -12178.7815 38.9327 454490.1123 -35.7165 -31.1986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 WRITING COORDINATES TO DCD FILE AT STEP 3795000 WRITING COORDINATES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART VELOCITIES SMD 3795100 -9.72359 -6.17065 -33.1669 0 -0 206.329 PRESSURE: 3795100 -11076 -14.8377 248.134 -14.8377 -11270.4 43.8574 270.964 38.2527 -13148.2 GPRESSURE: 3795100 1303.91 -152.568 148.489 108.411 905.207 -105.947 189.402 -139.788 -977.897 PRESSAVG: 3795100 714.698 -24.7122 26.1868 -24.7122 491.168 -52.4558 46.5116 -57.7073 -1287.52 GPRESSAVG: 3795100 712.935 -25.5842 19.9196 -35.5751 488.67 -66.109 55.2782 -60.2945 -1291.4 ENERGY: 3795100 6325.7587 12297.0037 5045.8000 255.8183 -113828.3490 1536.8952 2.5737 0.0000 35198.2613 -53166.2381 308.3853 -88364.4995 -52976.5745 309.3599 -11831.5318 410.4054 454273.8111 -27.2162 -29.9300 SMD 3795200 -10.2967 -6.20885 -33.1765 0 -0 209.322 PRESSURE: 3795200 -11658 -317.758 430.949 -317.758 -12011.8 40.733 461.587 45.5032 -13931.6 GPRESSURE: 3795200 490.666 -345.92 295.502 -225.968 364.815 67.2585 193.846 -107.844 -1745.69 PRESSAVG: 3795200 703.312 10.1078 -10.8752 10.1078 537.846 62.1378 12.6396 60.631 -1165.16 GPRESSAVG: 3795200 701.016 4.74061 -1.48496 9.7345 538.772 73.8829 3.53625 60.3835 -1166.43 ENERGY: 3795200 6425.9244 12294.6445 5038.0040 254.2248 -113602.6588 1188.5542 4.1666 0.0000 35235.0502 -53162.0901 308.7076 -88397.1403 -52977.2279 308.9400 -12533.8213 -296.7377 455521.6245 25.3341 24.4541 SMD 3795300 -10.3471 -6.23934 -32.9276 0 -0 122.496 PRESSURE: 3795300 -12667.6 -457.227 427.086 -457.227 -12010.8 446.719 455.133 445.769 -13484.9 GPRESSURE: 3795300 -181.92 -446.959 192.924 -214.841 359.328 317.129 272.938 133.616 -1518.53 PRESSAVG: 3795300 617.786 -49.2737 141.306 -49.2737 530.502 64.0834 172.33 63.7417 -1177.66 GPRESSAVG: 3795300 620.738 -52.5996 136.199 -47.1246 524.526 65.4167 177.126 66.7581 -1174.97 ENERGY: 3795300 6387.3934 12241.7039 5082.0401 239.3130 -113298.9931 1049.4884 3.7813 0.0000 35198.3284 -53096.9446 308.3859 -88295.2731 -52906.8467 309.3562 -12721.1030 -447.0406 455426.1703 -9.7905 -9.9004 SMD 3795400 -10.2373 -6.61916 -32.8346 0 -0 89.8442 PRESSURE: 3795400 -11155.5 -173.977 247.276 -173.977 -11256.4 101.955 269.364 95.3417 -12635.9 GPRESSURE: 3795400 1136.01 -50.6795 283.185 -70.2382 953.989 258.023 354.007 -62.4465 -450.48 PRESSAVG: 3795400 596.515 -39.4389 91.7412 -39.4389 550.377 126.235 114.703 125.542 -1143.53 GPRESSAVG: 3795400 595.359 -45.4737 93.4706 -36.5865 552.779 130.329 121.599 115.963 -1145.68 ENERGY: 3795400 6359.9475 12300.8740 5024.8890 248.4025 -113638.0929 1331.7975 2.3898 0.0000 35272.1935 -53097.5991 309.0330 -88369.7925 -52917.6187 308.9535 -11682.5812 546.5055 454655.6391 1.1221 0.8202 SMD 3795500 -10.7771 -6.79719 -32.4948 0 0 -28.5469 PRESSURE: 3795500 -11453.9 262.216 236.829 262.216 -11210.4 153.273 258.619 149.968 -13792.6 GPRESSURE: 3795500 716.91 210.405 282.488 333.102 637.402 128.907 95.2481 323.463 -1532.09 PRESSAVG: 3795500 608.726 -113.017 227.871 -113.017 413.139 174.429 250.072 166.158 -1143.99 GPRESSAVG: 3795500 613.701 -105.45 231.4 -117.173 414.971 161.392 243.467 166.786 -1137.37 ENERGY: 3795500 6454.8377 12388.1419 5072.2442 245.7604 -113400.9593 974.4339 3.0392 0.0000 35191.8464 -53070.6556 308.3291 -88262.5021 -52882.4060 309.2966 -12152.3003 -59.2591 455350.2575 -40.7086 -36.2333 SMD 3795600 -10.5813 -6.45888 -32.4142 0 0 -56.8995 PRESSURE: 3795600 -11925.9 -284.962 228.755 -284.962 -12055.7 71.308 243.119 76.8228 -13441.1 GPRESSURE: 3795600 398.187 -260.587 159.66 -145.134 472.194 348.724 224.535 27.4185 -1250.39 PRESSAVG: 3795600 610.113 -101.034 184.917 -101.034 507.429 117.888 203.718 121.049 -1075.92 GPRESSAVG: 3795600 613.45 -98.7504 195.661 -109.164 508.752 121.125 197.653 124.771 -1081.07 ENERGY: 3795600 6538.0890 12380.1249 5060.3931 263.4511 -113642.8895 1281.7441 2.6683 0.0000 35102.7377 -53013.6813 307.5484 -88116.4190 -52835.2921 309.1975 -12474.2292 -126.6697 454880.9500 13.8750 13.7117 SMD 3795700 -10.8883 -6.12953 -32.6246 0 -0 15.8511 PRESSURE: 3795700 -11521 -189.252 35.7681 -189.252 -11851.1 162.666 46.5701 156.858 -13125 GPRESSURE: 3795700 637.072 -91.891 -9.73833 -58.2302 554.09 177.857 2.00481 123.181 -934.545 PRESSAVG: 3795700 489.219 -62.6508 153.7 -62.6508 520.503 243.67 166.012 245.317 -1034.06 GPRESSAVG: 3795700 483.119 -64.56 142.878 -65.0145 523.793 240.62 179.444 237.26 -1035.19 ENERGY: 3795700 6449.0345 12319.9278 5056.3606 240.4097 -113521.2801 1083.5078 1.1188 0.0000 35197.4902 -53173.4307 308.3785 -88370.9209 -52987.6930 308.6246 -12165.7045 85.5389 454535.8624 -8.1121 -9.4265 SMD 3795800 -10.7233 -6.15699 -32.6635 0 -0 28.9966 PRESSURE: 3795800 -11796.3 -3.30817 48.4948 -3.30817 -12221 3.68666 63.4226 -9.25302 -13448.8 GPRESSURE: 3795800 467.591 -61.4052 153.183 -166.986 210.659 50.0642 73.1149 33.0738 -1151.47 PRESSAVG: 3795800 665.412 -62.7043 107.141 -62.7043 523.121 182.893 123.703 168.898 -1131.35 GPRESSAVG: 3795800 654.776 -60.1508 103.793 -64.0137 519.377 182.277 114.089 180.86 -1117.4 ENERGY: 3795800 6364.7744 12259.1942 5036.3080 237.0665 -113575.9879 1275.8253 2.2506 0.0000 35170.2141 -53230.3548 308.1395 -88400.5689 -53051.6312 309.0878 -12488.6806 -157.7392 454099.7075 19.0620 18.9169 SMD 3795900 -10.7874 -6.56423 -33.322 0 -0 257.413 PRESSURE: 3795900 -11786.6 -57.5408 -62.9816 -57.5408 -11832.3 358.54 -56.133 355.736 -12480.8 GPRESSURE: 3795900 723.109 -36.7334 -37.8786 -31.5702 495.923 11.9149 186.576 45.9479 -514.333 PRESSAVG: 3795900 549.381 -72.1798 110.196 -72.1798 422.948 227.841 121.571 216.909 -944.383 GPRESSAVG: 3795900 568.447 -64.3817 115.159 -62.1738 417.032 232.899 130.244 212.544 -960.838 ENERGY: 3795900 6423.5035 12314.0833 5011.8766 259.1476 -113414.0519 1027.8037 0.5752 0.0000 35205.9435 -53171.1186 308.4526 -88377.0620 -52986.8200 308.9701 -12033.2319 234.8999 455745.6320 9.3154 8.2137 SMD 3796000 -10.4904 -6.69215 -33.2028 0 -0 215.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3796000 -11546.5 129.319 174.104 129.319 -12388.2 172.4 182.358 161.244 -13234.2 GPRESSURE: 3796000 859.481 -7.75085 182.56 -0.77383 75.9501 137.086 221.195 118.424 -1114.74 PRESSAVG: 3796000 632.533 13.5942 127.749 13.5942 443.795 129.035 134.553 123.324 -1068.62 GPRESSAVG: 3796000 628.086 5.54254 127.161 11.8848 451.269 131.037 138.134 123.22 -1066.94 TIMING: 3796000 CPU: 656.099, 0.023504/step Wall: 656.099, 0.023504/step, 1.3319 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3796000 6460.8029 12274.1572 5022.0338 255.3438 -113539.8666 1244.2146 1.0582 0.0000 35195.3032 -53086.9530 308.3594 -88282.2561 -52895.9572 308.9117 -12389.6338 -59.7688 456042.3098 2.5682 4.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3796000 WRITING COORDINATES TO DCD FILE AT STEP 3796000 WRITING COORDINATES TO RESTART FILE AT STEP 3796000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3796000 FINISHED WRITING RESTART VELOCITIES SMD 3796100 -10.1711 -6.5241 -32.5339 0 0 -17.0675 PRESSURE: 3796100 -11729.2 199.112 336.566 199.112 -12020.3 120.674 347.822 106.404 -13343.4 GPRESSURE: 3796100 636.69 120.473 231.843 171.313 302.21 -122.489 134.01 53.7234 -1052.19 PRESSAVG: 3796100 676.305 83.7912 95.5427 83.7912 350.025 49.491 104.384 37.8296 -959.272 GPRESSAVG: 3796100 658.412 80.0325 93.7081 67.211 346.805 46.9843 101.867 38.1316 -951.935 ENERGY: 3796100 6397.8016 12259.0391 5078.8991 243.0443 -113513.8904 1186.1577 1.1079 0.0000 35149.8222 -53198.0185 307.9609 -88347.8407 -53006.9378 308.4426 -12364.2962 -37.7623 455777.9854 22.3527 17.7607 SMD 3796200 -10.9656 -6.62617 -32.8904 0 -0 106.457 PRESSURE: 3796200 -11552.5 76.7601 -57.6929 76.7601 -12145.8 238.921 -46.5902 225.722 -13082.2 GPRESSURE: 3796200 833.75 16.9093 -88.0084 46.8078 145.595 142.631 -83.4657 272.524 -946.736 PRESSAVG: 3796200 690.772 6.5925 155.991 6.5925 369.536 137.951 167.131 123.481 -1005.84 GPRESSAVG: 3796200 694.45 8.89909 153.042 14.3938 365.066 133.127 159.963 128.312 -1004.67 ENERGY: 3796200 6376.9552 12314.9210 5026.3665 237.0014 -113596.1995 1276.2813 2.7320 0.0000 35109.5141 -53252.4281 307.6077 -88361.9422 -53063.9944 308.5889 -12260.1561 10.8697 454807.7891 18.1547 18.2836 LDB: ============= START OF LOAD BALANCING ============== 669.01 LDB: ============== END OF LOAD BALANCING =============== 669.01 SMD 3796300 -10.9912 -6.55928 -32.2372 0 0 -120.815 PRESSURE: 3796300 -11208 -116.136 5.43378 -116.136 -11887.8 -32.9047 14.7802 -34.6379 -13159.2 GPRESSURE: 3796300 1023.2 82.6337 74.7511 -267.557 424.831 -42.7755 78.5386 217.553 -844.708 PRESSAVG: 3796300 678.527 43.212 -0.892 43.212 382.763 137.203 9.69667 129.247 -1032.18 GPRESSAVG: 3796300 684.517 49.8252 4.53504 41.94 390.636 150.107 10.1706 138.195 -1039.51 ENERGY: 3796300 6435.4489 12343.4480 5033.2219 242.5052 -113658.9395 1314.9349 1.8558 0.0000 35066.3799 -53221.1449 307.2298 -88287.5248 -53042.0763 307.8019 -12085.0260 201.1071 455758.5557 9.7025 11.8808 LDB: ============= START OF LOAD BALANCING ============== 671.359 LDB: TIME 671.36 LOAD: AVG 1.61579 MAX 1.668 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3319 LDB: TIME 671.36 LOAD: AVG 1.61579 MAX 1.668 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3319 LDB: ============== END OF LOAD BALANCING =============== 671.362 SMD 3796400 -10.5817 -6.78643 -32.3004 0 0 -99.2295 PRESSURE: 3796400 -11624.1 31.3452 218.562 31.3452 -12021.4 26.3635 229.158 19.4864 -13303 GPRESSURE: 3796400 508.393 -23.5868 262.121 -2.68331 186.245 165.746 253.522 -36.2186 -1160.56 PRESSAVG: 3796400 705.031 35.6781 170.969 35.6781 248.975 133.645 180.045 126.9 -986.089 GPRESSAVG: 3796400 704.046 27.6315 175.078 40.529 243.261 116.223 174.849 121.35 -981.817 ENERGY: 3796400 6485.3371 12238.1344 5057.8975 248.4642 -113154.5314 1055.9921 1.3021 0.0000 34893.7717 -53173.6323 305.7175 -88067.4041 -52995.0959 307.9836 -12316.1645 -155.3088 456354.9104 -10.6945 -11.5032 SMD 3796500 -10.8424 -6.70652 -32.5144 0 0 -25.2124 PRESSURE: 3796500 -11707.5 -161.419 43.2036 -161.419 -12235.4 13.2593 50.8972 15.5395 -13137.9 GPRESSURE: 3796500 644.2 -147.976 56.2251 -177.476 296.341 39.1756 161.324 -34.0218 -854.107 PRESSAVG: 3796500 711.193 -22.0808 8.28625 -22.0808 313.52 123.745 17.9518 123.098 -1025.19 GPRESSAVG: 3796500 710.573 -21.4968 8.04923 -21.6089 316.747 138.071 30.8778 111.986 -1030.88 ENERGY: 3796500 6342.3662 12272.9203 5049.5420 262.4357 -113462.3145 1191.1386 0.4059 0.0000 35219.8438 -53123.6620 308.5744 -88343.5058 -52940.1903 309.7339 -12360.3026 28.8112 455611.5407 -0.1580 -1.1857 SMD 3796600 -10.9303 -6.45349 -32.5865 0 0 -0.535233 PRESSURE: 3796600 -11655.5 -3.5719 -93.1411 -3.5719 -11986.4 385.951 -91.0736 387.404 -13148.7 GPRESSURE: 3796600 871.618 39.9937 18.3183 -3.49654 453.588 170.288 -64.7138 168.937 -1121.85 PRESSAVG: 3796600 701.05 20.9929 -72.6256 20.9929 326.48 87.9282 -67.0866 90.1364 -1029.06 GPRESSAVG: 3796600 701.469 15.677 -79.2207 21.9457 323.496 83.9229 -68.727 83.898 -1025.64 ENERGY: 3796600 6362.4302 12414.6446 5059.5428 256.2465 -113726.9402 1332.8482 0.4584 0.0000 35117.2522 -53183.5172 307.6755 -88300.7694 -52993.2203 308.7835 -12263.5601 67.7844 455431.0194 -0.5087 -0.2247 SMD 3796700 -10.1869 -6.55137 -33.1893 0 -0 208.55 PRESSURE: 3796700 -11470.5 -15.5432 -127.585 -15.5432 -12059.7 84.0782 -124.283 87.032 -13236.6 GPRESSURE: 3796700 704.791 -5.84656 217.426 -0.933338 325.003 -166.049 116.484 -187.109 -1192.02 PRESSAVG: 3796700 764.605 -11.8966 47.1491 -11.8966 291.048 136.054 49.3367 140.906 -1146.48 GPRESSAVG: 3796700 758.801 5.02831 50.5304 -17.4231 296.601 147.997 52.8442 150.65 -1149.55 ENERGY: 3796700 6455.6184 12132.0354 5032.5433 248.1021 -113933.9558 1641.7972 1.5257 0.0000 35236.0303 -53186.3034 308.7162 -88422.3338 -53005.8129 308.7628 -12255.6124 -54.0769 455597.8006 -30.2742 -31.3837 SMD 3796800 -10.5836 -6.51355 -32.9763 0 -0 134.201 PRESSURE: 3796800 -11274.2 28.7697 -283.437 28.7697 -11987.1 403.1 -287.267 397.505 -13657.1 GPRESSURE: 3796800 945.06 -8.95842 103.679 -47.0168 678.46 91.5611 38.5286 -31.1519 -1293.38 PRESSAVG: 3796800 799.12 -3.80474 -54.4404 -3.80474 381.316 105.378 -54.0944 103.237 -1100.13 GPRESSAVG: 3796800 805.636 -8.43022 -51.3928 -0.720686 376.586 94.7546 -64.2187 102.8 -1088.79 ENERGY: 3796800 6412.8221 12349.7155 5043.1084 252.7214 -113723.8166 1353.0941 1.1128 0.0000 35041.2227 -53270.0195 307.0094 -88311.2421 -53087.4293 308.4262 -12306.1387 110.0482 455505.4880 26.7678 31.1434 SMD 3796900 -10.7553 -7.14099 -32.5442 0 0 -16.2671 PRESSURE: 3796900 -11527.1 -147.216 124.046 -147.216 -12044.3 161.542 136.262 148.287 -13722.5 GPRESSURE: 3796900 384.914 -178.437 129.28 -88.0786 372.689 -124.832 191.368 -197.214 -1546.15 PRESSAVG: 3796900 865.937 3.12752 23.9883 3.12752 296.918 115.905 26.2872 105.372 -1144.14 GPRESSAVG: 3796900 865.218 5.32871 22.5842 4.29895 300.001 114.05 35.044 97.0415 -1146.71 ENERGY: 3796900 6468.2781 12175.9871 5023.5048 241.3603 -113420.5297 1138.3318 1.6996 0.0000 35135.8436 -53235.5244 307.8384 -88371.3680 -53055.7402 308.7652 -12431.2764 -262.8484 455743.0603 6.2383 6.1704 SMD 3797000 -10.4885 -6.98303 -32.4704 0 0 -42.2272 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3797000 -11219.2 -367.392 140.538 -367.392 -11364.3 390.514 157.896 390.53 -13210.4 GPRESSURE: 3797000 735.191 -152.522 205.917 -292.672 607.458 126.674 266.875 274.14 -1152.63 PRESSAVG: 3797000 778.014 -80.7259 31.9946 -80.7259 201.259 27.8236 49.9863 22.6303 -995.271 GPRESSAVG: 3797000 780.222 -81.8353 25.6803 -83.9815 194.125 24.6847 49.1939 37.868 -997.529 TIMING: 3797000 CPU: 679.576, 0.0234771/step Wall: 679.576, 0.0234771/step, 1.32385 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3797000 6350.8484 12133.6812 5071.2637 252.1631 -113499.3295 1216.7334 2.4159 0.0000 35236.3867 -53235.8370 308.7193 -88472.2238 -53049.6781 307.8940 -11931.3085 63.3383 456229.3978 -5.3327 -7.7275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3797000 WRITING COORDINATES TO DCD FILE AT STEP 3797000 WRITING COORDINATES TO RESTART FILE AT STEP 3797000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3797000 FINISHED WRITING RESTART VELOCITIES SMD 3797100 -10.7813 -7.14927 -33.095 0 -0 174.388 PRESSURE: 3797100 -11434.8 19.0302 -107.54 19.0302 -12063.5 493.479 -98.9857 487.911 -13468.2 GPRESSURE: 3797100 750.054 36.0179 -18.7215 174.452 122.168 307.044 37.3225 288.308 -1401.23 PRESSAVG: 3797100 756.272 -75.3343 136.314 -75.3343 339.169 106.331 147.867 103.418 -1073.04 GPRESSAVG: 3797100 760.1 -77.2206 138.508 -75.7256 340.888 110.831 142.498 103.466 -1075.56 ENERGY: 3797100 6312.1494 12316.6071 5057.7505 264.9299 -113609.3524 1156.1725 1.6859 0.0000 35266.1940 -53233.8630 308.9805 -88500.0571 -53041.8508 308.6400 -12322.1408 -176.3356 456220.2816 7.4685 8.4770 SMD 3797200 -10.8764 -6.55529 -33.0057 0 -0 143.023 PRESSURE: 3797200 -10825.8 -54.7825 27.9865 -54.7825 -11612.6 387.971 35.9002 374.088 -12956.5 GPRESSURE: 3797200 1324.06 188.725 107.304 110.086 945.381 97.8876 137.171 61.0136 -556.858 PRESSAVG: 3797200 766.442 -56.4415 -11.0889 -56.4415 321.806 101.401 -3.42599 89.5708 -1110.35 GPRESSAVG: 3797200 765.392 -45.7241 -17.0063 -53.2851 326.996 107.144 -9.84244 84.444 -1110.02 ENERGY: 3797200 6480.4081 12192.2431 5053.8662 247.9940 -113983.6198 1616.7486 1.4568 0.0000 35195.0484 -53195.8548 308.3571 -88390.9032 -53014.3300 309.2204 -11798.3176 570.8599 454393.0750 -7.3667 -5.8781 SMD 3797300 -10.0961 -6.52071 -33.0404 0 -0 154.74 PRESSURE: 3797300 -11298.3 -38.84 -135.003 -38.84 -12227.8 480.927 -117.943 459.262 -13359.7 GPRESSURE: 3797300 1000.13 -24.2457 -107.723 -104.313 303.488 313.603 -28.6253 32.2978 -1244.66 PRESSAVG: 3797300 752.421 -134.119 32.427 -134.119 322.065 51.3693 44.412 36.1411 -1024.43 GPRESSAVG: 3797300 755.722 -147.164 34.7128 -125.213 326.439 39.9374 40.0864 31.6156 -1028.4 ENERGY: 3797300 6413.5136 12245.1783 4981.8188 253.1116 -113385.7290 1149.0719 2.8276 0.0000 35208.4673 -53131.7398 308.4747 -88340.2071 -52949.3479 309.3484 -12295.2691 19.6546 456358.3419 16.6846 17.9206 SMD 3797400 -9.80269 -6.4448 -33.0191 0 -0 146.98 PRESSURE: 3797400 -11531.8 -10.0672 262.382 -10.0672 -11801.3 163.756 284.133 138.469 -13251.2 GPRESSURE: 3797400 628.3 27.919 252.032 55.7707 471.94 34.0342 140.371 206.099 -1207.29 PRESSAVG: 3797400 703.165 -111.477 64.3278 -111.477 391.319 172.907 83.953 150.071 -1095.44 GPRESSAVG: 3797400 699.779 -118.846 73.1267 -109.123 390.798 170.114 99.6781 151.451 -1094.23 ENERGY: 3797400 6501.7689 12249.2175 5035.3834 241.5552 -113408.1639 1123.6587 4.2604 0.0000 35154.8880 -53097.4317 308.0053 -88252.3197 -52914.0271 308.9598 -12194.7970 -35.6823 456112.2341 -0.3183 -1.2171 SMD 3797500 -9.30335 -6.57362 -33.2569 -0 -0 229.231 PRESSURE: 3797500 -11554.3 225.006 245.187 225.006 -11995 604.459 259.349 581.204 -13246.4 GPRESSURE: 3797500 895.608 144.479 199.259 163.518 294.25 370.072 142.42 320.803 -1113.99 PRESSAVG: 3797500 727.726 -12.3353 71.091 -12.3353 343.853 68.9873 88.559 42.3603 -1127.03 GPRESSAVG: 3797500 728.732 -7.20712 64.3257 -21.0124 333.431 81.6053 87.8117 40.0418 -1126.84 ENERGY: 3797500 6406.7205 12269.0177 5082.7517 224.2137 -113699.2344 1257.7870 2.4561 0.0000 35324.2170 -53132.0708 309.4888 -88456.2878 -52947.1608 309.2812 -12265.2689 25.2880 454580.5967 -18.4833 -21.5591 SMD 3797600 -9.57567 -6.88371 -33.4758 0 -0 304.937 PRESSURE: 3797600 -12262.6 -203.86 169.802 -203.86 -12710.6 322.003 185.655 300.64 -14006.7 GPRESSURE: 3797600 358.118 77.8142 115.876 -117.631 -82.4727 216.426 274.189 11.2947 -1674.44 PRESSAVG: 3797600 788.065 1.51921 41.951 1.51921 391.538 239.763 58.336 220.395 -1099.12 GPRESSAVG: 3797600 791.819 6.3952 42.8566 3.78762 396.211 238.445 50.7223 217.365 -1096.68 ENERGY: 3797600 6436.0295 12207.2624 5025.7838 256.0883 -113517.2342 1087.5644 2.5189 0.0000 35409.4426 -53092.5444 310.2355 -88501.9870 -52907.7853 309.6578 -12993.2835 -466.2656 455199.8843 26.8284 30.4497 SMD 3797700 -9.99643 -6.74659 -33.2222 0 -0 216.505 PRESSURE: 3797700 -11495.8 -189.42 -430.118 -189.42 -12293.3 387.369 -424.905 368.313 -13133.6 GPRESSURE: 3797700 1095.11 14.6527 -165.373 -118.379 164.834 56.2724 -240.957 216.412 -1053.8 PRESSAVG: 3797700 822.839 -16.4767 20.8513 -16.4767 376.426 149.073 32.6242 127.266 -1138.02 GPRESSAVG: 3797700 820.171 -17.467 21.6199 -17.4079 367.861 141.337 35.9374 128.871 -1142.54 ENERGY: 3797700 6458.0427 12334.3055 4990.0006 261.0727 -113451.4419 1198.4601 1.5134 0.0000 35138.5264 -53069.5203 307.8619 -88208.0468 -52885.2686 309.5845 -12307.5874 68.7131 455432.4872 20.4143 15.1639 SMD 3797800 -10.2572 -6.77041 -32.9683 0 -0 127.946 PRESSURE: 3797800 -11529.8 -86.6622 -329.972 -86.6622 -12395.8 110.222 -313.707 95.4379 -12721.8 GPRESSURE: 3797800 1063.22 -141.493 -248.872 -155.789 435.331 -42.6694 -45.5352 -62.469 -785.445 PRESSAVG: 3797800 722.963 83.6969 -88.4974 83.6969 309.498 88.1384 -78.4421 71.2176 -1081.31 GPRESSAVG: 3797800 714.567 86.9043 -78.5411 85.5135 313.824 87.4974 -88.2288 87.85 -1079.72 ENERGY: 3797800 6376.1019 12336.7153 5069.4852 271.2689 -113353.9421 1091.6741 2.0678 0.0000 35264.6228 -52942.0059 308.9667 -88206.6288 -52756.9385 309.7759 -12215.7988 237.7034 454035.9734 -16.2818 -17.1091 SMD 3797900 -10.3107 -6.9776 -32.1543 0 0 -155.172 PRESSURE: 3797900 -11145.7 -410.678 -245.398 -410.678 -12387.8 448.734 -230.328 424.825 -13111.8 GPRESSURE: 3797900 1045.61 -297.808 -79.5186 -330.532 -64.5137 33.3365 -23.7111 275.526 -1114.62 PRESSAVG: 3797900 687.956 8.1459 -9.74166 8.1459 303.752 96.5661 5.86189 77.4975 -1114.66 GPRESSAVG: 3797900 686.603 0.384543 -18.3622 6.18636 307.321 105.787 13.6331 68.936 -1113.82 ENERGY: 3797900 6308.7363 12324.1651 5049.6223 252.2997 -113162.4308 1000.2281 2.6834 0.0000 35272.9110 -52951.7849 309.0393 -88224.6959 -52762.4089 309.7249 -12215.0941 -44.5060 453241.2771 -40.9829 -39.9670 SMD 3798000 -10.2965 -6.58866 -32.2699 0 0 -115.38 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3798000 -11443.4 234.773 -488.547 234.773 -11861.1 385.609 -474.151 363.485 -13171.7 GPRESSURE: 3798000 639.723 102.271 -323.219 3.3909 433.066 53.4849 -309.423 213.809 -1266.69 PRESSAVG: 3798000 749.401 -7.04742 83.7952 -7.04742 512.926 144.301 98.5593 122.82 -1129.57 GPRESSAVG: 3798000 764.037 -0.0454874 84.0001 -1.78472 506.356 137.473 98.7802 127.831 -1138 TIMING: 3798000 CPU: 702.981, 0.0234052/step Wall: 702.981, 0.0234052/step, 1.31329 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3798000 6464.2768 12251.5716 5061.6714 261.1661 -113469.0440 1190.7363 2.9352 0.0000 35330.9042 -52905.7825 309.5474 -88236.6867 -52728.1719 309.6704 -12158.7543 -64.6347 453964.4531 44.2537 44.1315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3798000 WRITING COORDINATES TO DCD FILE AT STEP 3798000 WRITING COORDINATES TO RESTART FILE AT STEP 3798000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3798000 FINISHED WRITING RESTART VELOCITIES SMD 3798100 -10.4132 -6.91758 -32.4965 0 0 -36.9903 PRESSURE: 3798100 -11440.8 -161.577 -302.142 -161.577 -11864.2 186.55 -291.036 162.34 -13368.3 GPRESSURE: 3798100 554.114 -269.063 60.8406 -251.608 80.4076 86.1864 -12.1824 0.502979 -1223.66 PRESSAVG: 3798100 640.701 71.7849 -32.483 71.7849 464.972 113.452 -16.1871 90.6394 -1175.57 GPRESSAVG: 3798100 633.188 69.987 -31.0707 68.2468 469.545 117.652 -21.1123 93.6665 -1161.63 ENERGY: 3798100 6433.4732 12210.2222 5043.0244 252.0845 -113131.5165 1039.0070 2.9539 0.0000 35174.8862 -52975.8651 308.1805 -88150.7513 -52791.0327 309.0894 -12224.4235 -196.3808 454922.1886 -23.2985 -19.6321 SMD 3798200 -10.5477 -6.95527 -32.5484 0 0 -19.3277 PRESSURE: 3798200 -11040.2 -296.94 -348.291 -296.94 -11259.3 57.6683 -335.685 45.1404 -12568.4 GPRESSURE: 3798200 1325.17 -121.668 27.0566 -300.113 932.762 80.5594 -78.1672 284.412 -514.995 PRESSAVG: 3798200 797.401 -126.321 -41.2448 -126.321 473.972 17.565 -30.0993 -2.16059 -1260.14 GPRESSAVG: 3798200 797.797 -127.524 -49.1785 -129.418 485.728 20.3388 -15.4736 -14.1779 -1267.15 ENERGY: 3798200 6279.8023 12219.3312 5078.3865 257.5245 -113768.9275 1491.4525 2.3978 0.0000 35348.4134 -53091.6192 309.7008 -88440.0327 -52909.2643 309.1670 -11622.6035 580.9792 453555.5850 3.7447 5.4599 SMD 3798300 -10.3871 -7.15596 -32.5224 0 0 -28.6805 PRESSURE: 3798300 -11908 -187.95 -94.0416 -187.95 -11721.8 559.925 -82.5397 542.015 -13349.6 GPRESSURE: 3798300 669.089 -48.6066 -79.4123 -64.0016 531.12 285.824 -10.7321 281.989 -1140.71 PRESSAVG: 3798300 680.557 -10.603 -14.7619 -10.603 522.608 35.2949 -2.84723 19.9768 -1237.2 GPRESSAVG: 3798300 681.303 -17.9246 -14.0295 -11.0238 510.376 23.3699 -6.17341 22.3576 -1232.96 ENERGY: 3798300 6461.4751 12133.6374 5054.8365 233.9088 -113229.1522 985.2858 1.8919 0.0000 35252.7885 -53105.3283 308.8630 -88358.1168 -52923.4926 308.7944 -12326.4895 19.8340 455017.2307 -11.3438 -13.7613 SMD 3798400 -10.2649 -7.03568 -32.4153 0 0 -66.2425 PRESSURE: 3798400 -11435.6 100.985 72.7457 100.985 -12122 51.4302 84.7878 35.1563 -14282.5 GPRESSURE: 3798400 994.559 94.7572 65.6648 -92.9938 184.225 24.4589 163.347 -177.856 -1850.66 PRESSAVG: 3798400 784.016 -56.2692 -29.1178 -56.2692 542.883 128.235 -15.727 113.058 -1368.22 GPRESSAVG: 3798400 788.925 -46.4054 -23.3162 -60.1613 541.574 141.89 -9.7095 112.198 -1365.24 ENERGY: 3798400 6415.7907 12288.8667 5120.8197 256.9397 -113628.5523 1124.1897 2.3750 0.0000 35260.8698 -53158.7009 308.9338 -88419.5708 -52972.9678 309.2281 -12613.3783 -223.9602 454336.6612 -13.7750 -11.5819 SMD 3798500 -10.6012 -7.05687 -32.5266 0 0 -27.9339 PRESSURE: 3798500 -11647 59.4944 189.179 59.4944 -11742.1 -521.26 202.362 -536.542 -13635.8 GPRESSURE: 3798500 651.11 -80.4114 300.813 58.3503 390.579 -374.945 286.107 -364.287 -1319.01 PRESSAVG: 3798500 730.17 -15.6646 34.1936 -15.6646 455.329 24.438 47.8074 10.7405 -1114.53 GPRESSAVG: 3798500 720.772 -16.6644 38.377 -7.05885 461.869 17.3394 37.666 19.6123 -1120.01 ENERGY: 3798500 6287.3772 12256.2540 5096.1022 255.5936 -113302.1779 1017.5796 3.2549 0.0000 35166.7617 -53219.2546 308.1093 -88386.0162 -53028.7461 308.6405 -12341.6469 -92.4387 454608.5118 23.6577 20.8778 SMD 3798600 -10.4548 -7.33815 -33.0293 0 -0 146.369 PRESSURE: 3798600 -11701 -23.9108 -591.977 -23.9108 -12047.4 -179.975 -577.614 -204.174 -13693.4 GPRESSURE: 3798600 892.898 -182.574 -435.718 -4.22455 342.714 -160.405 -93.1785 -185.607 -1250.11 PRESSAVG: 3798600 684.452 -29.1411 -64.4529 -29.1411 422.879 16.34 -50.5756 -3.9542 -1181.36 GPRESSAVG: 3798600 688.916 -32.2391 -62.886 -31.1573 410.087 28.5538 -47.5908 -4.61334 -1178.38 ENERGY: 3798600 6362.5925 12270.0179 5052.1588 259.0214 -113373.7633 1048.6167 4.1049 0.0000 35224.8516 -53152.3995 308.6182 -88377.2510 -52967.0753 308.7662 -12480.5940 -4.8324 454734.3050 -24.6771 -26.4603 SMD 3798700 -10.213 -7.5706 -33.0724 0 -0 160.97 PRESSURE: 3798700 -11445.2 76.56 48.6638 76.56 -11287.9 -1.20933 60.4233 -23.9748 -12961.5 GPRESSURE: 3798700 760.906 60.3431 102.518 -29.5166 746.004 33.0129 78.5 -264.374 -805.616 PRESSAVG: 3798700 675.235 -20.1968 -11.055 -20.1968 349.609 71.6707 2.81644 45.6629 -998.151 GPRESSAVG: 3798700 669.354 -23.7339 -6.70185 -24.9204 359.335 68.929 3.00304 35.4033 -1012.14 ENERGY: 3798700 6490.9796 12295.1298 5059.7108 246.9700 -113558.5726 1301.4871 3.4780 0.0000 35111.8605 -53048.9568 307.6283 -88160.8172 -52866.1680 308.5696 -11898.2329 233.7649 455080.9842 8.8978 5.5151 SMD 3798800 -10.2228 -7.53063 -33.1072 0 -0 172.718 PRESSURE: 3798800 -11290.7 87.2408 1.41439 87.2408 -11686.7 -120.043 15.1534 -135.431 -13584.5 GPRESSURE: 3798800 804.453 -96.999 31.2156 54.5383 479.844 191.858 217.667 -56.3022 -1242.83 PRESSAVG: 3798800 679.259 -66.0755 32.4267 -66.0755 363.651 49.8106 45.4001 31.8286 -1023.84 GPRESSAVG: 3798800 680.467 -60.6244 23.6736 -55.2307 361.511 45.4201 37.1472 38.5828 -1015.21 ENERGY: 3798800 6390.0275 12219.2999 5078.5356 264.4970 -113501.1007 1296.2371 3.4285 0.0000 35237.2689 -53011.8062 308.7270 -88249.0751 -52826.3635 309.0953 -12187.3242 13.8219 455159.9747 6.3560 8.9244 SMD 3798900 -9.90429 -7.06455 -32.9986 0 -0 134.653 PRESSURE: 3798900 -11413.1 240.412 147.499 240.412 -11327.1 -157.098 166.015 -168.526 -13251.5 GPRESSURE: 3798900 1071.82 93.8536 90.171 -13.7595 815.582 -97.6282 198.923 -134.652 -988.071 PRESSAVG: 3798900 678.385 -21.4089 30.6939 -21.4089 483.303 65.8992 46.4401 55.8226 -1144.25 GPRESSAVG: 3798900 677.451 -31.501 25.9747 -19.5362 484.607 57.0169 50.7546 52.1919 -1141.93 ENERGY: 3798900 6382.4655 12384.2455 5036.1994 249.8163 -113389.4743 1193.5943 4.5241 0.0000 35232.6476 -52905.9817 308.6865 -88138.6293 -52723.6621 309.3925 -11997.2218 299.7775 454772.6046 5.8140 6.7095 SMD 3799000 -9.79026 -7.08127 -32.777 0 -0 57.3284 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3799000 -11500 -29.4733 -40.7489 -29.4733 -11853.5 -26.2795 -21.4805 -35.1974 -13343.2 GPRESSURE: 3799000 560.198 -104.323 -13.9986 44.6113 258.5 -55.5335 147.631 -103.284 -1210.17 PRESSAVG: 3799000 744.805 -68.4353 70.3942 -68.4353 461.917 108.01 89.9094 101.079 -1157.11 GPRESSAVG: 3799000 746.61 -66.1962 69.4352 -73.402 462.125 108.108 93.5072 102.762 -1161 TIMING: 3799000 CPU: 726.474, 0.023493/step Wall: 726.474, 0.023493/step, 1.31169 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3799000 6365.5575 12306.5462 5065.8577 248.4930 -113294.1823 1086.0436 2.5471 0.0000 35404.7817 -52814.3555 310.1947 -88219.1372 -52627.0851 309.9584 -12232.2409 -130.4921 456211.8147 16.5357 15.9101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3799000 WRITING COORDINATES TO DCD FILE AT STEP 3799000 WRITING COORDINATES TO RESTART FILE AT STEP 3799000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3799000 FINISHED WRITING RESTART VELOCITIES SMD 3799100 -9.72162 -7.34589 -32.9375 0 -0 112.731 PRESSURE: 3799100 -11524 -268.222 109.984 -268.222 -11455.2 142.376 120.345 127.852 -13569.5 GPRESSURE: 3799100 428.642 111.306 58.2099 -291.068 189.82 -8.1062 250.038 49.9985 -1456.84 PRESSAVG: 3799100 680.375 -26.7472 37.6417 -26.7472 578.614 1.55808 54.3445 -11.8634 -1254.69 GPRESSAVG: 3799100 683.864 -22.5552 43.5641 -24.5109 580.947 13.4772 56.4989 -7.61221 -1255.27 ENERGY: 3799100 6416.2881 12288.0963 5013.6062 261.6106 -113170.3027 995.2473 2.4554 0.0000 35449.1860 -52743.8130 310.5837 -88192.9989 -52555.9860 310.7497 -12182.9060 -279.4583 455558.8417 1.4323 3.1804 SMD 3799200 -10.0127 -7.02551 -32.9273 0 -0 108.846 PRESSURE: 3799200 -11512.7 -67.2834 40.7802 -67.2834 -11368.1 97.0314 50.065 77.1701 -13120.8 GPRESSURE: 3799200 917.108 104.771 22.6924 97.9765 870.781 -27.8471 -40.3186 30.4151 -1028.95 PRESSAVG: 3799200 710.138 -0.412761 1.44028 -0.412761 466.931 35.7907 12.198 18.6361 -1204.34 GPRESSAVG: 3799200 710.994 4.14358 -6.45869 -6.14249 467.043 29.2133 0.512013 18.1267 -1197.2 ENERGY: 3799200 6406.1866 12243.8548 5043.7127 256.2030 -113379.1237 1166.4433 3.5180 0.0000 35389.3650 -52869.8402 310.0596 -88259.2053 -52681.6314 310.3166 -12000.5489 252.9809 454932.6688 -9.0891 -6.3878 SMD 3799300 -9.85841 -7.20448 -32.7744 0 -0 55.3628 PRESSURE: 3799300 -11782.8 241.009 -122.425 241.009 -11719 274.109 -110.636 255.165 -13406.1 GPRESSURE: 3799300 993.616 158.213 -94.1322 132.639 493.628 319.782 -218.231 72.0064 -1163.42 PRESSAVG: 3799300 702.89 -74.2225 -37.0988 -74.2225 470.726 -10.0181 -29.4012 -29.3608 -1142.13 GPRESSAVG: 3799300 710.203 -82.2342 -20.7844 -78.7635 468.829 -15.5924 -20.9898 -25.5627 -1149.29 ENERGY: 3799300 6457.1509 12408.0055 5000.6120 247.8522 -113112.4555 1139.3327 2.4522 0.0000 34946.8374 -52910.2126 306.1825 -87857.0500 -52728.4016 309.9671 -12302.6571 107.9413 455595.0902 10.4961 9.9129 SMD 3799400 -10.13 -6.8467 -32.5615 0 0 -18.9401 PRESSURE: 3799400 -12006.8 -201.397 -166.092 -201.397 -11831 -73.2733 -142.083 -80.5414 -13461.5 GPRESSURE: 3799400 528.858 -76.6573 -150.609 8.73093 362.948 -10.6285 43.9267 -44.3691 -1197.11 PRESSAVG: 3799400 783.713 8.47033 -77.7105 8.47033 488.194 100.814 -57.7453 85.6009 -1246.54 GPRESSAVG: 3799400 773.271 7.72013 -80.709 8.44564 485.934 106.827 -58.8197 77.7334 -1247.09 ENERGY: 3799400 6496.9102 12244.6723 5009.9335 239.0855 -113293.8875 1174.7091 2.7190 0.0000 35164.7765 -52961.0813 308.0919 -88125.8578 -52782.8388 308.9889 -12433.0733 -101.7666 456038.6039 8.4553 4.0378 SMD 3799500 -10.4594 -7.0036 -32.8615 0 -0 84.9209 PRESSURE: 3799500 -11377.7 -104.332 -208.077 -104.332 -11488.7 236.943 -190.983 230.111 -13155.2 GPRESSURE: 3799500 838.893 -161.971 -141.791 -144.391 624.313 237.816 -265.926 184.238 -923.41 PRESSAVG: 3799500 716.516 -70.972 -54.3032 -70.972 514.242 34.3901 -34.8626 25.9374 -1227.76 GPRESSAVG: 3799500 712.345 -59.491 -58.8247 -68.1346 519.135 30.5863 -43.2134 24.8412 -1230.57 ENERGY: 3799500 6272.5273 12219.4292 5035.0914 242.4251 -113503.0369 1236.4653 1.4019 0.0000 35531.6976 -52963.9991 311.3066 -88495.6967 -52770.5835 308.6428 -12007.1942 179.9320 456048.4679 1.0003 0.3027 SMD 3799600 -10.2568 -7.53123 -32.6201 0 -0 0.742016 PRESSURE: 3799600 -11105.5 38.9808 384.692 38.9808 -11579.5 271.982 400.684 263.103 -13685.4 GPRESSURE: 3799600 744.081 -162.916 307.049 -3.23189 263.643 174.12 333.979 226.591 -1433.51 PRESSAVG: 3799600 762.734 -15.2141 93.3003 -15.2141 486.704 161.817 109.696 154.326 -1184.29 GPRESSAVG: 3799600 762.106 -19.5221 90.3392 -17.1793 480.844 162.367 120.85 162.159 -1170.91 ENERGY: 3799600 6426.0469 12211.6187 5061.2479 246.2432 -113203.0839 1060.3824 1.8499 0.0000 35358.2769 -52837.4180 309.7872 -88195.6950 -52644.6013 309.5649 -12123.4567 -141.9301 455704.8235 21.7162 24.0127 SMD 3799700 -9.73721 -7.45442 -32.9112 0 -0 101.519 PRESSURE: 3799700 -11097.5 75.9639 -174.68 75.9639 -11783.4 240.724 -152.807 230.982 -13180.4 GPRESSURE: 3799700 897.263 106.112 -107.236 98.898 137.206 182.676 18.8364 30.077 -1172.23 PRESSAVG: 3799700 703.381 33.6114 65.4816 33.6114 460.996 98.1754 83.4574 86.0373 -1204.93 GPRESSAVG: 3799700 705.337 34.2238 67.6365 40.7516 465.034 100.482 86.8464 72.0974 -1207.39 ENERGY: 3799700 6349.5642 12153.4160 5059.1698 263.6816 -113462.5680 1172.4993 2.9730 0.0000 35692.3563 -52768.9080 312.7142 -88461.2643 -52581.0036 310.1019 -12020.4405 -45.9190 455849.8341 -13.5167 -12.3395 SMD 3799800 -9.50767 -7.52052 -32.6077 0 0 -4.28325 PRESSURE: 3799800 -10974.5 -20.806 205.399 -20.806 -11896.4 219.34 228.279 214.42 -13418.6 GPRESSURE: 3799800 1095.98 31.0921 57.684 81.2349 291.685 95.8738 126.096 314.27 -1142 PRESSAVG: 3799800 729.524 -13.0115 29.6861 -13.0115 408.338 176.449 52.4012 168.41 -1208.74 GPRESSAVG: 3799800 725.22 -15.0846 32.8286 -15.0222 409.135 174.608 41.6643 172.845 -1213.06 ENERGY: 3799800 6324.2330 12358.7945 5019.7545 227.2152 -113633.5835 1316.7061 3.1896 0.0000 35615.0571 -52768.6336 312.0370 -88383.6907 -52582.7325 311.0974 -12096.4843 81.8887 455416.5717 -23.6253 -26.2349 SMD 3799900 -9.61049 -8.21528 -32.5541 0 0 -23.2257 PRESSURE: 3799900 -11440.9 -175.775 78.8625 -175.775 -11400.8 328.52 100.848 324.013 -13260.4 GPRESSURE: 3799900 837.801 8.02824 189.67 -94.7747 773.473 192.974 44.3173 67.4849 -1064.12 PRESSAVG: 3799900 743.645 -87.8512 112.853 -87.8512 451.347 146.747 134.673 141.277 -1213.53 GPRESSAVG: 3799900 747.807 -94.8999 110.527 -84.4909 445.967 155.869 137.501 142.556 -1207.16 ENERGY: 3799900 6325.6978 12343.2837 5078.3986 267.9030 -113430.9213 1237.0104 3.2780 0.0000 35421.2400 -52754.1098 310.3389 -88175.3498 -52563.9774 310.8200 -12034.0169 182.3855 455342.3800 -6.1784 -4.4617 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3800000 -9.60398 -7.7729 -32.6875 0 -0 22.7675 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3800000 -11153.7 -184.874 143.729 -184.874 -11723.1 207.667 156.238 200.132 -12709.7 GPRESSURE: 3800000 1029.69 -131.732 171.984 -187.69 493.344 -7.84415 136.17 -0.694932 -770.165 PRESSAVG: 3800000 691.743 -86.2981 40.0949 -86.2981 469.597 134.588 55.8037 131.924 -1129.56 GPRESSAVG: 3800000 691.96 -70.0229 30.978 -91.3744 473.083 121.326 65.383 124.37 -1138.39 TIMING: 3800000 CPU: 749.974, 0.0235001/step Wall: 749.974, 0.0235001/step, 1.30556 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800000 6379.4221 12311.3077 5082.6935 238.8619 -113543.0610 1461.5278 1.8202 0.0000 35265.5760 -52801.8519 308.9750 -88067.4278 -52619.1885 309.9772 -11862.1661 250.9545 455833.1657 10.5939 8.8830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 WRITING COORDINATES TO DCD FILE AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES SMD 3800100 -9.49185 -7.52794 -32.722 -0 -0 34.3786 PRESSURE: 3800100 -11473.8 311.233 164.574 311.233 -11953.3 64.7773 183.025 48.9418 -13648.3 GPRESSURE: 3800100 674.428 110.667 120.58 237.396 531.393 -147.27 93.028 58.4448 -1237.66 PRESSAVG: 3800100 707.985 -45.4383 14.5287 -45.4383 492.052 98.2464 33.633 86.5321 -1201.36 GPRESSAVG: 3800100 716.856 -43.9164 30.3439 -53.4675 488.547 100.563 14.3645 92.5378 -1200.62 ENERGY: 3800100 6430.0940 12216.7526 5020.2684 247.9938 -113425.8794 1333.7482 3.3039 0.0000 35372.9401 -52800.7784 309.9157 -88173.7185 -52612.9016 310.6047 -12358.4592 -10.6127 455776.4702 -0.4427 1.5943 SMD 3800200 -9.83667 -7.97051 -32.9953 0 -0 128.977 PRESSURE: 3800200 -11559.9 141.314 -244.472 141.314 -12192.2 308.234 -218.369 289.392 -13954.6 GPRESSURE: 3800200 526.737 118.136 -59.1846 256.835 149.209 96.0652 -139.402 185.713 -1507.51 PRESSAVG: 3800200 732.33 43.4443 18.6077 43.4443 461.767 23.1148 41.9245 7.73201 -1199.88 GPRESSAVG: 3800200 720.687 32.7882 21.8693 50.8985 468.081 28.8957 46.0975 16.0106 -1202.13 ENERGY: 3800200 6489.9337 12264.0829 5030.8474 240.2701 -113305.6693 1231.8427 5.0869 0.0000 35270.4396 -52773.1659 309.0177 -88043.6056 -52593.3643 310.5004 -12568.9148 -277.1888 457041.8490 -1.9265 -4.4544 LDB: ============= START OF LOAD BALANCING ============== 762.915 LDB: ============== END OF LOAD BALANCING =============== 762.915 SMD 3800300 -9.75507 -7.60486 -32.3941 0 0 -80.2275 PRESSURE: 3800300 -11383.1 110.348 145.831 110.348 -11435.8 272.321 166.393 257.873 -12975.1 GPRESSURE: 3800300 684.46 33.3266 -5.23165 -90.0653 578.319 -35.7379 1.311 188.926 -977.035 PRESSAVG: 3800300 711.47 64.8412 -52.9561 64.8412 397.363 60.8461 -30.0039 42.8729 -1036.11 GPRESSAVG: 3800300 713.678 75.1355 -61.1631 60.688 390.671 62.6721 -24.921 36.3117 -1030.31 ENERGY: 3800300 6431.7730 12259.1683 5006.2850 257.7987 -113472.5370 1262.1813 4.6226 0.0000 35443.4031 -52807.3049 310.5331 -88250.7081 -52620.3005 311.2603 -11931.3307 95.2478 455767.5489 24.2402 24.6809 LDB: ============= START OF LOAD BALANCING ============== 765.27 LDB: TIME 765.271 LOAD: AVG 1.61902 MAX 1.70085 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33423 LDB: TIME 765.271 LOAD: AVG 1.61902 MAX 1.69442 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33423 LDB: ============== END OF LOAD BALANCING =============== 765.273 SMD 3800400 -9.58445 -6.96544 -32.3745 0 0 -87.3677 PRESSURE: 3800400 -11825.2 8.90283 190.571 8.90283 -11709.9 430.729 207.435 426.854 -13452.2 GPRESSURE: 3800400 499.779 -215.993 13.2772 -147.013 328.523 302.792 76.6437 334.461 -1480.09 PRESSAVG: 3800400 658.674 -99.9278 12.4327 -99.9278 378.367 106.042 31.5096 97.9287 -1027.57 GPRESSAVG: 3800400 668.438 -112.946 16.8889 -90.694 381.372 111.146 26.4937 101.318 -1031.27 ENERGY: 3800400 6421.3157 12168.5209 5056.6357 264.8535 -113196.5788 1015.1352 2.8087 0.0000 35372.2048 -52895.1042 309.9093 -88267.3090 -52710.8601 310.3663 -12329.1090 -217.2636 456604.2295 3.1562 6.1807 SMD 3800500 -9.6495 -6.93401 -32.4376 0 0 -65.7807 PRESSURE: 3800500 -11156.9 31.7829 353.515 31.7829 -11675.3 260.014 366.108 264.786 -13395.1 GPRESSURE: 3800500 892.996 -5.05539 179.989 -115.982 475.131 37.5073 124.326 -24.0925 -1160.21 PRESSAVG: 3800500 629.637 -15.5366 85.0918 -15.5366 323.901 99.2014 98.9103 100.59 -955.778 GPRESSAVG: 3800500 626.298 -13.4799 76.8564 -17.98 336.073 93.6191 103.919 101.182 -960.603 ENERGY: 3800500 6473.4711 12250.5173 5069.4304 247.9912 -113629.4104 1312.9226 2.1129 0.0000 35332.9679 -52939.9970 309.5655 -88272.9648 -52752.1056 310.0627 -12075.7874 69.3048 455816.9905 -0.7466 0.5892 SMD 3800600 -10.0787 -7.09785 -32.4207 0 0 -72.0144 PRESSURE: 3800600 -12316.4 -2.72974 300.12 -2.72974 -11382.2 157.554 317.209 151.187 -13168.5 GPRESSURE: 3800600 313.408 -97.6887 226.26 -168.192 435.785 113.221 83.5919 197.803 -1040.55 PRESSAVG: 3800600 728.795 -112.024 147.368 -112.024 404.745 191.442 164.199 191.76 -1149.67 GPRESSAVG: 3800600 726.533 -110.46 148.911 -114.698 395.138 182.574 165.37 184.162 -1151.55 ENERGY: 3800600 6297.7534 12407.1282 5055.8849 225.2688 -113343.4869 1156.6465 2.5816 0.0000 35305.9665 -52892.2569 309.3289 -88198.2234 -52700.7124 310.3887 -12289.0252 -97.1176 456406.2187 -5.3749 -9.9593 SMD 3800700 -9.46706 -6.91541 -32.5747 0 0 -18.8533 PRESSURE: 3800700 -12108.4 -85.0388 69.6595 -85.0388 -11840.2 439.176 89.7091 430.198 -13804.6 GPRESSURE: 3800700 714.98 -131.438 -26.8102 -204.204 363.236 237.966 -12.2203 302.907 -1443.74 PRESSAVG: 3800700 649.299 -68.7696 116.989 -68.7696 407.486 144.509 135.328 135.563 -1032.32 GPRESSAVG: 3800700 651.542 -72.5196 113.244 -67.5752 409.407 155.29 146.085 135.616 -1032.3 ENERGY: 3800700 6471.8503 12257.6491 5012.8021 248.4684 -113591.6468 1283.5292 2.9697 0.0000 35479.0393 -52835.3387 310.8453 -88314.3780 -52644.1829 311.1792 -12584.3950 -121.8401 456740.9260 8.1542 9.5494 SMD 3800800 -9.09624 -7.2053 -32.648 -0 -0 6.24165 PRESSURE: 3800800 -11469.2 -317.226 568.358 -317.226 -11735.6 334.083 586.386 330.634 -13106.4 GPRESSURE: 3800800 822.236 -329.063 136.434 -264.998 556.275 18.1118 216.646 -63.4379 -1201.92 PRESSAVG: 3800800 808.35 -116.621 211.219 -116.621 428.18 83.0887 227.938 76.1359 -1153.08 GPRESSAVG: 3800800 805.86 -113.706 216.883 -133.965 429.064 71.3201 223.956 79.9096 -1153.07 ENERGY: 3800800 6475.1528 12266.0666 5033.4482 238.4910 -113707.4136 1441.1306 1.9321 0.0000 35402.4438 -52848.7487 310.1742 -88251.1924 -52664.0664 310.6467 -12103.7346 58.8638 456590.2138 27.8172 27.2838 SMD 3800900 -9.14923 -7.70692 -32.3939 0 0 -82.3781 PRESSURE: 3800900 -11570.7 -229.047 305.978 -229.047 -12282.3 142.993 320.464 141.803 -13345 GPRESSURE: 3800900 825.093 -279.774 52.7548 -291.421 39.0076 175.982 -5.6153 51.8703 -1094.88 PRESSAVG: 3800900 758.56 -122.962 106.797 -122.962 280.334 115.412 124.296 115.326 -1129.7 GPRESSAVG: 3800900 748.354 -117.683 104.765 -100.45 279.341 123.785 111.358 103.695 -1122.81 ENERGY: 3800900 6382.9413 12170.7551 5037.3556 284.0242 -113415.2261 1250.8502 0.8692 0.0000 35324.7784 -52963.6522 309.4937 -88288.4306 -52775.8099 310.2692 -12399.3104 -76.9269 457158.0023 -30.2686 -31.7063 SMD 3801000 -9.83146 -7.37092 -32.494 0 0 -47.9291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3801000 -10754.8 225.38 40.7512 225.38 -11354.1 12.1433 53.5572 16.8266 -12969.7 GPRESSURE: 3801000 1275.36 -0.364954 -152.397 35.0022 684.654 -59.0927 -108.531 93.1646 -819.768 PRESSAVG: 3801000 729.878 -115.154 160.223 -115.154 321.92 -14.6585 173.622 -15.9113 -1066.34 GPRESSAVG: 3801000 735.63 -118.337 156.935 -120.808 320.68 -18.6831 177.121 -5.66298 -1066.53 TIMING: 3801000 CPU: 773.539, 0.0235648/step Wall: 773.539, 0.0235648/step, 1.30261 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3801000 6365.9890 12331.5422 5020.3910 246.7061 -113647.3014 1442.8889 0.8679 0.0000 35245.8538 -52993.0626 308.8022 -88238.9164 -52809.7735 309.1317 -11692.8879 380.0826 457634.1095 -4.8488 -3.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3801000 WRITING COORDINATES TO DCD FILE AT STEP 3801000 WRITING COORDINATES TO RESTART FILE AT STEP 3801000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3801000 FINISHED WRITING RESTART VELOCITIES SMD 3801100 -10.3793 -7.41429 -32.4513 0 0 -63.1372 PRESSURE: 3801100 -11483.6 -183.651 183.837 -183.651 -11461.7 177.86 201.417 180.977 -13398.6 GPRESSURE: 3801100 632.183 -148.146 80.0117 66.8323 422.43 152.534 22.9357 155.033 -1282.19 PRESSAVG: 3801100 679.035 -123.749 102.839 -123.749 313.803 36.4123 117.889 41.6351 -996.587 GPRESSAVG: 3801100 683.204 -123.714 107.773 -118.307 318.212 31.7157 125.09 37.8518 -996.441 ENERGY: 3801100 6353.5227 12288.7419 5029.5707 247.4763 -113878.5645 1534.2122 1.6676 0.0000 35330.1731 -53093.2001 309.5410 -88423.3733 -52907.6090 309.4843 -12114.6269 -75.8603 456771.2894 -1.2499 1.6585 SMD 3801200 -10.3171 -7.38847 -32.1714 0 0 -160.713 PRESSURE: 3801200 -11846.9 221.117 376.046 221.117 -11755.5 171.424 401.381 166.813 -13627.4 GPRESSURE: 3801200 616.72 203.356 332.897 241.644 150.982 -55.9463 378.817 72.4606 -1444.14 PRESSAVG: 3801200 665.884 -89.8256 71.2478 -89.8256 343.57 62.5465 94.3212 61.8992 -987.059 GPRESSAVG: 3801200 675.952 -89.7825 67.503 -97.611 336.721 63.448 99.8068 60.7286 -985.594 ENERGY: 3801200 6386.5800 12243.0001 5089.3203 266.2538 -113308.3626 1274.8611 2.3962 0.0000 34890.1809 -53155.7702 305.6861 -88045.9511 -52971.4120 308.8630 -12409.9293 -225.4784 457747.1232 7.4648 9.0266 SMD 3801300 -10.5568 -7.72285 -32.4272 0 0 -72.1821 PRESSURE: 3801300 -12024.5 -170.318 -58.4758 -170.318 -11721.6 -39.2334 -27.8451 -46.7931 -13239 GPRESSURE: 3801300 423.166 72.8518 -52.0858 55.9712 591.541 32.4625 99.9605 -42.4447 -1100.02 PRESSAVG: 3801300 751.832 -165.15 111.058 -165.15 383.061 38.3322 136.654 31.6377 -1004.63 GPRESSAVG: 3801300 743.587 -174.156 112.316 -158.471 379.096 43.4963 123.21 41.6977 -1006.48 ENERGY: 3801300 6282.1434 12257.9982 5060.6090 243.6339 -113433.8783 1127.8697 4.0560 0.0000 35276.7905 -53180.7774 309.0733 -88457.5680 -52990.1381 308.3268 -12328.3667 -28.4388 457508.7305 43.4199 38.7351 SMD 3801400 -10.4524 -7.84198 -32.8036 0 -0 58.2153 PRESSURE: 3801400 -11385.2 -258.139 -456.704 -258.139 -12212.1 134.894 -433.712 132.154 -12788.4 GPRESSURE: 3801400 1039.52 -216.535 -245.574 -176.066 164.544 186.251 -394.965 24.7123 -681.136 PRESSAVG: 3801400 710.377 -98.5252 -98.8836 -98.5252 337.417 94.344 -71.6275 88.9796 -1122.33 GPRESSAVG: 3801400 703.994 -88.8076 -99.5697 -105.286 340.282 100.146 -63.791 79.2736 -1123.15 ENERGY: 3801400 6338.0859 12088.1152 5046.6363 252.2453 -113431.3129 1345.8720 4.2191 0.0000 35173.1610 -53182.9781 308.1654 -88356.1391 -53004.0624 308.5101 -12128.5820 174.3109 457212.9270 -24.8437 -26.2918 SMD 3801500 -9.80639 -7.78409 -32.7799 0 -0 49.6442 PRESSURE: 3801500 -12000.6 -180.13 81.586 -180.13 -12311.6 57.0828 97.1515 52.6984 -13566.4 GPRESSURE: 3801500 730.84 -78.3253 57.9186 -323.396 104.386 96.4091 44.3738 164.883 -1328.43 PRESSAVG: 3801500 846.119 -75.2507 -34.821 -75.2507 322.641 48.5155 -14.7549 42.9649 -1068.01 GPRESSAVG: 3801500 848.065 -89.3777 -25.3759 -68.3429 322.849 44.0876 -20.9244 40.2117 -1062.62 ENERGY: 3801500 6488.2586 12322.7702 4991.9013 248.2828 -113961.0223 1511.0961 2.7306 0.0000 35228.1103 -53167.8724 308.6468 -88395.9826 -52979.3757 309.1082 -12626.2200 -164.4026 456743.7089 33.5833 36.0969 SMD 3801600 -9.08224 -7.7663 -32.8387 -0 -0 69.7321 PRESSURE: 3801600 -11453.4 -233.233 120.408 -233.233 -12034.7 -329.54 138.017 -337.158 -13118 GPRESSURE: 3801600 782.384 -148.376 130.257 -67.7648 226.005 -253.042 -130.985 -12.9117 -940.581 PRESSAVG: 3801600 762.503 -59.1517 42.9976 -59.1517 292.737 -16.7903 59.7818 -23.2748 -1038.13 GPRESSAVG: 3801600 757.986 -47.0904 40.8876 -58.933 297.731 -5.59673 53.0084 -20.8928 -1040.98 ENERGY: 3801600 6403.0399 12060.2433 5046.8627 251.8690 -113336.1474 1256.2194 1.8077 0.0000 35082.0908 -53234.0147 307.3675 -88316.1055 -53047.6393 308.0851 -12202.0431 22.6029 457234.9594 5.7024 4.9119 SMD 3801700 -9.04087 -7.77192 -32.9873 -0 -0 120.981 PRESSURE: 3801700 -11034.6 -28.9868 -364.98 -28.9868 -11080.3 156.356 -351.838 151.634 -12518.9 GPRESSURE: 3801700 1021.51 -37.9059 -156.98 90.3212 828.621 161.845 -334.486 61.3876 -365.186 PRESSAVG: 3801700 709.977 -25.5293 -64.6099 -25.5293 331.2 22.9862 -48.678 16.8916 -1123.44 GPRESSAVG: 3801700 716.129 -13.2466 -72.7322 -28.639 333.665 11.303 -30.0157 17.3648 -1127.15 ENERGY: 3801700 6291.9751 12165.0875 5058.6193 274.2192 -113755.6836 1548.0274 1.0471 0.0000 35221.7222 -53194.9859 308.5908 -88416.7080 -53002.6512 308.0826 -11544.6076 494.9803 456374.6853 -27.4214 -25.7852 SMD 3801800 -8.85355 -7.49915 -33.3074 -0 -0 231.859 PRESSURE: 3801800 -11457 143.736 -128.587 143.736 -11691.2 -175.885 -119.836 -193.351 -13350.2 GPRESSURE: 3801800 354.96 160.873 38.0403 54.1837 223.783 -242.111 -34.8618 -73.1272 -1204.99 PRESSAVG: 3801800 818.914 -158.145 -24.1246 -158.145 332.08 36.7299 -14.3006 26.4809 -1167.96 GPRESSAVG: 3801800 820.578 -166.513 -18.7912 -163.429 314.4 33.6892 -15.639 35.8606 -1164.82 ENERGY: 3801800 6386.1839 12345.2136 5037.1945 242.5474 -113546.8727 1241.4714 1.2436 0.0000 35060.8771 -53232.1412 307.1816 -88293.0183 -53041.6542 307.7734 -12166.1311 -208.7497 457377.8607 -5.6554 -9.9460 SMD 3801900 -9.01034 -7.53715 -32.8778 -0 -0 82.2685 PRESSURE: 3801900 -11451 -258.514 -69.3746 -258.514 -12091.5 25.341 -57.3667 9.30531 -12869.6 GPRESSURE: 3801900 771.288 -251.924 -4.38705 -146.224 199.962 41.1002 -26.3421 107.035 -659.952 PRESSAVG: 3801900 905.848 -62.6379 -13.6901 -62.6379 296.939 -21.2837 -3.05674 -38.9622 -1155.05 GPRESSAVG: 3801900 906.124 -56.4948 -18.228 -61.8844 312.714 -19.6652 -5.73594 -43.5132 -1158.48 ENERGY: 3801900 6425.6828 12147.0862 4994.1668 244.4602 -113639.2312 1420.3703 1.8507 0.0000 35163.6572 -53241.9570 308.0821 -88405.6142 -53061.9859 308.5955 -12137.3717 103.7662 457239.7273 15.9117 20.1204 SMD 3802000 -9.37749 -7.40109 -32.4409 0 0 -69.8707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3802000 -11571.6 -61.7441 -166.184 -61.7441 -12257.7 222.732 -150.069 216.15 -13737.8 GPRESSURE: 3802000 526.987 297.902 13.0178 212.834 -20.9573 376.372 -56.6295 312.528 -1594.51 PRESSAVG: 3802000 747.717 -97.3252 74.2941 -97.3252 379.678 153.951 90.5722 141.043 -1097.46 GPRESSAVG: 3802000 749.54 -103.41 85.1108 -91.2418 382.105 160.225 87.9846 144.527 -1105.51 TIMING: 3802000 CPU: 797.003, 0.0234637/step Wall: 797.003, 0.0234637/step, 1.2905 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3802000 6382.9154 12172.5686 5051.5670 255.5000 -113726.2097 1410.6263 2.8954 0.0000 35235.0225 -53215.1145 308.7074 -88450.1370 -53027.0996 309.0121 -12522.3320 -362.8266 456937.6017 9.9780 8.7113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3802000 WRITING COORDINATES TO DCD FILE AT STEP 3802000 WRITING COORDINATES TO RESTART FILE AT STEP 3802000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3802000 FINISHED WRITING RESTART VELOCITIES SMD 3802100 -9.83798 -7.06093 -32.4143 0 0 -79.4487 PRESSURE: 3802100 -10850.1 -159.939 50.4429 -159.939 -11647.9 125.429 68.441 109.27 -13608 GPRESSURE: 3802100 1304.46 -2.92398 1.11224 -190.905 494.625 331.284 201.498 185.641 -1407.46 PRESSAVG: 3802100 827.093 -172.276 51.8168 -172.276 396.729 82.2169 67.9291 70.2014 -1168.85 GPRESSAVG: 3802100 818.897 -180.752 33.5858 -167.298 390.942 75.7245 80.8841 70.0824 -1156.85 ENERGY: 3802100 6424.5405 12259.9867 4975.3592 245.4692 -113423.4443 1317.1890 2.7440 0.0000 35021.3572 -53176.7985 306.8354 -88198.1557 -52993.7084 307.9166 -12035.3119 130.5403 456626.8949 18.3254 17.6637 SMD 3802200 -10.4211 -6.70145 -32.8699 0 -0 78.4674 PRESSURE: 3802200 -11515.2 -291.875 -167.39 -291.875 -11714.7 413.274 -155.08 389.489 -13746.9 GPRESSURE: 3802200 821.957 -103.603 22.5612 -127.351 601.13 378.3 -79.3655 124.661 -1521.58 PRESSAVG: 3802200 825.171 -101.264 -113.504 -101.264 333.776 46.2409 -96.1889 25.3182 -1202.04 GPRESSAVG: 3802200 824.794 -106.992 -109.728 -104.023 335.792 49.0752 -105.201 18.3504 -1195.05 ENERGY: 3802200 6451.0757 12266.6788 5030.2342 260.7659 -113683.6724 1318.6218 3.5468 0.0000 35263.5663 -53089.1828 308.9574 -88352.7491 -52905.9324 309.0697 -12325.6144 -32.8322 456564.7557 -14.3647 -11.4875 SMD 3802300 -10.0999 -6.84803 -32.7019 0 -0 19.7676 PRESSURE: 3802300 -11128 -123.91 170.642 -123.91 -12252.5 199.094 176.193 187.333 -13224.2 GPRESSURE: 3802300 1160.88 -124.007 181.438 -100.379 240.599 250.071 272.625 150.37 -985.099 PRESSAVG: 3802300 919.119 -134.545 -67.5448 -134.545 306.495 16.5674 -59.7156 1.97766 -1191.41 GPRESSAVG: 3802300 923.892 -125.018 -59.5212 -141.673 308.577 17.623 -65.5194 10.8037 -1201.16 ENERGY: 3802300 6422.3304 12192.2904 5042.5273 244.1525 -113652.8839 1347.1667 2.2029 0.0000 35231.9761 -53170.2376 308.6807 -88402.2137 -52980.5945 309.3661 -12201.5519 138.7945 456231.7316 11.4009 10.4351 SMD 3802400 -9.42317 -7.40261 -32.6644 -0 -0 6.4002 PRESSURE: 3802400 -12020.6 -115.309 16.7659 -115.309 -12393.7 66.2256 19.0657 54.3056 -14004.2 GPRESSURE: 3802400 165.551 40.3632 23.2934 -109.368 145.985 62.162 56.8875 104.95 -1341.37 PRESSAVG: 3802400 918.198 -127.405 56.9979 -127.405 268.853 71.8527 62.7101 57.3517 -1103.96 GPRESSAVG: 3802400 914.09 -122.569 52.1182 -131.466 269.087 75.6102 73.793 52.3728 -1100.2 ENERGY: 3802400 6403.2590 12235.3037 5021.7399 234.5021 -113645.8343 1259.2802 2.0180 0.0000 35238.4648 -53251.2667 308.7375 -88489.7314 -53063.7139 308.5175 -12806.1477 -343.2788 455860.7931 27.6967 27.6601 SMD 3802500 -8.73641 -7.37205 -32.7198 -0 -0 25.3053 PRESSURE: 3802500 -11251 -377.636 263.466 -377.636 -12304.9 -14.4393 271.491 -25.1728 -13942.5 GPRESSURE: 3802500 757.233 -185.307 57.8064 -234.777 12.716 45.2483 245.107 -154.248 -1613.8 PRESSAVG: 3802500 891.588 -63.0431 47.9849 -63.0431 358.236 105.214 51.9999 97.1575 -1259.66 GPRESSAVG: 3802500 895.766 -64.1669 49.9834 -55.1642 348.842 100.427 40.9653 96.4134 -1268.72 ENERGY: 3802500 6257.0655 12083.1567 5040.0073 246.9852 -113328.8526 1233.7822 1.7269 0.0000 35249.0596 -53217.0693 308.8303 -88466.1289 -53022.8469 308.1330 -12499.4665 -281.2822 457500.0397 -3.2786 -8.0362 SMD 3802600 -8.54652 -7.27181 -32.6727 -0 -0 8.58483 PRESSURE: 3802600 -10810.9 -423.718 94.6495 -423.718 -11783.2 27.418 95.5823 21.505 -12583 GPRESSURE: 3802600 1138.93 -251.591 80.3289 -171.281 479.182 41.0676 -120.861 206.632 -656.082 PRESSAVG: 3802600 843.347 -79.5275 81.0728 -79.5275 331.888 44.1393 87.1279 35.6152 -1182.82 GPRESSAVG: 3802600 844.605 -76.4743 88.5944 -86.751 328.118 47.5172 81.3428 32.9657 -1183.69 ENERGY: 3802600 6323.5584 12218.7616 4986.3825 249.3388 -113539.7305 1478.7903 0.4909 0.0000 35071.6124 -53210.7956 307.2757 -88282.4081 -53026.8814 307.3389 -11725.7117 320.6777 457598.2039 -2.5288 -3.6559 SMD 3802700 -8.27415 -7.13488 -32.5244 0 0 -43.2796 PRESSURE: 3802700 -10984.7 -418.554 -304.908 -418.554 -11493.2 21.8538 -303.824 16.0507 -12890.3 GPRESSURE: 3802700 1251.27 -344.374 -224.185 -322.355 720.377 184.473 -185.882 -18.1311 -895.442 PRESSAVG: 3802700 750.091 -118.159 -100.407 -118.159 312.025 73.5835 -99.374 66.3708 -1106.95 GPRESSAVG: 3802700 748.846 -123.542 -101.697 -117.894 314.438 66.6791 -90.1039 67.4365 -1097.78 ENERGY: 3802700 6294.3447 12288.7711 5025.1827 232.8357 -113613.8651 1524.5863 0.9799 0.0000 35074.2174 -53172.9471 307.2985 -88247.1646 -52986.5916 308.1864 -11789.3941 358.7350 456056.5483 -14.9444 -11.4973 SMD 3802800 -8.53059 -7.23902 -32.7777 -0 -0 44.3746 PRESSURE: 3802800 -11503.8 114.661 -113.153 114.661 -12585.4 84.9661 -105.981 74.654 -12933.7 GPRESSURE: 3802800 757.695 200.346 -133.362 252.782 -209.186 -50.2322 -93.9331 71.698 -807.063 PRESSAVG: 3802800 817.905 -5.25385 -56.1893 -5.25385 308.624 82.7145 -52.8181 75.8012 -1133.92 GPRESSAVG: 3802800 824.625 -0.737233 -66.6874 -1.08557 317.923 85.0152 -45.7459 74.489 -1131.54 ENERGY: 3802800 6495.9316 12213.3887 5076.6030 239.9164 -113507.0271 1368.7843 1.5413 0.0000 34947.8505 -53163.0111 306.1913 -88110.8616 -52984.2672 307.9145 -12340.9866 -86.1848 456527.8420 -2.4628 3.6684 SMD 3802900 -8.18534 -6.87861 -32.482 0 0 -58.7216 PRESSURE: 3802900 -11559.8 -29.1944 88.5836 -29.1944 -11810.8 138.398 94.8723 117.548 -13398.4 GPRESSURE: 3802900 497.017 -83.8487 24.4026 52.0795 188.915 123.105 -77.2578 23.2717 -1328.06 PRESSAVG: 3802900 749.162 -57.7777 -1.48876 -57.7777 422.619 -5.25073 2.82085 -20.1003 -1107.79 GPRESSAVG: 3802900 744.774 -74.3927 4.77113 -60.0831 421.714 -1.47224 5.67449 -22.4382 -1113.04 ENERGY: 3802900 6475.2134 12152.1539 5067.7325 261.6037 -113498.5685 1305.4139 1.6497 0.0000 35118.8115 -53115.9899 307.6892 -88234.8014 -52933.6583 308.7959 -12256.3301 -214.0435 456288.3138 21.3320 17.8148 SMD 3803000 -8.14394 -6.69675 -32.3259 0 0 -113.287 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3803000 -11405.7 -300.508 58.8583 -300.508 -11898.7 -152.142 67.4246 -163.128 -13126.5 GPRESSURE: 3803000 1056.76 -103.496 94.1378 -174.17 415.499 -188.097 10.3506 -270.046 -809.606 PRESSAVG: 3803000 777.012 -166.76 -56.4466 -166.76 379.964 -16.1671 -50.7222 -34.0614 -1123.66 GPRESSAVG: 3803000 780.301 -156.751 -44.9629 -163.132 380.278 -9.34331 -59.8996 -24.4075 -1120.32 TIMING: 3803000 CPU: 820.551, 0.0235485/step Wall: 820.551, 0.0235485/step, 1.28862 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3803000 6288.4066 12424.4027 5047.3321 243.4756 -113319.3424 1198.1226 1.3361 0.0000 35023.5620 -53092.7046 306.8547 -88116.2666 -52906.6509 308.4316 -12143.6182 220.8840 455596.7658 11.1044 13.4204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3803000 WRITING COORDINATES TO DCD FILE AT STEP 3803000 WRITING COORDINATES TO RESTART FILE AT STEP 3803000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3803000 FINISHED WRITING RESTART VELOCITIES SMD 3803100 -8.33564 -6.54307 -32.4499 0 0 -70.5697 PRESSURE: 3803100 -12303.7 -17.1831 -81.9968 -17.1831 -12367.1 -137.913 -67.8906 -150.085 -13182.4 GPRESSURE: 3803100 517.318 -122.166 89.6539 -15.051 249.779 -225.291 0.287393 -143.437 -887.109 PRESSAVG: 3803100 760.62 -95.2351 -109.675 -95.2351 321.46 34.5015 -95.7441 27.5157 -1168.85 GPRESSAVG: 3803100 765.825 -95.0651 -115.856 -87.3344 327.522 27.5325 -91.6648 26.8531 -1168.41 ENERGY: 3803100 6370.4430 12273.0241 5017.3152 252.2499 -113648.8587 1368.7679 2.5715 0.0000 35293.6381 -53070.8491 309.2209 -88364.4871 -52884.2899 308.6086 -12617.7482 -40.0039 456363.8648 -28.9235 -25.0224 SMD 3803200 -8.47204 -6.48609 -32.9526 -0 -0 103.74 PRESSURE: 3803200 -12513.1 -134.329 258.377 -134.329 -12685.3 131.622 271.799 107.161 -13651 GPRESSURE: 3803200 125.991 -11.9123 17.6665 -87.8774 -120.17 143.306 61.3806 172.102 -1382.8 PRESSAVG: 3803200 688.406 -102.159 51.6445 -102.159 421.344 138.141 64.9334 119.673 -1004.84 GPRESSAVG: 3803200 684.053 -107.051 54.3008 -108.803 410.622 136.761 56.9396 118.91 -1019.98 ENERGY: 3803200 6484.6531 12143.3602 5061.4448 255.0219 -113126.5786 1056.8653 3.2646 0.0000 35005.8181 -53116.1506 306.6992 -88121.9687 -52936.7163 309.1281 -12949.7827 -458.9935 457393.7906 34.9684 24.8986 SMD 3803300 -8.27684 -6.70388 -32.9143 -0 -0 90.0714 PRESSURE: 3803300 -11884.8 42.6816 199.548 42.6816 -11810.2 336.765 215.429 301.506 -13973.2 GPRESSURE: 3803300 381.293 20.3247 54.045 76.772 675.504 172.292 121.093 196.102 -1697.96 PRESSAVG: 3803300 837.42 -115.9 -9.00697 -115.9 364.788 175.817 6.42831 148.015 -1200.63 GPRESSAVG: 3803300 825.19 -109.743 -15.4704 -122.535 369.401 173.45 5.37963 144.471 -1194.59 ENERGY: 3803300 6442.8847 12316.2775 4980.7425 246.3873 -113427.6775 1245.8980 5.3612 0.0000 35097.9027 -53092.2236 307.5060 -88190.1263 -52907.3112 308.6933 -12556.0422 -213.7205 456899.5065 0.5257 -0.0007 SMD 3803400 -8.39172 -6.86563 -32.8762 -0 -0 76.4947 PRESSURE: 3803400 -10947.1 -59.3808 -261.517 -59.3808 -11608.9 -82.4884 -249.516 -109.096 -13499.2 GPRESSURE: 3803400 971.617 -53.6328 -89.7052 -31.3823 563.546 73.7541 -135.126 -120.214 -1342.84 PRESSAVG: 3803400 659.624 -77.9992 -17.0339 -77.9992 512.411 82.7813 -5.82624 48.8108 -1194.17 GPRESSAVG: 3803400 661.665 -87.5507 -20.3387 -77.5624 514.09 74.0629 11.8772 56.0907 -1189.94 ENERGY: 3803400 6417.0218 12116.5236 5017.5201 245.2588 -113320.7394 1083.5186 3.9938 0.0000 35367.8936 -53069.0091 309.8715 -88436.9027 -52886.3103 308.9572 -12018.4123 64.1092 455571.3503 -7.3770 -4.7273 SMD 3803500 -8.50831 -6.9495 -32.6562 0 0 -0.275097 PRESSURE: 3803500 -11070.9 -89.0539 -188.799 -89.0539 -11783.6 229.311 -181.315 212.19 -13180.7 GPRESSURE: 3803500 916.752 -20.9451 -32.5533 27.3664 204.803 -1.72138 -46.1515 234.35 -1072.78 PRESSAVG: 3803500 705.474 -61.5095 38.703 -61.5095 361.829 70.0161 47.7473 49.2291 -1111.45 GPRESSAVG: 3803500 708.642 -56.6288 54.3936 -54.925 358.522 75.9393 29.9043 42.9389 -1114.15 ENERGY: 3803500 6298.1520 12179.1240 5092.1869 241.6026 -113145.9531 1038.2678 2.8520 0.0000 35292.4163 -53001.3516 309.2102 -88293.7679 -52810.8717 309.1334 -12011.7170 16.2595 456138.9398 -14.7163 -15.6638 SMD 3803600 -9.24347 -7.27159 -32.6087 0 0 -17.1201 PRESSURE: 3803600 -11409.2 -105.057 34.126 -105.057 -12026.6 150.908 44.0025 137.625 -13500.4 GPRESSURE: 3803600 781.623 -72.8207 60.4686 -59.3278 423.516 41.6717 -42.0999 86.6807 -1220.13 PRESSAVG: 3803600 861.875 -83.3201 142.441 -83.3201 356.782 121.366 149.146 107.028 -1226.26 GPRESSAVG: 3803600 862.847 -76.4991 132.527 -86.2412 352.24 118.441 149.668 104.592 -1218.44 ENERGY: 3803600 6372.5083 12213.0284 5074.3746 247.6721 -113324.5742 1167.8956 2.7020 0.0000 35219.7195 -53026.6738 308.5733 -88246.3932 -52839.7460 308.8632 -12312.0586 -4.9961 457412.0500 -2.5347 -1.1164 SMD 3803700 -9.6179 -7.44872 -32.7798 0 -0 41.9541 PRESSURE: 3803700 -11496.3 -69.3614 -344.774 -69.3614 -11259.3 37.0397 -330.488 26.2605 -13360.9 GPRESSURE: 3803700 623.755 -85.3487 -266.263 -27.3285 901.968 31.9786 -18.2684 4.34465 -1037.92 PRESSAVG: 3803700 730.879 -114.862 -47.9952 -114.862 443.689 118.016 -36.9029 105.998 -1160.16 GPRESSAVG: 3803700 726.879 -131.374 -45.4943 -111.227 448.985 132.145 -39.7174 107.431 -1158.16 ENERGY: 3803700 6475.2622 12225.3520 5057.9530 259.3004 -113575.0897 1425.1372 2.4313 0.0000 35041.0356 -53088.6181 307.0078 -88129.6537 -52904.6937 308.6681 -12038.8070 162.6025 456856.8217 4.8015 5.8999 SMD 3803800 -9.38073 -7.65777 -32.7788 -0 -0 41.2696 PRESSURE: 3803800 -11581.4 -335.289 -0.234291 -335.289 -12410.8 167.066 15.2579 156.018 -14282.1 GPRESSURE: 3803800 463.673 -94.8952 -174.356 -303.372 -269.84 183.026 -117.161 113.772 -1784.15 PRESSAVG: 3803800 808.834 -48.5163 -40.6495 -48.5163 425.927 138.461 -28.495 126.826 -1216.72 GPRESSAVG: 3803800 811.972 -46.1561 -49.3044 -41.9649 424.303 120.953 -18.1457 128.075 -1217.59 ENERGY: 3803800 6540.7107 12138.1300 5026.1018 251.3695 -113394.4092 1074.6569 1.9545 0.0000 35157.5601 -53203.9257 308.0287 -88361.4858 -53017.8885 308.6857 -12758.1113 -530.1061 456956.3520 6.0119 6.2281 SMD 3803900 -9.14769 -7.37791 -32.7264 -0 -0 22.7137 PRESSURE: 3803900 -11314.1 -41.5383 228.446 -41.5383 -11754 153.34 239.852 149.479 -13851.5 GPRESSURE: 3803900 939.143 250.565 24.3393 -62.8032 419.65 108.634 109.808 46.0982 -1133.96 PRESSAVG: 3803900 879.353 -56.1468 48.037 -56.1468 381.197 151.088 60.4039 141.084 -1134.22 GPRESSAVG: 3803900 876.141 -50.2861 41.8969 -59.289 377.511 156.087 62.5033 139.746 -1132.42 ENERGY: 3803900 6400.3470 12288.4454 5066.1320 258.9648 -113720.1506 1392.3038 2.5012 0.0000 35123.0055 -53188.4508 307.7259 -88311.4563 -52997.6405 308.8910 -12306.5330 74.9452 455268.9156 42.1108 40.4109 SMD 3804000 -9.27628 -7.70735 -33.1017 -0 -0 152.74 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3804000 -11250.9 -301.265 81.0022 -301.265 -10954.9 177.173 91.279 168.546 -13379.2 GPRESSURE: 3804000 643.583 -7.12113 -39.9151 -130.137 958.423 -23.4143 54.542 182.919 -1107.01 PRESSAVG: 3804000 820.139 -51.9071 3.15763 -51.9071 302.826 14.3671 15.2546 8.49224 -1210.84 GPRESSAVG: 3804000 819.213 -42.5163 5.39148 -57.3891 305.017 11.9856 20.0064 12.8592 -1216.84 TIMING: 3804000 CPU: 844.021, 0.0234702/step Wall: 844.021, 0.0234702/step, 1.27782 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3804000 6226.6860 12325.9590 5079.0327 242.7261 -113751.5871 1433.0135 1.4640 0.0000 35201.8366 -53240.8693 308.4166 -88442.7059 -53049.8595 308.8474 -11861.6655 164.9995 455078.1821 -29.2899 -30.8708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3804000 WRITING COORDINATES TO DCD FILE AT STEP 3804000 WRITING COORDINATES TO RESTART FILE AT STEP 3804000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3804000 FINISHED WRITING RESTART VELOCITIES SMD 3804100 -9.42606 -7.91151 -33.2756 -0 -0 212.816 PRESSURE: 3804100 -11173.5 -637.203 297.16 -637.203 -11955.1 308.329 306.661 303.094 -12787.5 GPRESSURE: 3804100 657.214 -330.47 182.743 -334.619 176.954 325.488 154.289 89.421 -1036.67 PRESSAVG: 3804100 808.037 -148.168 59.8802 -148.168 318.032 136.292 68.1824 130.619 -1127.75 GPRESSAVG: 3804100 812.906 -152.977 62.8542 -142.142 317.632 144.67 68.4725 128.511 -1126.59 ENERGY: 3804100 6415.7332 12284.9052 5057.7951 256.3593 -113343.8366 1003.8958 1.5235 0.0000 35128.3862 -53195.2384 307.7731 -88323.6246 -53012.3574 308.6339 -11972.0279 -67.5015 456615.5663 -0.5600 1.3164 SMD 3804200 -9.383 -7.62677 -32.9635 -0 -0 104.048 PRESSURE: 3804200 -11675.9 -193.849 71.4798 -193.849 -11892.3 96.6945 86.9595 96.7261 -13487.6 GPRESSURE: 3804200 666.443 -161.34 37.3994 60.044 192.272 62.2641 -100.689 91.0101 -1254.9 PRESSAVG: 3804200 817.852 -225.144 95.6533 -225.144 364.88 52.0652 108.19 46.2933 -1074.83 GPRESSAVG: 3804200 821.176 -226.596 95.7468 -233.121 376.452 41.558 93.7119 53.3283 -1074.87 ENERGY: 3804200 6372.1727 12229.2266 5004.4147 276.1929 -113681.1788 1296.0236 2.6192 0.0000 35267.9592 -53232.5698 308.9959 -88500.5290 -53044.0841 308.5635 -12351.9396 -132.0608 455632.0746 35.9658 40.9202 LDB: ============= START OF LOAD BALANCING ============== 856.993 LDB: ============== END OF LOAD BALANCING =============== 856.994 SMD 3804300 -9.16594 -7.46444 -32.5854 0 0 -27.6382 PRESSURE: 3804300 -11795.8 -231.837 -129.134 -231.837 -11846.1 6.31854 -115.64 -2.00634 -13036 GPRESSURE: 3804300 504.61 15.7905 -18.8681 -100.868 432.372 129.524 125.321 151.513 -835.002 PRESSAVG: 3804300 720.827 -113.139 21.0686 -113.139 361.77 70.9475 38.4666 67.4227 -1072.06 GPRESSAVG: 3804300 719.836 -115.056 24.5715 -113.659 355.015 81.8036 38.9808 62.9347 -1074.66 ENERGY: 3804300 6440.5443 12281.1052 5019.0321 255.5079 -113309.2352 1100.0648 1.4962 0.0000 34982.9821 -53228.5027 306.4991 -88211.4848 -53045.7004 308.1279 -12225.9781 33.9933 455655.1270 3.5122 0.0634 LDB: ============= START OF LOAD BALANCING ============== 859.349 LDB: TIME 859.35 LOAD: AVG 1.62047 MAX 1.68495 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33208 LDB: TIME 859.35 LOAD: AVG 1.62047 MAX 1.68495 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33208 LDB: ============== END OF LOAD BALANCING =============== 859.352 SMD 3804400 -9.69084 -7.40791 -32.4605 0 0 -71.3757 PRESSURE: 3804400 -11229.3 -211.717 333.641 -211.717 -12098.1 310.423 340.324 302.465 -13112.6 GPRESSURE: 3804400 981.581 -10.0529 146.949 35.8556 379.286 235.425 21.6206 306.985 -616.249 PRESSAVG: 3804400 767.026 -204.134 9.19838 -204.134 335.895 84.3409 18.3331 76.3323 -1113.13 GPRESSAVG: 3804400 764.611 -199.629 1.83342 -198.791 336.967 91.7118 23.4771 69.2864 -1110.79 ENERGY: 3804400 6481.8617 12242.9725 5090.6511 243.6772 -113753.8152 1502.2300 1.0564 0.0000 34899.7439 -53291.6224 305.7699 -88191.3663 -53107.8446 308.4937 -12146.6706 248.2059 454599.4940 -3.4025 -3.0692 SMD 3804500 -10.2385 -7.14758 -32.4852 0 0 -63.1512 PRESSURE: 3804500 -11663.3 -185.232 24.8082 -185.232 -11908.7 -224.61 29.0033 -225.35 -13602.5 GPRESSURE: 3804500 791.853 44.4161 -133.405 -86.1197 269.58 -347.139 -164.893 -118.822 -1309.3 PRESSAVG: 3804500 867.254 -153.473 137.978 -153.473 319.51 108.167 141.449 105.715 -1158.79 GPRESSAVG: 3804500 873.525 -154.478 142.168 -151.64 317.403 95.2385 131.093 104.288 -1157.8 ENERGY: 3804500 6455.2563 12188.9798 4982.5045 235.0804 -113170.1170 1070.4041 1.4268 0.0000 35032.2211 -53204.2440 306.9305 -88236.4651 -53019.0672 308.7894 -12391.5110 -82.6235 455549.3299 9.3259 11.0420 SMD 3804600 -10.7022 -6.98442 -32.3965 0 0 -94.3091 PRESSURE: 3804600 -11568.8 -438.673 143.534 -438.673 -11887 -216.202 145.929 -209.248 -13137.5 GPRESSURE: 3804600 805.682 -188.548 85.375 -325.38 114.786 -149.536 -17.1967 10.5563 -1218.29 PRESSAVG: 3804600 758.107 -132.684 20.1156 -132.684 349.431 64.0473 23.1969 67.9087 -1048.65 GPRESSAVG: 3804600 757.893 -140.735 27.6509 -129.984 345.123 67.9001 29.9845 76.0394 -1049.32 ENERGY: 3804600 6402.5883 12139.4669 5016.0869 240.3337 -113243.6520 1092.9390 1.1751 0.0000 35298.6347 -53052.4275 309.2647 -88351.0622 -52873.8154 308.7710 -12197.7576 -99.2754 455837.4949 19.6285 17.8970 SMD 3804700 -10.4666 -6.94966 -32.6396 0 0 -10.2199 PRESSURE: 3804700 -11156.1 -259.924 260.344 -259.924 -11177.1 30.7092 266.063 26.4377 -13222.8 GPRESSURE: 3804700 899.353 -156.558 165.356 -165.039 821.283 -54.4129 71.3945 111.566 -1168.06 PRESSAVG: 3804700 773.212 -168.9 89.0947 -168.9 351.91 61.1455 93.4764 62.4696 -1104.55 GPRESSAVG: 3804700 763.494 -157.684 92.2854 -176.71 357.808 58.0866 99.8402 67.6139 -1105.17 ENERGY: 3804700 6298.8857 12298.4981 5035.7524 253.6014 -113489.8697 1348.0089 0.6291 0.0000 35175.2287 -53079.2654 308.1835 -88254.4941 -52896.4015 308.7741 -11851.9923 184.1931 455443.0695 6.8586 5.3758 SMD 3804800 -10.5126 -6.40441 -32.6474 0 0 -7.84796 PRESSURE: 3804800 -11524.2 99.1664 -276.742 99.1664 -11802.1 130.861 -279.174 133.229 -13032.3 GPRESSURE: 3804800 883.897 -259.913 -191.804 -44.3605 298.235 -41.9752 -15.0732 91.2826 -995.444 PRESSAVG: 3804800 769.975 -187.316 166.918 -187.316 403.43 73.7923 168.667 73.2856 -1112.5 GPRESSAVG: 3804800 770.606 -192.541 169.207 -193.882 406.313 80.4901 167.582 59.6442 -1109.77 ENERGY: 3804800 6409.4534 12316.0409 5014.5449 259.4613 -113541.1149 1092.6672 0.9160 0.0000 35365.2020 -53082.8291 309.8479 -88448.0311 -52889.7592 309.9435 -12119.5208 62.2292 455078.0108 20.3027 22.3816 SMD 3804900 -10.588 -6.41353 -32.5221 0 0 -51.7189 PRESSURE: 3804900 -11660.6 -17.143 -106.445 -17.143 -12295.6 206.507 -102.593 210.686 -12606.3 GPRESSURE: 3804900 675.777 -96.983 -100.207 -169.481 -10.8491 329.788 -12.0649 416.965 -688.471 PRESSAVG: 3804900 666.227 -126.042 58.5187 -126.042 390.616 36.6727 60.4515 42.6608 -1036.48 GPRESSAVG: 3804900 672.844 -128.219 48.1013 -115.356 387.161 38.6091 67.78 45.1359 -1039.81 ENERGY: 3804900 6444.7585 12250.9561 5036.7348 254.0086 -113247.8194 1096.8237 1.4158 0.0000 35153.8514 -53009.2705 307.9962 -88163.1219 -52819.3346 309.2611 -12187.4973 -7.8477 455233.3438 6.7875 6.7325 SMD 3805000 -10.3309 -6.57342 -32.751 0 -0 27.4337 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3805000 -11617.6 -165.202 257.323 -165.202 -12211.3 58.9223 267.313 55.4196 -13354.4 GPRESSURE: 3805000 570.935 -216.136 56.5891 -187.262 235.748 271.602 163.109 230.618 -1255.54 PRESSAVG: 3805000 741.384 -102.57 91.0787 -102.57 198.632 75.3268 96.9066 75.744 -961.658 GPRESSAVG: 3805000 738.173 -98.1805 92.4045 -104.265 206.881 71.3728 80.579 85.1752 -965.432 TIMING: 3805000 CPU: 867.558, 0.0235368/step Wall: 867.558, 0.0235368/step, 1.27491 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3805000 6448.1993 12263.9830 5000.1321 256.4499 -113204.1766 1095.0387 1.2607 0.0000 35272.0027 -52867.1101 309.0314 -88139.1128 -52677.0639 309.9592 -12394.4395 -149.6179 455589.1163 -7.2140 -6.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 WRITING COORDINATES TO DCD FILE AT STEP 3805000 WRITING COORDINATES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART VELOCITIES SMD 3805100 -9.97799 -6.31951 -32.7305 0 -0 19.9626 PRESSURE: 3805100 -11454.7 -109.623 83.8012 -109.623 -12284 477.058 90.632 477.565 -13133.4 GPRESSURE: 3805100 777.876 38.7008 207.195 -43.7462 32.4514 267.568 196.342 344.66 -859.066 PRESSAVG: 3805100 725.016 -51.67 71.5736 -51.67 268.251 172.963 83.12 170.776 -925.862 GPRESSAVG: 3805100 731.714 -50.9173 73.4892 -59.5942 263.03 175.675 88.3185 164.462 -923.678 ENERGY: 3805100 6482.7322 12195.3812 5005.0028 263.8377 -113308.0705 1212.9527 1.3563 0.0000 35117.5755 -53029.2321 307.6784 -88146.8076 -52850.4145 309.0983 -12290.6943 -16.2463 455952.1909 22.4684 23.6887 SMD 3805200 -9.80337 -6.64813 -33.1562 0 -0 167.515 PRESSURE: 3805200 -11337.2 -1.10384 490 -1.10384 -12076.8 239.806 493.793 236.42 -13120.9 GPRESSURE: 3805200 810.199 45.7274 381.621 100.961 389.315 150.642 413.058 237.496 -1113.64 PRESSAVG: 3805200 819.084 -104.072 57.7573 -104.072 153.442 122.478 63.7976 120.917 -987.768 GPRESSAVG: 3805200 804.372 -101.172 54.6121 -97.6439 152.436 118.724 66.7556 125.391 -976.722 ENERGY: 3805200 6390.9067 12237.0072 4941.8264 238.6650 -113306.0868 1170.5087 1.2424 0.0000 35329.4986 -52996.4318 309.5351 -88325.9304 -52809.4558 309.3797 -12178.3005 28.6242 455312.4035 -5.0807 -6.6379 SMD 3805300 -9.40114 -6.94076 -33.5139 -0 -0 291.427 PRESSURE: 3805300 -11351.5 -50.7737 257.961 -50.7737 -12142 154.531 255.752 142.779 -13217.1 GPRESSURE: 3805300 747.807 51.9922 90.691 -20.1461 412.815 -16.7917 5.07287 92.1283 -1145.63 PRESSAVG: 3805300 760.565 -139.587 162.756 -139.587 275.279 220.922 162.38 214.168 -1082.71 GPRESSAVG: 3805300 765.51 -147.24 165.707 -141.04 274.429 224.391 154.422 204.245 -1093.37 ENERGY: 3805300 6311.5026 12253.1691 5028.8897 256.9643 -113271.8973 1032.3760 2.0058 0.0000 35392.9073 -52994.0825 310.0906 -88386.9898 -52801.3770 308.8749 -12236.8579 4.9961 455473.5798 -15.6216 -17.8087 SMD 3805400 -9.7306 -6.83439 -33.0319 0 -0 123.649 PRESSURE: 3805400 -10244.7 -288.938 48.0651 -288.938 -11641.8 44.8809 46.9187 24.0818 -13209.8 GPRESSURE: 3805400 1235.22 -126.367 -77.212 -188.021 441.916 5.437 -134.022 30.6116 -1157.43 PRESSAVG: 3805400 814.221 -96.197 8.43307 -96.197 343.099 177.884 8.92034 159.901 -1153.06 GPRESSAVG: 3805400 824.965 -93.2267 -2.16465 -98.1218 338.604 178.49 10.8664 158.002 -1146.94 ENERGY: 3805400 6392.3362 12394.3274 5085.5295 263.8241 -113235.2020 1266.9429 3.2778 0.0000 34887.2564 -52941.7078 305.6604 -87828.9642 -52761.0148 309.1970 -11698.7642 173.2348 455033.1849 1.4204 5.5423 SMD 3805500 -10.1219 -6.38855 -32.215 0 0 -160.482 PRESSURE: 3805500 -10866.8 -141.101 -211.548 -141.101 -11777.8 237.894 -211.286 210.969 -13393.2 GPRESSURE: 3805500 870.17 82.2725 -201.795 -83.0231 362.186 126.051 -181.429 220.966 -1144.55 PRESSAVG: 3805500 871.307 -189.777 86.3685 -189.777 277.883 176.761 82.9 147.339 -1178.25 GPRESSAVG: 3805500 862.05 -192.445 97.1332 -179.825 281.668 179.223 81.3173 151.453 -1174.07 ENERGY: 3805500 6405.8821 12263.3957 5060.2933 246.1374 -113327.8285 1128.9911 3.6369 0.0000 35234.3312 -52985.1608 308.7013 -88219.4920 -52795.1602 309.6655 -12012.6062 29.2672 455123.3263 -9.6869 -10.1189 SMD 3805600 -9.9819 -6.92913 -32.5032 0 0 -60.7318 PRESSURE: 3805600 -11482.8 -65.0899 512.076 -65.0899 -11441.5 -217.164 514.534 -240.144 -13084.5 GPRESSURE: 3805600 946.666 -89.7808 205.935 -320.898 935.414 -103.631 275.532 -104.597 -934.537 PRESSAVG: 3805600 853.998 -172.895 106.497 -172.895 232.584 168.337 107.246 144.537 -1103.48 GPRESSAVG: 3805600 856.063 -172.249 100.066 -189.797 234.742 169.688 108.528 147.634 -1107.83 ENERGY: 3805600 6382.2011 12325.1508 5035.1356 245.4663 -113430.4401 1228.9671 1.5245 0.0000 35168.4505 -53043.5443 308.1241 -88211.9948 -52855.6651 309.4375 -12002.9443 315.8479 454613.9399 -5.6328 -5.6750 SMD 3805700 -9.62066 -7.12529 -32.5295 0 0 -51.9468 PRESSURE: 3805700 -11558.4 -65.9471 481.514 -65.9471 -12329.1 123.377 487.999 99.9237 -13987.4 GPRESSURE: 3805700 775.903 -299.166 285.747 -203.547 72.3983 208.085 187.537 100.67 -1659.54 PRESSAVG: 3805700 886.033 -153.009 52.4253 -153.009 260.7 154.593 56.3782 132.601 -1070.92 GPRESSAVG: 3805700 898.406 -151.885 55.21 -151.367 261.006 156.148 51.0561 130.833 -1077.56 ENERGY: 3805700 6354.8535 12296.6868 4962.6436 236.7207 -113157.0112 1014.4127 1.7992 0.0000 35308.3967 -52981.4980 309.3502 -88289.8947 -52793.7971 308.4241 -12624.9735 -270.4130 455826.8261 25.2705 27.2852 SMD 3805800 -9.94566 -7.30218 -32.8865 0 -0 71.7453 PRESSURE: 3805800 -11037.5 118.765 82.5627 118.765 -11797.6 -236.146 91.793 -258.775 -13448.7 GPRESSURE: 3805800 923.44 -67.5706 -32.9076 -11.4392 454.845 -247.461 138.706 -98.514 -1268.73 PRESSAVG: 3805800 981.677 -181.298 56.2082 -181.298 273.613 99.0384 64.8386 79.5619 -1229.18 GPRESSAVG: 3805800 969.511 -184.893 57.4719 -181.133 271.585 86.6216 70.4749 83.8384 -1217.52 ENERGY: 3805800 6471.4618 12169.9986 5009.3659 252.5453 -113065.9628 1002.3050 1.5168 0.0000 35247.1596 -52911.6098 308.8137 -88158.7695 -52728.6288 308.9236 -12094.6100 36.5182 455433.1632 8.7037 7.8598 SMD 3805900 -10.172 -6.62522 -32.6936 0 -0 4.38433 PRESSURE: 3805900 -11616.9 -270.178 -38.2162 -270.178 -11991.2 -196.322 -37.224 -210.278 -13913.7 GPRESSURE: 3805900 480.796 -291.102 13.2555 -350.732 41.1774 -28.972 94.4711 31.3237 -1631.17 PRESSAVG: 3805900 853.39 -130.582 24.187 -130.582 277.322 144.786 25.8672 127.128 -1150.55 GPRESSAVG: 3805900 852.931 -123.335 35.9696 -129.468 274.496 155.816 30.2358 117.762 -1153.99 ENERGY: 3805900 6477.4389 12150.7677 5007.1593 249.5701 -113263.9552 1069.8981 2.6444 0.0000 35516.8189 -52789.6578 311.1763 -88306.4768 -52603.3679 309.6545 -12507.2683 -369.7314 455951.8884 -6.6118 -8.8534 SMD 3806000 -10.3629 -6.78905 -32.8311 0 -0 51.7839 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3806000 -11624.3 24.167 -350.592 24.167 -11453.2 495.686 -356.665 482.081 -13558.3 GPRESSURE: 3806000 602.603 47.6443 -140.583 116.169 212.796 287.303 -244.204 207.44 -1436.31 PRESSAVG: 3806000 802.799 -114.693 -60.9849 -114.693 329.1 156.02 -62.8931 147.008 -1156.69 GPRESSAVG: 3806000 804.867 -119.903 -67.7832 -116.404 325.776 149.27 -58.4484 151.865 -1153.94 TIMING: 3806000 CPU: 891.085, 0.0235271/step Wall: 891.085, 0.0235271/step, 1.26785 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3806000 6431.8458 12261.1961 5016.8035 258.5119 -112918.5206 861.1411 2.3523 0.0000 35147.8166 -52938.8534 307.9433 -88086.6699 -52752.4871 309.6694 -12211.9435 -206.9689 456507.3851 -8.2631 -7.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3806000 WRITING COORDINATES TO DCD FILE AT STEP 3806000 WRITING COORDINATES TO RESTART FILE AT STEP 3806000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3806000 FINISHED WRITING RESTART VELOCITIES SMD 3806100 -10.1981 -6.63666 -32.3257 0 0 -124.117 PRESSURE: 3806100 -11107.6 -250.248 -75.0722 -250.248 -12066.3 87.602 -79.1837 82.4546 -13296.8 GPRESSURE: 3806100 1187.85 -221.192 44.1943 -277.832 58.4464 98.9731 125.73 101.748 -1070.3 PRESSAVG: 3806100 779.95 -86.9584 -25.006 -86.9584 142.166 38.5116 -30.0139 25.9358 -887.087 GPRESSAVG: 3806100 790.501 -88.7704 -29.1741 -88.4755 142.65 39.7649 -36.9056 20.7715 -891.811 ENERGY: 3806100 6480.1657 12256.3731 5024.0874 247.6782 -113188.1576 1053.2868 2.4604 0.0000 35208.3859 -52915.7200 308.4740 -88124.1059 -52730.4343 309.6988 -12156.8942 58.6678 455944.3810 11.6764 13.7799 SMD 3806200 -10.5686 -6.9219 -32.4124 0 0 -94.3677 PRESSURE: 3806200 -11618.8 171.179 154.867 171.179 -11782.9 100.196 148.04 112.135 -13387 GPRESSURE: 3806200 591.741 -70.12 187.782 162.029 424.675 181.199 169.774 248.878 -1408.75 PRESSAVG: 3806200 859.652 -33.6745 28.0691 -33.6745 267.739 156.366 23.517 161.044 -1095.75 GPRESSAVG: 3806200 845.43 -28.5678 36.5207 -36.0966 281.417 154.317 10.5923 169.497 -1098.81 ENERGY: 3806200 6425.6180 12381.2140 5004.0389 249.3354 -113002.8432 908.3486 2.8124 0.0000 35146.7370 -52884.7389 307.9339 -88031.4759 -52699.4195 309.7278 -12262.8675 -130.7769 456309.9870 10.5482 9.3442 SMD 3806300 -10.5137 -6.37394 -32.6423 0 0 -14.8476 PRESSURE: 3806300 -11355.1 269.275 147.574 269.275 -12327.6 534.321 145.985 540.989 -13140.2 GPRESSURE: 3806300 868.678 -143.945 376.877 -29.5227 291.842 283.646 146.488 347.576 -1000.06 PRESSAVG: 3806300 865.487 14.5608 55.2521 14.5608 239.275 173.98 50.2706 182.87 -1103.89 GPRESSAVG: 3806300 865.243 9.82543 48.5793 29.0161 232.309 175.009 72.6442 175.81 -1093.79 ENERGY: 3806300 6392.6070 12095.2460 5031.3128 226.8573 -113123.0162 956.2618 2.4551 0.0000 35453.5156 -52964.7607 310.6217 -88418.2763 -52778.5031 309.0973 -12274.2946 53.4877 455962.8979 0.2891 1.2553 SMD 3806400 -10.0519 -6.54433 -32.7775 0 -0 31.7964 PRESSURE: 3806400 -11583.9 507.92 -103.365 507.92 -12254 161.682 -100.011 158.997 -13276.1 GPRESSURE: 3806400 354.344 218.365 131.638 277.906 41.8777 108.688 116.339 -97.0946 -1225.77 PRESSAVG: 3806400 921.373 -62.6987 73.6126 -62.6987 184.903 171.229 73.4289 172.176 -1040.01 GPRESSAVG: 3806400 918.628 -54.2564 79.0747 -65.8304 189.592 173.18 64.0708 175.882 -1046.57 ENERGY: 3806400 6361.4366 12262.8140 5036.5831 235.7337 -112997.5306 960.5722 1.4049 0.0000 35241.0549 -52897.9312 308.7602 -88138.9861 -52710.4822 309.2437 -12371.3109 -276.5158 456498.0744 22.0903 20.5484 SMD 3806500 -10.3536 -6.74259 -32.7585 0 -0 24.8297 PRESSURE: 3806500 -11658.6 -30.1071 -159.978 -30.1071 -12572.5 449.846 -156.201 438.038 -13142.1 GPRESSURE: 3806500 367.891 -36.2588 -30.763 28.8296 -98.4639 352.809 4.17185 360.921 -1186.22 PRESSAVG: 3806500 863.555 63.7904 22.6943 63.7904 292.038 176.757 23.6933 169.888 -1101.16 GPRESSAVG: 3806500 868.713 62.9362 14.2578 56.4894 291.096 176.146 25.7448 167.763 -1098.34 ENERGY: 3806500 6513.2045 12367.9658 5013.6332 237.2060 -113418.2802 1184.3622 1.5079 0.0000 35175.9775 -52924.4232 308.1900 -88100.4006 -52737.7954 308.9054 -12457.7269 -305.5986 455236.7131 18.1455 20.4882 SMD 3806600 -10.296 -6.51684 -32.5671 0 0 -41.9829 PRESSURE: 3806600 -11000.6 50.2934 -115.335 50.2934 -11855.2 225.098 -119.34 211.129 -12664.5 GPRESSURE: 3806600 957.822 369.306 -91.3301 99.4399 346.476 189.751 -160.206 160.237 -859.12 PRESSAVG: 3806600 845.799 -76.9408 40.3003 -76.9408 186.499 99.2071 42.1483 85.3331 -1061.38 GPRESSAVG: 3806600 852.165 -72.9882 37.8001 -59.6405 186.667 95.2542 43.9147 88.8382 -1063.62 ENERGY: 3806600 6468.1641 12307.3859 5040.2352 232.4583 -113474.9520 1311.4064 0.8913 0.0000 35147.8259 -52966.5848 307.9434 -88114.4108 -52791.4794 309.1502 -11840.0770 148.3925 454876.8034 -9.6926 -8.2642 SMD 3806700 -10.3363 -5.90222 -32.7729 0 -0 29.1628 PRESSURE: 3806700 -11139.6 -319.017 -355.534 -319.017 -12161 403.143 -351.348 382.177 -12498 GPRESSURE: 3806700 1110.64 -79.0735 82.0755 -206.819 370.63 351.535 -139.54 193.407 -657.425 PRESSAVG: 3806700 791.321 -140.316 32.4528 -140.316 307.789 188.28 31.7636 167.26 -1034.83 GPRESSAVG: 3806700 784.796 -148.744 37.1436 -143.207 307.735 188.172 34.5505 165.464 -1040.35 ENERGY: 3806700 6372.3505 12334.4246 4991.8148 248.1654 -113278.8947 1230.8707 2.7276 0.0000 35234.1919 -52864.3492 308.7001 -88098.5411 -52679.2934 310.1012 -11932.8603 274.6164 456066.7360 21.4255 17.3931 SMD 3806800 -9.79775 -6.14364 -33.096 0 -0 141.028 PRESSURE: 3806800 -11104 -320.04 -125.595 -320.04 -12197.1 285.143 -126.122 269.882 -13143.9 GPRESSURE: 3806800 887.144 -194.947 91.956 -203.211 323.37 211.579 80.5952 61.662 -971 PRESSAVG: 3806800 681.373 -211.689 1.16726 -211.689 172.665 108.198 3.09296 92.7337 -998.72 GPRESSAVG: 3806800 683.547 -209.508 5.28664 -224.484 169.1 109.503 -3.09101 95.2115 -991.487 ENERGY: 3806800 6447.6429 12155.8844 4984.2284 234.0944 -113467.1307 1535.5569 3.4274 0.0000 35222.6232 -52883.6732 308.5987 -88106.2964 -52693.6214 309.3321 -12148.3392 79.8381 456081.5025 -48.2277 -46.2796 SMD 3806900 -9.71036 -5.98931 -33.1923 0 -0 174.141 PRESSURE: 3806900 -11317 -279.187 -152.324 -279.187 -11901.9 -72.8939 -148.799 -78.9988 -12516.7 GPRESSURE: 3806900 999.875 -160.002 -83.1477 -263.084 493.998 15.679 79.5019 48.2225 -648.804 PRESSAVG: 3806900 802.493 -157.176 79.3359 -157.176 165.919 -13.6124 81.341 -22.628 -941.762 GPRESSAVG: 3806900 813.731 -161.256 73.8684 -155.652 159.065 -11.2786 74.3259 -17.285 -939.33 ENERGY: 3806900 6363.3326 12218.1712 5030.6629 228.2013 -113165.1173 1032.4559 3.8215 0.0000 35288.7450 -52999.7269 309.1780 -88288.4719 -52809.8323 309.1049 -11911.8603 281.6896 454982.2672 8.8832 11.1554 SMD 3807000 -9.66014 -5.586 -33.249 0 -0 193.515 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3807000 -11952 21.9339 51.6831 21.9339 -12568.5 347.336 53.1373 345.55 -13333.5 GPRESSURE: 3807000 401.06 43.1828 195.583 103.996 -156.247 241.346 124.553 155.43 -1361.28 PRESSAVG: 3807000 812.091 -50.7811 114.606 -50.7811 118.26 44.4924 116.377 37.7301 -944.23 GPRESSAVG: 3807000 803.894 -45.9877 109.572 -44.4808 118.321 50.0212 120.721 37.2291 -955.22 TIMING: 3807000 CPU: 914.56, 0.023475/step Wall: 914.56, 0.023475/step, 1.25852 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3807000 6428.3189 12170.3124 4990.2303 237.9863 -112777.6751 846.8633 1.1014 0.0000 35082.0046 -53020.8580 307.3667 -88102.8625 -52833.6446 308.6073 -12618.0043 -372.1556 455197.5402 -4.6266 -11.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3807000 WRITING COORDINATES TO DCD FILE AT STEP 3807000 WRITING COORDINATES TO RESTART FILE AT STEP 3807000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3807000 FINISHED WRITING RESTART VELOCITIES SMD 3807100 -9.94461 -5.95547 -33.0411 0 -0 120.939 PRESSURE: 3807100 -10999 -220.186 243.967 -220.186 -11571.7 367.237 245.843 358.818 -12462.6 GPRESSURE: 3807100 1405.01 -192.128 198.285 -95.1743 380.691 107.929 148.297 169.313 -425.888 PRESSAVG: 3807100 918.544 -98.9558 63.7677 -98.9558 47.7441 16.0206 66.1659 8.99996 -1033.63 GPRESSAVG: 3807100 910.378 -96.221 68.03 -101.37 53.9649 14.4273 66.5965 2.9273 -1029.2 ENERGY: 3807100 6391.4658 12363.2777 5008.5106 233.7425 -113346.7120 1152.4411 0.9676 0.0000 35224.3582 -52971.9486 308.6139 -88196.3067 -52790.7113 309.1009 -11677.7959 453.2724 453903.4070 -22.4476 -21.6184 SMD 3807200 -10.3727 -5.97011 -33.0822 0 -0 134.855 PRESSURE: 3807200 -11529.5 -278.005 -187.141 -278.005 -12464 241.352 -190.651 230.325 -12952.7 GPRESSURE: 3807200 445.371 -208.61 -252.332 -175.992 -273.358 111.037 23.1255 221.198 -1272.61 PRESSAVG: 3807200 874.36 -116.323 115.565 -116.323 116.037 157.445 113.627 146.189 -886.832 GPRESSAVG: 3807200 882.504 -122.912 117.579 -103.159 113.058 157.307 110.595 145.16 -886.997 ENERGY: 3807200 6380.2014 12181.4203 4999.6491 247.9075 -113021.7605 842.0179 1.1288 0.0000 35434.2201 -52935.2153 310.4526 -88369.4354 -52742.1417 309.5558 -12315.4078 -366.8657 455047.6975 34.5213 36.1881 SMD 3807300 -10.5865 -5.98479 -33.0116 0 -0 109.991 PRESSURE: 3807300 -11176.3 -328.842 197.05 -328.842 -12636.8 15.4334 189.115 8.05637 -13394.8 GPRESSURE: 3807300 728.893 -101.889 201.043 -154.382 -227.603 93.5498 201.87 35.469 -1553.04 PRESSAVG: 3807300 1019.5 -111.795 79.8329 -111.795 -10.6574 105.88 74.4504 98.4312 -947.79 GPRESSAVG: 3807300 1017.09 -110.278 82.2326 -127.783 -7.83143 89.6915 79.3607 114.53 -945.785 ENERGY: 3807300 6402.1050 12287.6874 5030.6029 234.7878 -112882.1434 830.9304 1.9560 0.0000 35135.0575 -52959.0165 307.8315 -88094.0739 -52771.8522 309.4730 -12402.6059 -350.5839 454918.5836 20.3497 21.1587 SMD 3807400 -9.90017 -6.25666 -32.7823 0 -0 29.9649 PRESSURE: 3807400 -10832.9 -543.9 450.805 -543.9 -12053.6 91.545 448.403 88.8377 -13357.5 GPRESSURE: 3807400 1081.44 -279.483 201.342 -360.437 185.679 114.228 204.743 223.13 -1185.76 PRESSAVG: 3807400 939.804 -141.49 114.011 -141.49 144.091 78.9162 106.193 71.5658 -1010.28 GPRESSAVG: 3807400 935.957 -131.129 111.293 -135.655 143.768 97.1039 99.3494 52.5209 -1005.65 ENERGY: 3807400 6405.0340 12230.1648 5012.2984 246.8098 -113159.1783 989.2330 0.6962 0.0000 35351.4513 -52923.4909 309.7274 -88274.9422 -52728.2868 308.9729 -12081.3263 27.1177 454848.0056 24.5382 24.6906 SMD 3807500 -9.87876 -6.33736 -33.136 0 -0 152.514 PRESSURE: 3807500 -11228.9 -226.444 78.4962 -226.444 -12465.3 375.454 74.0688 365.639 -13761.7 GPRESSURE: 3807500 525.226 25.3884 184.381 -172.557 -164.951 168.737 162.42 288.508 -1436.86 PRESSAVG: 3807500 817.093 -99.3864 175.875 -99.3864 182.457 191.54 173.867 188.49 -1033.6 GPRESSAVG: 3807500 821.098 -108.27 174.168 -101.171 174.359 192.935 185.631 195.508 -1030.92 ENERGY: 3807500 6297.6948 12279.3094 5035.1415 247.2745 -112914.8123 917.6196 0.8212 0.0000 35231.2081 -52905.7432 308.6739 -88136.9513 -52721.3921 309.2247 -12485.3070 -358.8614 455336.1368 -11.3501 -11.8208 SMD 3807600 -10.1464 -5.8306 -32.7228 0 -0 8.61639 PRESSURE: 3807600 -11461.5 -2.64522 413.832 -2.64522 -12484.1 33.4991 401.604 25.939 -13520.5 GPRESSURE: 3807600 657.138 -17.3144 246.502 2.57842 238.253 48.892 205.382 72.8226 -974.755 PRESSAVG: 3807600 833.108 -142.396 239.787 -142.396 243.178 128.498 230.977 120.094 -1122.62 GPRESSAVG: 3807600 840.007 -146.128 234.923 -151.348 253.988 124.568 224.819 121.496 -1129.92 ENERGY: 3807600 6363.2804 12315.2263 5043.4575 247.3270 -113417.0638 1107.9102 1.8074 0.0000 35472.1770 -52865.8779 310.7852 -88338.0549 -52677.4955 310.0238 -12488.6700 -26.4550 454401.0407 -15.4435 -11.9761 SMD 3807700 -9.92846 -6.08699 -32.8654 0 -0 57.8105 PRESSURE: 3807700 -11327.9 -357.423 411.197 -357.423 -12258.9 -107.085 403.933 -114.22 -12707.3 GPRESSURE: 3807700 951.993 -376.567 279.116 -156.186 413.231 113.465 132.205 -103.787 -471.524 PRESSAVG: 3807700 813.781 -62.9037 178.541 -62.9037 190.394 117.017 168.125 107.866 -995.807 GPRESSAVG: 3807700 806.483 -67.3486 183.863 -61.3206 190.933 121.727 167.592 115.649 -996.801 ENERGY: 3807700 6386.0559 12252.9975 4973.5573 254.6928 -113343.1014 1275.5762 1.3894 0.0000 35243.6010 -52955.2312 308.7825 -88198.8322 -52767.4256 309.9874 -12098.0422 297.9000 454346.1503 2.7890 0.2049 SMD 3807800 -10.2842 -5.8845 -33.1152 0 -0 144.255 PRESSURE: 3807800 -11310 -174.238 56.2548 -174.238 -12469.6 57.0149 54.4929 56.6653 -13010.6 GPRESSURE: 3807800 926.94 2.49123 -22.7172 -84.5734 79.1413 444.909 -68.5584 129.059 -1055.5 PRESSAVG: 3807800 712.746 -144.469 112.735 -144.469 249.876 31.423 108.722 26.5701 -982.969 GPRESSAVG: 3807800 716.405 -131.03 106.011 -129.439 242.239 22.9811 115.573 18.2904 -979.624 ENERGY: 3807800 6398.9290 12324.1396 4991.5133 223.5905 -113381.5868 1176.1895 1.5094 0.0000 35321.1747 -52944.5408 309.4622 -88265.7155 -52753.7181 310.1610 -12263.3960 -16.4727 455157.4410 -6.7827 -6.9934 SMD 3807900 -10.1379 -5.63797 -32.7639 0 -0 21.8519 PRESSURE: 3807900 -11215.6 -163.672 296.83 -163.672 -11878.6 -800.826 300.015 -809.016 -12951.4 GPRESSURE: 3807900 1424.72 -184.473 309.718 -167.307 564.074 -360.789 82.6987 -495.235 -721.283 PRESSAVG: 3807900 859.569 -151.892 125.304 -151.892 229.857 -66.8727 128.14 -67.8832 -1073.2 GPRESSAVG: 3807900 857.339 -154.239 142.156 -160.429 231.092 -60.3829 119.994 -68.6815 -1073.08 ENERGY: 3807900 6497.7851 12207.2856 5010.5655 224.8283 -113074.6610 1084.5424 2.7399 0.0000 35082.9463 -52963.9679 307.3750 -88046.9143 -52791.4748 309.6982 -12015.2179 422.5037 454824.2508 5.4098 5.1187 SMD 3808000 -10.1437 -6.27574 -32.9045 0 -0 70.3433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3808000 -11798.4 -223.748 42.3086 -223.748 -12758.3 -251.424 56.776 -254.005 -13903.8 GPRESSURE: 3808000 276.999 -114.824 -85.8485 -178.561 -354.822 -8.14803 158.706 -205.65 -2091.4 PRESSAVG: 3808000 863.073 -24.2966 94.6014 -24.2966 220.171 -13.9807 100.149 -23.0032 -1089.06 GPRESSAVG: 3808000 860.064 -31.443 78.8033 -27.8181 217.28 -17.0439 105.445 -25.3584 -1093.26 TIMING: 3808000 CPU: 938.024, 0.0234636/step Wall: 938.024, 0.0234636/step, 1.25139 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3808000 6424.9306 12350.0494 4945.0361 233.4216 -112713.1493 707.6913 2.2341 0.0000 35055.1082 -52994.6780 307.1311 -88049.7862 -52808.8068 309.5285 -12820.1753 -723.0751 456333.8825 -1.9381 -5.3053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3808000 WRITING COORDINATES TO DCD FILE AT STEP 3808000 WRITING COORDINATES TO RESTART FILE AT STEP 3808000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3808000 FINISHED WRITING RESTART VELOCITIES SMD 3808100 -10.0373 -6.21898 -32.5653 0 0 -47.8331 PRESSURE: 3808100 -11161.8 140.929 -51.4023 140.929 -11273.2 4.46286 -40.2237 -1.85017 -13125.1 GPRESSURE: 3808100 1052.57 304.489 173.951 10.9126 717.295 74.9274 26.0752 -86.5899 -888.409 PRESSAVG: 3808100 866.099 18.8603 37.5703 18.8603 282.955 -10.1277 49.0967 -13.6617 -1142.33 GPRESSAVG: 3808100 861.692 17.2355 43.017 16.1239 280.3 -14.9145 48.3459 -19.216 -1137.45 ENERGY: 3808100 6343.2003 12251.3491 5010.2873 245.8090 -113318.7657 1255.9831 2.2690 0.0000 35215.3936 -52994.4744 308.5354 -88209.8679 -52814.7843 308.4147 -11853.3718 293.8193 455068.0242 2.2417 1.5136 SMD 3808200 -10.0907 -6.16735 -32.5778 0 0 -43.8518 PRESSURE: 3808200 -11158.2 -131.166 289.439 -131.166 -12307.6 189.923 303.18 179.041 -13639.8 GPRESSURE: 3808200 783.185 1.74331 262.266 -146.058 -153.439 185.83 120.907 101.366 -1551.43 PRESSAVG: 3808200 866.127 -73.7234 125.496 -73.7234 246.349 -3.50092 140.026 -12.8153 -1096.43 GPRESSAVG: 3808200 873.188 -69.4735 127.623 -68.8346 247.153 -3.4361 133.887 -5.15299 -1095.56 ENERGY: 3808200 6397.8302 12266.4901 4963.4638 259.0672 -112987.7040 853.8653 2.5991 0.0000 35290.3426 -52954.0457 309.1920 -88244.3883 -52766.5510 309.3052 -12368.5283 -307.2270 454869.7990 5.3483 8.2602 LDB: ============= START OF LOAD BALANCING ============== 950.924 LDB: ============== END OF LOAD BALANCING =============== 950.924 SMD 3808300 -10.0932 -5.94839 -32.7474 0 -0 14.7231 PRESSURE: 3808300 -10973.6 -321.553 365.12 -321.553 -11525.9 114.37 370.68 96.558 -12859.9 GPRESSURE: 3808300 1177.65 -252.783 184.829 -128.15 544.554 -137.835 120.69 -292.901 -629.849 PRESSAVG: 3808300 936.405 -85.8271 64.4906 -85.8271 193.84 -38.5101 73.2895 -52.6431 -1131.02 GPRESSAVG: 3808300 946.813 -77.9246 65.3989 -86.3202 200.765 -40.6807 74.2206 -53.5285 -1143.7 ENERGY: 3808300 6409.3284 12392.1529 5024.2613 259.5926 -113287.0275 1127.6868 1.9452 0.0000 35102.7128 -52969.3474 307.5481 -88072.0603 -52784.0109 309.7026 -11786.4720 364.1180 454845.2524 -0.2598 1.2927 LDB: ============= START OF LOAD BALANCING ============== 953.3 LDB: TIME 953.301 LOAD: AVG 1.62566 MAX 1.68033 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33867 LDB: TIME 953.301 LOAD: AVG 1.62566 MAX 1.68033 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33867 LDB: ============== END OF LOAD BALANCING =============== 953.303 SMD 3808400 -9.86592 -5.86875 -32.7556 0 -0 17.2388 PRESSURE: 3808400 -10871.7 -27.3335 146.029 -27.3335 -12135.5 -65.3464 155.013 -74.2287 -13007.3 GPRESSURE: 3808400 1163.47 18.7326 114.152 5.38076 304.615 -147.008 129.551 32.6649 -1007.74 PRESSAVG: 3808400 999.236 -126.946 120.019 -126.946 226.296 87.8629 130.173 75.1914 -1124.79 GPRESSAVG: 3808400 985.578 -136.11 108.864 -123.987 217.981 90.7228 127.953 67.5762 -1112.65 ENERGY: 3808400 6402.8711 12346.7482 5024.3504 259.7135 -113318.0388 1207.9715 1.1111 0.0000 35154.6544 -52920.6186 308.0032 -88075.2730 -52739.6896 309.5764 -12004.8075 153.4473 455194.1004 33.5816 30.3039 SMD 3808500 -9.95484 -6.10047 -32.6142 0 0 -32.2511 PRESSURE: 3808500 -11781.8 -195.807 44.2023 -195.807 -12219.7 130.941 57.5682 120.592 -13029.3 GPRESSURE: 3808500 643.985 -72.205 -39.5013 -203.083 221.389 -0.227245 19.784 170.548 -1412.94 PRESSAVG: 3808500 819.236 -23.929 49.4058 -23.929 231.043 54.7833 60.5359 42.1501 -1096.21 GPRESSAVG: 3808500 824.734 -33.4249 55.2121 -27.8114 242.033 67.1808 58.3617 55.2077 -1101.07 ENERGY: 3808500 6402.8100 12285.6946 5017.9418 242.8064 -113109.7798 954.5754 2.1402 0.0000 35348.2494 -52855.5620 309.6994 -88203.8114 -52664.6742 309.9982 -12343.5914 -182.5219 455256.9900 -15.3110 -11.4332 SMD 3808600 -10.2301 -6.53698 -32.9683 0 -0 90.421 PRESSURE: 3808600 -11278.4 286.85 540.677 286.85 -12067.9 -162.857 546.748 -167.796 -13043.6 GPRESSURE: 3808600 717.401 275.855 332.419 80.1728 238.401 -171.695 288.355 -151.558 -1116.59 PRESSAVG: 3808600 765.017 60.5215 134.802 60.5215 326.922 66.7076 145.537 60.5185 -1066.66 GPRESSAVG: 3808600 759.131 65.5566 130.89 60.2715 320.575 57.018 152.762 61.3706 -1061.47 ENERGY: 3808600 6381.7092 12309.6380 5022.8858 249.7935 -113063.5129 874.3905 2.2789 0.0000 35361.8075 -52861.0095 309.8182 -88222.8170 -52671.5792 309.8771 -12129.9700 -53.5962 456092.4888 8.4251 6.0774 SMD 3808700 -10.5049 -6.50781 -32.8297 0 -0 41.9222 PRESSURE: 3808700 -11523 -96.2061 -142.119 -96.2061 -12032.4 -123.363 -132.955 -143.326 -13222.4 GPRESSURE: 3808700 764.021 13.947 -49.6169 -8.12823 283.131 32.1362 44.8992 84.0575 -1133.27 PRESSAVG: 3808700 788.447 24.5951 98.6028 24.5951 155.23 106.779 106.945 95.0317 -1001.76 GPRESSAVG: 3808700 800.058 27.132 102.329 20.9638 157.599 107.1 112.389 81.0288 -1003.41 ENERGY: 3808700 6359.3362 12217.0437 5016.8604 261.7961 -113015.9966 1019.9498 3.4447 0.0000 35416.0900 -52721.4756 310.2938 -88137.5655 -52533.1874 310.1280 -12259.2453 -28.7055 455738.8498 -19.3627 -15.2519 SMD 3808800 -10.0697 -5.86081 -32.8467 0 -0 47.4748 PRESSURE: 3808800 -11312.7 323.418 19.945 323.418 -12287.6 64.7707 26.2838 40.2289 -12967.1 GPRESSURE: 3808800 924.462 295.663 -66.9334 197.022 207.295 76.5905 204.624 24.8135 -1032.91 PRESSAVG: 3808800 792.918 -42.3197 -30.468 -42.3197 234.774 104.963 -23.8063 80.3794 -1097.76 GPRESSAVG: 3808800 782.584 -36.862 -28.2866 -48.4278 235.052 100.408 -26.2119 91.7251 -1088.99 ENERGY: 3808800 6357.3443 12194.2800 5087.2808 259.1834 -113222.3433 1226.7526 2.8686 0.0000 35466.7379 -52627.8957 310.7375 -88094.6336 -52439.2848 310.4497 -12189.1267 32.9494 455534.9801 -23.3571 -23.7846 SMD 3808900 -9.46574 -5.94369 -33.0229 -0 -0 108.335 PRESSURE: 3808900 -11085 -48.8458 80.6342 -48.8458 -12037.4 -225.111 87.8701 -244.06 -13241.6 GPRESSURE: 3808900 966.171 37.3127 -88.3967 -4.90666 364.037 -7.77487 -53.0103 -137.898 -1288.17 PRESSAVG: 3808900 872.432 11.5974 -31.6554 11.5974 375.667 42.7557 -25.3478 21.6034 -1146.18 GPRESSAVG: 3808900 871.511 2.1567 -35.7216 18.596 376.817 50.7161 -21.6329 21.9852 -1151.99 ENERGY: 3808900 6360.3910 12486.6069 4997.3558 251.4970 -113056.8071 1034.4009 2.8061 0.0000 35257.9023 -52665.8470 308.9078 -87923.7493 -52478.8850 311.0330 -12121.3295 14.0119 455314.7756 33.9744 32.1124 SMD 3809000 -9.22977 -6.32721 -33.2527 -0 -0 187.824 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3809000 -10936.2 -268.727 -321.498 -268.727 -11850.9 -193.59 -313.041 -211.796 -13414.3 GPRESSURE: 3809000 1115.22 -224.681 -222.144 -116.41 314.562 -27.6681 -198.719 93.5351 -1178.96 PRESSAVG: 3809000 800.016 4.80179 161.32 4.80179 334.254 33.1223 168.677 18.4619 -1152.24 GPRESSAVG: 3809000 802.357 12.8677 157.134 16.1244 336.488 29.9951 156.761 16.8643 -1149.76 TIMING: 3809000 CPU: 961.456, 0.023432/step Wall: 961.456, 0.023432/step, 1.2432 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3809000 6307.0724 12376.5615 4998.5650 260.8785 -113113.5774 1027.9517 2.2897 0.0000 35420.1738 -52720.0847 310.3295 -88140.2585 -52525.2383 310.1522 -12067.1187 83.6048 455285.1116 -5.9884 -3.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3809000 WRITING COORDINATES TO DCD FILE AT STEP 3809000 WRITING COORDINATES TO RESTART FILE AT STEP 3809000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3809000 FINISHED WRITING RESTART VELOCITIES SMD 3809100 -9.87291 -6.15055 -32.8958 0 -0 63.4977 PRESSURE: 3809100 -11583.1 18.1315 -189.625 18.1315 -12054.2 -26.0816 -183.13 -35.1898 -13470.2 GPRESSURE: 3809100 591.577 152.375 -264.178 111.923 216.409 252.713 -5.68763 81.9811 -1272.84 PRESSAVG: 3809100 775.572 48.0838 63.8487 48.0838 314.246 0.46679 73.6245 -15.3412 -1032.34 GPRESSAVG: 3809100 777.145 41.8542 68.153 47.1666 312.374 -6.04863 86.8731 -12.8692 -1035.13 ENERGY: 3809100 6388.4019 12265.5476 4979.0047 237.2182 -113308.6690 1127.2137 0.7842 0.0000 35576.1572 -52734.3414 311.6962 -88310.4986 -52546.1597 310.6015 -12369.1711 -154.9500 455963.0383 19.1579 18.1278 SMD 3809200 -10.3215 -6.01312 -33.1368 0 -0 146.87 PRESSURE: 3809200 -11386.1 357.819 95.3786 357.819 -11127.6 -198.643 101.087 -205.076 -13108.1 GPRESSURE: 3809200 940.5 219.338 -71.4741 321.254 856.858 26.4273 75.1407 -62.69 -741.856 PRESSAVG: 3809200 728.133 50.5564 152.459 50.5564 342.9 108.966 157.659 103.641 -1071.56 GPRESSAVG: 3809200 733.628 54.0465 153.346 38.171 337.667 110.055 139.848 90.6463 -1068.35 ENERGY: 3809200 6326.5634 12248.6895 5046.8753 246.0588 -113334.3312 1453.6733 1.0996 0.0000 35217.3292 -52794.0422 308.5523 -88011.3713 -52611.4385 309.7602 -11873.9409 351.8339 455603.8997 -0.1758 0.9831 SMD 3809300 -10.1269 -6.1761 -33.6588 0 -0 327.871 PRESSURE: 3809300 -11272.3 -236.962 83.6183 -236.962 -12121.5 -78.9057 82.6742 -82.0911 -13737.4 GPRESSURE: 3809300 675.821 -264.66 91.0573 -218.133 -208.225 -97.2808 144.018 -92.9551 -1499.22 PRESSAVG: 3809300 712.197 4.65062 59.1962 4.65062 368.132 67.5954 61.1708 60.1184 -1072.75 GPRESSAVG: 3809300 713.401 16.0279 56.8032 13.4856 373.426 75.6708 72.4765 72.6466 -1072.15 ENERGY: 3809300 6410.4943 12247.5817 5014.9035 250.4529 -112959.9897 916.4226 0.5593 0.0000 35235.6188 -52883.9566 308.7126 -88119.5754 -52696.5534 309.0533 -12377.0512 -343.8751 456245.7201 2.5249 4.8918 SMD 3809400 -9.91114 -6.5676 -32.9745 0 -0 89.8077 PRESSURE: 3809400 -11215.7 87.1573 245.731 87.1573 -11896.4 177.092 250.138 174.775 -13714.6 GPRESSURE: 3809400 828.363 2.42797 317.08 96.9276 265.108 -36.025 96.0031 -14.4782 -1451.32 PRESSAVG: 3809400 813.306 -3.94496 167.228 -3.94496 409.068 67.6003 169.787 62.4848 -1217.67 GPRESSAVG: 3809400 817.203 -13.7668 178.532 -7.41097 405.761 54.821 155.963 66.2041 -1219.06 ENERGY: 3809400 6318.0791 12332.4392 5035.6503 270.6012 -113289.3407 1103.8031 0.5755 0.0000 35267.3405 -52960.8518 308.9905 -88228.1923 -52774.2258 309.7132 -12275.5432 -119.2836 454873.1968 1.5680 1.3005 SMD 3809500 -10.2153 -6.46245 -32.7327 0 -0 5.46239 PRESSURE: 3809500 -11045.5 67.7228 180.594 67.7228 -11306.6 -243.995 190.94 -237.569 -13005.7 GPRESSURE: 3809500 1188.23 49.5687 -49.5929 -20.7529 842.193 -201.557 281.837 -147.348 -685.913 PRESSAVG: 3809500 785.466 -100.957 145.962 -100.957 418.043 -25.8675 152.245 -22.5653 -1249.3 GPRESSAVG: 3809500 777.815 -105.164 131.334 -102.092 409.869 -7.22693 162.574 -23.4225 -1248.27 ENERGY: 3809500 6334.2345 12213.3914 5052.3675 245.1472 -113267.8528 1144.2800 1.5801 0.0000 35299.1500 -52977.7021 309.2692 -88276.8521 -52793.2084 309.8102 -11785.9236 448.1687 455139.8676 -15.2649 -20.1942 SMD 3809600 -10.3311 -6.30456 -33.1395 0 -0 146.444 PRESSURE: 3809600 -11501.3 -111.488 -148.101 -111.488 -12150 188.046 -129.55 181.126 -13140.6 GPRESSURE: 3809600 664.238 -181.254 52.9651 -148.916 156.912 136.496 -54.4285 460.785 -1304.28 PRESSAVG: 3809600 817.751 -88.2091 153.928 -88.2091 325.901 124.25 168.297 124.858 -1143.85 GPRESSAVG: 3809600 806.191 -88.8909 162.476 -90.7972 345.211 115.752 173.33 131.41 -1149.86 ENERGY: 3809600 6387.6877 12424.2940 4987.0173 252.1703 -113454.0863 1364.2065 3.7095 0.0000 35125.5611 -52909.4399 307.7483 -88035.0009 -52727.8878 309.6284 -12263.9605 -161.0438 455542.4052 -0.0653 0.5146 SMD 3809700 -10.2133 -6.04701 -32.8081 0 -0 30.9442 PRESSURE: 3809700 -11134 -377.662 234.612 -377.662 -12327.5 309.875 253.988 291.532 -13523.9 GPRESSURE: 3809700 870.317 -179.285 422.59 -327.411 -129.834 248.229 93.8944 249.232 -1436.74 PRESSAVG: 3809700 736.569 -146.295 176.683 -146.295 211.05 44.6274 192.51 28.8089 -962.028 GPRESSAVG: 3809700 745.894 -139.637 169.313 -137.42 201.162 46.5617 197.102 15.6589 -965.776 ENERGY: 3809700 6332.4012 12251.3466 5014.8648 243.1751 -113131.7116 1110.1512 2.8588 0.0000 35249.8914 -52927.0223 308.8376 -88176.9138 -52740.2226 310.3594 -12328.4648 -232.0842 456521.4701 -4.8029 -6.2402 SMD 3809800 -10.1242 -5.63875 -33.1844 0 -0 161.326 PRESSURE: 3809800 -11228.9 -187.377 62.9002 -187.377 -11803.6 171.901 85.5018 154.886 -13167.8 GPRESSURE: 3809800 999.664 147.807 -38.7856 -139.874 262.745 250.405 95.2028 217.948 -893.084 PRESSAVG: 3809800 852.17 -163.718 110.495 -163.718 145.89 108.402 134.031 89.3964 -959.342 GPRESSAVG: 3809800 846.159 -169.374 116.028 -165.053 149.268 102.781 130.677 95.5663 -952.915 ENERGY: 3809800 6299.7043 12299.4634 5020.7768 246.8547 -113455.7607 1385.0861 3.8041 0.0000 35333.5969 -52866.4743 309.5710 -88200.0712 -52683.8332 308.9545 -12066.7849 123.1086 456407.1152 12.9060 14.1709 SMD 3809900 -9.66511 -5.44151 -33.294 0 -0 199.071 PRESSURE: 3809900 -11711.7 -116.693 198.464 -116.693 -12414.3 -96.7418 216.055 -106.572 -13522.4 GPRESSURE: 3809900 383.536 -191.884 293.784 -262.423 -162.127 -133.818 85.0836 52.0617 -1690.25 PRESSAVG: 3809900 947.96 -110.544 29.7896 -110.544 217.624 94.5825 47.5031 82.3035 -1153.97 GPRESSAVG: 3809900 945.553 -96.0069 30.6097 -117.349 212.215 97.3326 42.1893 84.069 -1150.15 ENERGY: 3809900 6371.2460 12357.1234 4992.5759 236.3568 -113061.5263 1061.7429 3.2087 0.0000 35168.8765 -52870.3963 308.1278 -88039.2728 -52692.3470 309.7989 -12549.4793 -489.6145 456932.1029 3.8721 2.5396 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3810000 -9.65493 -5.89784 -33.2053 0 -0 167.89 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3810000 -10740.1 138.339 -118.393 138.339 -11757.8 212.457 -106.499 218.215 -12512.6 GPRESSURE: 3810000 1121.48 -137.989 -42.9564 -210.643 710.404 219.731 77.2097 24.8862 -470.91 PRESSAVG: 3810000 877.853 -96.3517 101.984 -96.3517 207.99 99.3714 116.688 96.5848 -1005.03 GPRESSAVG: 3810000 882.331 -110.095 114.066 -96.0582 210.09 101.239 114.348 93.0303 -1003.81 TIMING: 3810000 CPU: 984.94, 0.023484/step Wall: 984.94, 0.023484/step, 1.23943 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810000 6326.4355 12270.9691 5046.3537 229.7647 -113227.4077 1324.8524 2.1399 0.0000 35166.8720 -52860.0204 308.1103 -88026.8924 -52677.5842 309.1655 -11670.1498 453.6566 456615.1603 26.9366 29.5355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 WRITING COORDINATES TO DCD FILE AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES SMD 3810100 -10.1355 -6.20395 -33.0057 0 -0 98.2108 PRESSURE: 3810100 -11366.9 291.39 -257.528 291.39 -11614.2 85.1655 -250.796 75.4878 -12894.2 GPRESSURE: 3810100 938.463 -153.214 14.0053 -18.2762 599.349 49.3874 -30.753 -49.0684 -860.614 PRESSAVG: 3810100 837.29 -45.4102 97.976 -45.4102 175.508 81.4397 108.071 78.606 -1081.49 GPRESSAVG: 3810100 842.348 -47.7543 86.7117 -53.3844 170.342 79.9818 118.491 72.4943 -1080.34 ENERGY: 3810100 6387.1648 12235.2405 5041.5520 248.7885 -113300.1405 1390.3562 1.2002 0.0000 35125.6315 -52870.2066 307.7489 -87995.8382 -52684.2050 308.7304 -11958.4499 225.7325 456401.5421 -22.8966 -22.5508 SMD 3810200 -10.0958 -6.38649 -32.8529 0 -0 44.7891 PRESSURE: 3810200 -11560.9 -132.342 -348.092 -132.342 -12545.8 146.419 -339.91 141.155 -13415.8 GPRESSURE: 3810200 581.454 -223.943 -253.017 -167.168 -61.0075 57.2627 -175.699 133.506 -1273.2 PRESSAVG: 3810200 875.238 -118.709 111.481 -118.709 117.384 185.358 119.311 174.914 -973.46 GPRESSAVG: 3810200 865.801 -109.055 112.672 -108.106 128.845 184.348 118.158 172.241 -974.688 ENERGY: 3810200 6389.2043 12263.7789 5050.2602 237.7622 -113105.8175 1050.4528 1.4170 0.0000 35213.1656 -52899.7765 308.5159 -88112.9421 -52720.9627 308.6949 -12507.5060 -250.9189 456178.3854 6.3874 6.6524 SMD 3810300 -9.64415 -6.81394 -33.1114 0 -0 134.238 PRESSURE: 3810300 -10948.4 -152.259 -9.57279 -152.259 -12149.8 112.655 -7.13955 112.611 -13084.7 GPRESSURE: 3810300 1052.37 -70.3079 86.3515 14.381 243.319 183.748 -40.6669 64.0602 -859.374 PRESSAVG: 3810300 841.851 -78.6881 -38.991 -78.6881 135.337 154.595 -34.2317 151.825 -988.298 GPRESSAVG: 3810300 840.211 -74.6081 -28.9354 -69.7567 129.989 149.947 -44.7312 162.144 -991.795 ENERGY: 3810300 6323.1426 12329.7566 5020.7137 258.7415 -112926.6516 1076.4528 1.5872 0.0000 34965.5855 -52950.6717 306.3467 -87916.2573 -52768.6601 309.0140 -12060.9695 145.4394 457238.8778 -3.7032 -7.1984 SMD 3810400 -9.39801 -7.01797 -32.9252 -0 -0 69.2046 PRESSURE: 3810400 -11361.5 -258.758 -34.9427 -258.758 -12458.8 -297.546 -33.2787 -303.613 -13348.4 GPRESSURE: 3810400 560.357 -124.433 83.6814 -139.422 -16.7657 -148.991 17.3868 6.60607 -1534.85 PRESSAVG: 3810400 744.267 -70.0928 73.0605 -70.0928 197.897 40.748 74.9825 36.2121 -941.277 GPRESSAVG: 3810400 744.332 -70.5829 55.3109 -87.4825 192.075 45.9807 83.5301 26.5734 -952.407 ENERGY: 3810400 6406.3679 12277.1537 4976.8724 253.2732 -112765.9094 742.7577 2.2825 0.0000 35192.0867 -52915.1153 308.3312 -88107.2020 -52729.9185 308.1736 -12389.5628 -330.4208 457834.4438 0.2959 -5.3333 SMD 3810500 -9.55878 -7.16729 -32.5165 0 0 -73.1253 PRESSURE: 3810500 -10914.2 -225.025 -9.83215 -225.025 -12074.7 -20.2273 -1.10429 -19.4937 -13426.4 GPRESSURE: 3810500 1067.42 -87.4967 88.9551 -232.286 215.005 220.413 0.907701 249.751 -1327.43 PRESSAVG: 3810500 840.756 -184.593 55.9994 -184.593 214.491 125.533 63.2782 124.156 -1051.65 GPRESSAVG: 3810500 841.622 -196.789 63.2759 -179.084 220.321 122.087 48.8125 135.768 -1049.72 ENERGY: 3810500 6249.1015 12371.1371 5044.7751 256.2954 -113217.4151 1119.9497 3.3723 0.0000 35357.5090 -52815.2751 309.7805 -88172.7841 -52621.1582 309.5198 -12138.4448 -15.0003 455927.5864 1.1998 4.0738 SMD 3810600 -9.5921 -7.33219 -32.6377 0 0 -31.3557 PRESSURE: 3810600 -11470.1 -48.9506 0.105548 -48.9506 -11651.8 -190.087 1.80148 -190.013 -13319.7 GPRESSURE: 3810600 416.019 -100.43 -49.7111 29.4498 348.145 -197.873 -32.0366 -245.605 -1267.69 PRESSAVG: 3810600 853.909 -119.593 -46.1718 -119.593 167.089 49.2122 -41.2072 52.3511 -1091.5 GPRESSAVG: 3810600 860.46 -118.166 -43.788 -115.074 164.69 50.7357 -36.3131 47.2513 -1085.06 ENERGY: 3810600 6317.6829 12185.5614 5028.8421 264.2527 -113054.6989 1030.2080 4.7204 0.0000 35374.4473 -52848.9841 309.9289 -88223.4314 -52659.6569 309.9683 -12147.2181 -167.8433 456264.0676 -23.5012 -19.9689 SMD 3810700 -9.61881 -7.29868 -33.2815 0 -0 191.927 PRESSURE: 3810700 -10697.7 -310.868 96.5398 -310.868 -12031.7 -11.9722 97.7381 -4.68558 -12715.1 GPRESSURE: 3810700 1069.91 -265.807 150.844 -257.246 313.816 -49.3901 116.107 -33.048 -950.423 PRESSAVG: 3810700 802.085 -21.6105 60.5272 -21.6105 356.955 -10.0746 61.6896 -10.4828 -1101.96 GPRESSAVG: 3810700 798.863 -17.3877 64.3982 -20.4153 352.981 -18.4198 63.026 -8.7617 -1096.82 ENERGY: 3810700 6387.6284 12199.1679 4991.4980 248.3283 -113040.1171 1156.8519 3.8665 0.0000 35197.2743 -52855.5018 308.3766 -88052.7761 -52673.2472 309.1392 -11814.8407 144.4345 455206.9573 19.0260 18.3428 SMD 3810800 -10.1952 -7.18914 -33.3493 0 -0 215.133 PRESSURE: 3810800 -11324.1 -199.033 42.3366 -199.033 -11900.4 272.955 49.0894 282.347 -12866.9 GPRESSURE: 3810800 925.537 -232.213 8.16527 -189.95 162.756 325.7 121.28 263.507 -1099.29 PRESSAVG: 3810800 862.685 -84.4354 45.3924 -84.4354 206.418 83.9901 48.0425 92.2751 -1130.69 GPRESSAVG: 3810800 865.154 -76.8776 37.4918 -86.7933 213.122 87.1467 49.4414 81.0711 -1131.51 ENERGY: 3810800 6377.5599 12222.8366 4988.0829 247.9362 -113252.9388 1211.0451 3.1810 0.0000 35295.8769 -52906.4201 309.2405 -88202.2971 -52722.2477 309.3677 -12030.4450 -3.6655 456361.1432 -20.5285 -17.7432 SMD 3810900 -10.218 -6.70537 -32.9659 0 -0 81.6113 PRESSURE: 3810900 -11496.8 -367.738 -154 -367.738 -11673.3 257.652 -151.945 258.891 -13334.7 GPRESSURE: 3810900 701.718 -100.302 -114.437 -357.424 109.164 240.936 -0.742945 242.796 -1413.47 PRESSAVG: 3810900 875.827 -82.9771 40.042 -82.9771 289.417 119.603 45.5715 126.403 -1119.8 GPRESSAVG: 3810900 881.624 -85.468 35.0127 -76.2613 293.813 119.363 44.1768 132.954 -1125.04 ENERGY: 3810900 6361.9526 12238.1388 4947.0184 230.4698 -112947.4334 1117.8824 2.1598 0.0000 35229.1799 -52820.6317 308.6562 -88049.8116 -52627.2670 309.3381 -12168.2766 -200.8628 457274.3568 15.1471 16.7981 SMD 3811000 -10.1154 -6.39034 -32.6346 0 0 -33.8247 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3811000 -11986.5 -200.77 207.747 -200.77 -12335.2 311.75 217.404 305.366 -13915.1 GPRESSURE: 3811000 359.362 -188.959 -7.95158 -176.174 -33.3 196.463 107.553 65.5612 -1626.23 PRESSAVG: 3811000 849.3 -63.6828 10.9702 -63.6828 241.797 116.602 17.7653 113.618 -1144.33 GPRESSAVG: 3811000 844.563 -77.0194 16.7813 -71.7373 237.755 121.35 13.9238 120.474 -1142.26 TIMING: 3811000 CPU: 1008.47, 0.0235346/step Wall: 1008.47, 0.0235346/step, 1.23556 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3811000 6576.5237 12302.8784 4948.7144 248.4299 -112806.4664 891.8310 1.9319 0.0000 35124.1114 -52712.0458 307.7356 -87836.1573 -52528.3295 309.1064 -12745.6020 -433.3909 457676.8419 -17.7457 -19.9809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3811000 WRITING COORDINATES TO DCD FILE AT STEP 3811000 WRITING COORDINATES TO RESTART FILE AT STEP 3811000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3811000 FINISHED WRITING RESTART VELOCITIES SMD 3811100 -10.5767 -6.00432 -32.6511 0 0 -28.4397 PRESSURE: 3811100 -11112.3 -133.701 74.8165 -133.701 -12047.8 173.504 82.8141 176.685 -13312.8 GPRESSURE: 3811100 895.363 -133.672 146.486 -196.351 459.584 2.35911 291.041 19.9265 -719.557 PRESSAVG: 3811100 738.913 -150.111 109.598 -150.111 289.622 115.399 116.969 112.912 -1069.71 GPRESSAVG: 3811100 734.88 -148.217 110.957 -148.668 287.989 117.752 119.502 98.4129 -1069.35 ENERGY: 3811100 6342.0240 12196.2018 5019.9563 256.8397 -112945.8631 1087.0869 1.5220 0.0000 35297.2355 -52744.9969 309.2524 -88042.2324 -52558.8064 309.4814 -12157.6263 211.7966 456596.7776 -13.7244 -15.4926 SMD 3811200 -10.2556 -5.7419 -33.081 0 -0 120.554 PRESSURE: 3811200 -11178.4 -107.427 -484.842 -107.427 -11860.1 357.453 -483.178 355.66 -13332.2 GPRESSURE: 3811200 1063.64 -125.241 -160.011 -240.06 236.9 165.716 -223.702 52.496 -1048.94 PRESSAVG: 3811200 799.887 -58.2806 -98.9132 -58.2806 253.977 -66.5284 -95.8958 -66.0458 -1021.36 GPRESSAVG: 3811200 798.397 -56.7666 -86.3598 -52.226 254.078 -68.4741 -86.0651 -69.4721 -1025.02 ENERGY: 3811200 6445.7545 12234.6642 4957.9645 239.4213 -113052.0511 1047.1102 1.5984 0.0000 35427.0952 -52698.4428 310.3902 -88125.5380 -52514.4757 309.7969 -12123.5940 83.8674 456808.6326 10.8363 9.1512 SMD 3811300 -9.98077 -6.05545 -32.975 0 -0 83.381 PRESSURE: 3811300 -11428.7 242.309 -375.962 242.309 -11987.3 164.691 -372.134 159.86 -13165.2 GPRESSURE: 3811300 765.175 105.006 -146.102 74.6321 239.586 -8.94338 -170.464 134.224 -1105.13 PRESSAVG: 3811300 792.543 -152.575 -35.2621 -152.575 255.184 136.015 -32.4732 131.554 -1021.27 GPRESSAVG: 3811300 799.31 -156.167 -52.1954 -154.936 253.785 134.663 -44.111 153.427 -1019.66 ENERGY: 3811300 6454.0680 12134.5245 4960.3127 243.3014 -113200.0993 1204.6828 1.0658 0.0000 35450.2456 -52751.8986 310.5930 -88202.1442 -52573.8140 310.2545 -12193.7322 -33.4556 457228.6609 8.8200 11.1446 SMD 3811400 -9.85943 -6.29541 -33.1319 0 -0 137.524 PRESSURE: 3811400 -10747.6 510.308 -266.24 510.308 -11662 328.595 -261.775 333.187 -12378 GPRESSURE: 3811400 1121.86 93.8264 8.44394 493.761 543.06 331.622 114.42 309.369 -542.674 PRESSAVG: 3811400 811.802 -45.7685 -80.7432 -45.7685 182.058 -45.741 -76.9626 -45.8042 -1014.05 GPRESSAVG: 3811400 808.309 -39.8585 -72.5638 -53.5879 186.979 -36.7252 -79.6871 -47.7336 -1010.02 ENERGY: 3811400 6448.2959 12199.4798 5078.3844 252.6233 -113051.4356 1312.8045 1.0865 0.0000 35058.7042 -52700.0570 307.1626 -87758.7611 -52524.8842 309.7857 -11595.8416 374.0828 457437.8416 -6.7288 -4.9123 SMD 3811500 -9.6266 -6.46904 -32.9342 0 -0 68.522 PRESSURE: 3811500 -11036.5 30.3621 -433.618 30.3621 -11870.9 50.9833 -431.619 54.8121 -12867.8 GPRESSURE: 3811500 870.078 -113.221 -106.31 130.588 377.403 15.0031 -94.8296 108.65 -926.721 PRESSAVG: 3811500 813.167 7.94382 -14.5674 7.94382 267.842 108.586 -12.0694 114.152 -1056.02 GPRESSAVG: 3811500 814.667 12.0055 -20.9764 13.1297 266.323 109.468 6.08962 111.112 -1056.03 ENERGY: 3811500 6429.6007 12124.0960 5079.2168 253.7938 -113292.1405 1440.6965 1.0722 0.0000 35414.4005 -52549.2640 310.2790 -87963.6645 -52358.6493 310.3508 -11925.0727 106.9203 457329.0793 8.3299 8.3214 SMD 3811600 -9.61979 -6.61813 -32.5955 0 0 -49.5211 PRESSURE: 3811600 -10636 169.497 -11.7541 169.497 -12263.8 -194.052 -3.97451 -191.55 -13070.8 GPRESSURE: 3811600 1261.9 36.4997 148.553 122.176 250.629 -83.154 306.138 -78.5785 -1358.99 PRESSAVG: 3811600 805.211 -52.8067 43.9212 -52.8067 249.442 87.9646 46.7767 91.857 -1084.93 GPRESSAVG: 3811600 809.949 -57.7204 44.7761 -45.0433 254.914 83.2951 44.6919 85.7696 -1088.71 ENERGY: 3811600 6436.5571 12170.6665 5019.7740 253.7128 -113377.4068 1452.8624 0.8962 0.0000 35444.5514 -52598.3864 310.5431 -88042.9379 -52417.9638 310.1832 -11990.1775 51.1777 456979.5257 -10.0910 -7.9506 SMD 3811700 -9.63711 -6.94123 -32.9269 0 -0 65.2641 PRESSURE: 3811700 -11490.4 -94.2267 28.7457 -94.2267 -12505.8 -44.3144 38.2913 -47.7882 -13050.4 GPRESSURE: 3811700 899.104 -230.345 135.321 -88.4051 -91.1243 26.8604 219.366 -24.3036 -1055.06 PRESSAVG: 3811700 929.331 -54.1719 54.0288 -54.1719 213.75 77.3436 63.1227 74.5938 -1082.28 GPRESSAVG: 3811700 931.867 -51.6526 55.3578 -60.2332 208.125 79.2821 57.3993 84.6429 -1081.09 ENERGY: 3811700 6319.6774 12280.8871 5062.1740 250.9222 -113217.0675 1322.2565 0.7704 0.0000 35326.8795 -52653.5004 309.5121 -87980.3799 -52466.3493 310.7305 -12348.8554 -82.3609 457303.0628 20.2669 19.6354 SMD 3811800 -10.3175 -6.87899 -32.5276 0 0 -73.7944 PRESSURE: 3811800 -11391.8 -193.041 19.8275 -193.041 -12422.1 62.1859 30.1574 59.5311 -13739.9 GPRESSURE: 3811800 896.598 -142.801 -10.2641 113.656 78.4699 86.7084 38.1737 130.824 -1308.42 PRESSAVG: 3811800 967.052 -37.9572 92.794 -37.9572 129.796 7.50495 104.598 4.99769 -1167.46 GPRESSAVG: 3811800 965.296 -45.0684 91.0203 -41.3462 127.915 18.3688 103.48 -0.616304 -1164.75 ENERGY: 3811800 6521.4788 12291.5273 4974.4225 252.4900 -113348.2818 1322.9298 1.6886 0.0000 35352.7412 -52631.0036 309.7387 -87983.7448 -52446.1864 310.7448 -12517.9538 -111.1172 456959.0120 -23.5361 -23.8455 SMD 3811900 -10.8133 -6.26128 -32.4011 0 0 -118.068 PRESSURE: 3811900 -11530.6 -446.132 57.1277 -446.132 -12345.3 104.066 60.4149 92.3186 -13954.6 GPRESSURE: 3811900 908.05 -86.9329 46.1484 -222.191 55.5062 163.863 24.2461 402.184 -1439.63 PRESSAVG: 3811900 836.239 -167.037 -36.8672 -167.037 211.481 96.6705 -29.9224 89.4832 -1010.05 GPRESSAVG: 3811900 823.652 -163.519 -31.9394 -155.203 206.832 81.7097 -30.8409 89.4006 -1007.63 ENERGY: 3811900 6480.8596 12234.9546 4951.0122 251.6140 -113216.9516 1210.3670 0.5654 0.0000 35356.8676 -52730.7112 309.7749 -88087.5788 -52547.3441 310.3238 -12610.1742 -158.6919 457325.5785 12.5569 7.6166 SMD 3812000 -10.6674 -6.13243 -32.4358 0 0 -106.378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3812000 -10989 -717.759 219.825 -717.759 -11524.8 9.12628 226.237 -2.02342 -13805.2 GPRESSURE: 3812000 1123.92 -410.334 45.3737 -384.385 496.506 36.0541 82.9213 148.302 -1473.74 PRESSAVG: 3812000 957.774 -200.236 61.6693 -200.236 212.807 7.27835 66.4745 -5.87497 -1142.29 GPRESSAVG: 3812000 968.651 -198.216 52.2511 -196.835 208.02 9.52186 65.4692 -3.29388 -1143.63 TIMING: 3812000 CPU: 1032.04, 0.0235633/step Wall: 1032.04, 0.0235633/step, 1.23053 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3812000 6348.9105 12236.2636 5028.8680 249.3632 -113059.2591 1059.1573 0.7217 0.0000 35389.7055 -52746.2693 310.0626 -88135.9748 -52558.8540 309.5698 -12106.3359 48.8929 455786.1834 9.4310 11.0136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3812000 WRITING COORDINATES TO DCD FILE AT STEP 3812000 WRITING COORDINATES TO RESTART FILE AT STEP 3812000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3812000 FINISHED WRITING RESTART VELOCITIES SMD 3812100 -10.4546 -5.88485 -32.872 0 -0 44.8261 PRESSURE: 3812100 -10740.3 -445.252 -151.134 -445.252 -11772.5 363.958 -137.956 344.778 -12733.1 GPRESSURE: 3812100 1372.95 -248.96 19.3028 -202.661 589.227 312.724 36.1626 311.052 -944.898 PRESSAVG: 3812100 953.286 -165.863 37.0778 -165.863 207.091 79.9813 50.0386 64.9295 -1139.73 GPRESSAVG: 3812100 942.945 -170.997 52.789 -166.55 217.038 78.741 51.9612 73.0185 -1148.87 ENERGY: 3812100 6427.9774 12455.1811 5051.5504 252.1942 -113258.4047 1181.5425 1.8699 0.0000 35071.8593 -52816.2298 307.2778 -87888.0891 -52632.7891 310.2654 -11748.6419 339.0938 455300.5492 6.8816 3.7027 SMD 3812200 -10.1674 -6.26793 -32.938 0 -0 67.3849 PRESSURE: 3812200 -11186.4 -243.745 -149.216 -243.745 -12276.9 403.157 -140.03 387.7 -13072.2 GPRESSURE: 3812200 811.964 -346.103 92.94 -247.322 239.532 291.1 -134.554 278.611 -1149.34 PRESSAVG: 3812200 951.532 -142.231 -80.6518 -142.231 298.89 178.188 -69.6267 163.338 -1167.54 GPRESSAVG: 3812200 960.234 -135.47 -85.1719 -158.138 297.903 183.996 -71.654 153.111 -1167.38 ENERGY: 3812200 6359.6108 12190.9745 5001.7250 240.1147 -113271.7202 1106.5740 1.4078 0.0000 35553.6361 -52817.6772 311.4988 -88371.3132 -52631.6840 309.9905 -12178.4963 -32.6139 455247.5407 27.6269 30.2519 LDB: ============= START OF LOAD BALANCING ============== 1044.94 LDB: ============== END OF LOAD BALANCING =============== 1044.94 SMD 3812300 -10.3854 -6.36369 -32.819 0 -0 25.6936 PRESSURE: 3812300 -11130.4 84.7783 24.1761 84.7783 -11964.3 124.298 30.0312 121.504 -13056.7 GPRESSURE: 3812300 619.461 129.043 141.014 139.956 190.74 297.836 141.103 264.006 -1219.45 PRESSAVG: 3812300 806.475 -142.353 29.965 -142.353 182.677 148.167 37.0907 138.278 -1049.92 GPRESSAVG: 3812300 812.075 -144.707 28.3465 -140.585 179.064 143.021 30.311 131.499 -1046.29 ENERGY: 3812300 6367.8156 12212.0364 5019.0485 264.5772 -112977.2048 882.1337 0.3843 0.0000 35394.0806 -52837.1285 310.1009 -88231.2091 -52645.3003 309.7177 -12050.4379 -136.4168 455833.7416 -20.2549 -18.3845 LDB: ============= START OF LOAD BALANCING ============== 1047.31 LDB: TIME 1047.31 LOAD: AVG 1.62112 MAX 1.68769 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33728 LDB: TIME 1047.31 LOAD: AVG 1.62112 MAX 1.68769 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33728 LDB: ============== END OF LOAD BALANCING =============== 1047.31 SMD 3812400 -10.4766 -5.77324 -32.1753 0 0 -198.27 PRESSURE: 3812400 -11174.8 405.525 -206.973 405.525 -12167.3 -109.844 -201.727 -114.459 -12992.2 GPRESSURE: 3812400 791.411 299.684 -72.1239 153.721 -170.04 -130.469 -128.446 -24.0493 -1219.81 PRESSAVG: 3812400 861.041 -36.5696 29.4003 -36.5696 172.261 131.768 35.6135 133.394 -964.424 GPRESSAVG: 3812400 849.928 -23.9299 20.8223 -37.3105 178.261 130.74 54.0466 142.394 -953.18 ENERGY: 3812400 6479.7354 12070.1349 4952.1055 249.7430 -112899.7265 799.1895 0.8898 0.0000 35432.0361 -52915.8922 310.4335 -88347.9284 -52731.1977 309.4188 -12111.4356 -199.4780 456834.4572 22.9596 25.0031 SMD 3812500 -10.3101 -6.24102 -32.2069 0 0 -187.644 PRESSURE: 3812500 -11591.7 -145.192 -328.829 -145.192 -12231.6 286.226 -330.201 277.896 -13259.9 GPRESSURE: 3812500 404.436 -176.746 -147.69 -198.3 162.663 214.278 -118.115 193.827 -1218.13 PRESSAVG: 3812500 807.257 -95.9044 28.2696 -95.9044 281.203 83.0874 27.6116 75.3696 -1050.38 GPRESSAVG: 3812500 815.299 -104.066 42.9001 -88.5864 287.414 81.8149 8.70123 82.3741 -1060.24 ENERGY: 3812500 6449.4783 12320.6202 4945.8184 236.5119 -113159.1305 1014.1212 1.1565 0.0000 35348.6254 -52842.7986 309.7027 -88191.4240 -52652.9331 309.1954 -12361.0819 -217.0117 456159.3007 12.6945 14.1583 SMD 3812600 -10.1362 -6.56098 -32.2578 0 0 -170.293 PRESSURE: 3812600 -10475.7 47.322 143.106 47.322 -11751.4 486.53 142.447 471.294 -12780.8 GPRESSURE: 3812600 1632.85 -75.8873 12.0555 36.0135 1006.87 357.821 54.5219 337.704 -523.087 PRESSAVG: 3812600 747.348 -147.549 -104.054 -147.549 374.969 160.984 -105.37 151.18 -1070.3 GPRESSAVG: 3812600 748.041 -149.033 -103.582 -150.287 377.745 156.155 -99.1123 151.057 -1071.26 ENERGY: 3812600 6284.6316 12199.7073 4983.8787 261.7729 -113263.8886 1407.6728 1.0282 0.0000 35334.7614 -52790.4357 309.5812 -88125.1971 -52604.7238 309.8669 -11669.3027 705.5440 455370.0233 17.3382 18.1739 SMD 3812700 -9.92842 -6.24534 -32.5974 0 0 -52.6778 PRESSURE: 3812700 -11376.7 -192.845 -53.9422 -192.845 -12103 258.946 -49.0165 246.944 -12972.2 GPRESSURE: 3812700 813.209 -170.214 -16.1644 -128.737 379.775 108.792 238.387 232.446 -815.268 PRESSAVG: 3812700 830.807 -113.099 -7.39837 -113.099 366.213 127.745 -6.18506 112.793 -1136.98 GPRESSAVG: 3812700 836.448 -115.321 -10.1216 -112.313 360.094 121.445 -9.16908 117.414 -1130.1 ENERGY: 3812700 6351.4588 12369.9807 5010.7953 256.4991 -113456.2386 1459.5832 1.2115 0.0000 35288.5533 -52718.1567 309.1764 -88006.7100 -52524.2069 310.3493 -12150.6483 125.9054 454929.9107 20.0118 22.1482 SMD 3812800 -10.4123 -6.13036 -32.3749 0 0 -130.301 PRESSURE: 3812800 -11680.5 -238.906 92.5327 -238.906 -12438.4 515.414 104.23 502.492 -13095.1 GPRESSURE: 3812800 721.889 -96.3728 304.497 149.444 110.548 351.068 183.041 324.782 -906.782 PRESSAVG: 3812800 909.011 -186.655 15.9371 -186.655 267.919 175.346 25.2351 160.77 -1102.34 GPRESSAVG: 3812800 898.4 -182.514 5.30896 -186.022 263.083 186.231 35.1173 146.683 -1103.29 ENERGY: 3812800 6322.4535 12354.9805 4956.5448 239.6268 -113333.1232 1276.4353 2.5899 0.0000 35465.4916 -52715.0009 310.7266 -88180.4924 -52531.5240 310.4613 -12404.6592 -24.7819 456273.7749 24.8618 19.3991 SMD 3812900 -10.3163 -5.93647 -32.0774 0 0 -234.017 PRESSURE: 3812900 -11045.7 -400.491 -284.974 -400.491 -12163.3 37.9113 -276.308 30.7007 -12377.5 GPRESSURE: 3812900 1250.19 -379.084 -54.1995 -202.148 334.062 151.558 133.166 94.5465 -203.384 PRESSAVG: 3812900 743.516 -158.334 3.02666 -158.334 146.813 96.309 14.9147 88.5407 -989.535 GPRESSAVG: 3812900 753.423 -176.232 14.3343 -147.068 151.29 105.77 16.0511 82.9057 -1004.21 ENERGY: 3812900 6288.6050 12354.1980 5009.7574 257.2128 -113068.7132 1352.3057 1.5326 0.0000 35025.1403 -52779.9614 306.8685 -87805.1017 -52593.1504 310.1268 -11862.1861 460.2904 456377.0626 -33.0686 -33.1662 SMD 3813000 -10.3772 -5.83147 -32.5517 0 0 -69.5692 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3813000 -11603.1 -464.026 -138.148 -464.026 -12423.5 -218.088 -130.637 -222.8 -13174 GPRESSURE: 3813000 400.222 -519.968 -1.49775 -256.339 -266.159 -140.409 18.4916 164.113 -1058.95 PRESSAVG: 3813000 764.3 -143.627 95.7022 -143.627 268.22 58.3603 102.504 49.0559 -964.847 GPRESSAVG: 3813000 754.135 -124.777 92.2547 -162.602 260.512 41.6198 100.36 64.119 -959.255 TIMING: 3813000 CPU: 1055.55, 0.0235085/step Wall: 1055.55, 0.0235085/step, 1.22114 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3813000 6386.1485 12294.6788 4981.1624 261.6137 -113156.9794 1352.9318 1.5207 0.0000 35037.2941 -52841.6294 306.9750 -87878.9236 -52660.0630 308.7825 -12400.2107 -308.2968 458206.0711 22.5573 18.4640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3813000 WRITING COORDINATES TO DCD FILE AT STEP 3813000 WRITING COORDINATES TO RESTART FILE AT STEP 3813000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3813000 FINISHED WRITING RESTART VELOCITIES SMD 3813100 -10.6919 -5.84101 -32.3882 0 0 -126.739 PRESSURE: 3813100 -10812.5 174.95 -233.02 174.95 -11545.3 149.093 -219.551 154.675 -12773.6 GPRESSURE: 3813100 1483.37 183.614 -258.162 49.425 669.702 176.539 -13.8465 70.3709 -621.251 PRESSAVG: 3813100 896.306 -33.2915 -100.779 -33.2915 138.02 64.4686 -89.7114 63.792 -1014.37 GPRESSAVG: 3813100 903.629 -40.4677 -97.4073 -27.2439 137.7 63.8712 -97.7661 53.6247 -1008.75 ENERGY: 3813100 6342.2845 12200.5230 4987.7908 232.5756 -113471.6659 1531.8625 2.6000 0.0000 35365.8501 -52808.1794 309.8536 -88174.0295 -52618.4121 308.9242 -11710.4548 510.6070 456937.2047 6.6510 10.8584 SMD 3813200 -10.4477 -5.83531 -32.2253 0 0 -183.673 PRESSURE: 3813200 -11764.4 -388.714 -138.313 -388.714 -12039.5 451.145 -128.262 447.678 -12836.2 GPRESSURE: 3813200 771.444 -189.635 82.6475 -511.562 189.567 153.591 -72.1662 154.79 -795.546 PRESSAVG: 3813200 747.85 -130.421 -76.7578 -130.421 220.794 62.1634 -64.9138 66.8817 -1025.75 GPRESSAVG: 3813200 742.978 -125.287 -83.3039 -129.989 230.417 59.6987 -65.7887 75.8987 -1017.9 ENERGY: 3813200 6429.2079 12311.9609 5009.9629 236.3844 -113585.1261 1487.0923 1.1010 0.0000 35309.4144 -52800.0025 309.3591 -88109.4169 -52620.6158 309.7334 -12213.3791 55.1549 457410.0989 -19.0363 -14.8364 SMD 3813300 -10.5751 -6.13991 -32.1402 0 0 -213.591 PRESSURE: 3813300 -11995.1 -162.297 -211.057 -162.297 -12329 343.293 -207.35 335.17 -12850.5 GPRESSURE: 3813300 754.382 58.4217 -99.645 -113.387 154.571 104.739 -13.6255 203.351 -760.471 PRESSAVG: 3813300 746.535 -239.346 -56.3677 -239.346 179.794 188.296 -49.6102 180.278 -963.658 GPRESSAVG: 3813300 737.745 -236.027 -50.816 -235.339 180.863 198.949 -51.4709 175.895 -967.822 ENERGY: 3813300 6473.5482 12272.5518 5000.8636 242.7278 -113563.0241 1597.1198 0.9193 0.0000 35173.2688 -52802.0248 308.1663 -87975.2936 -52623.0152 310.3399 -12391.5280 49.4940 456936.6902 -12.4430 -16.4043 SMD 3813400 -10.6561 -6.3453 -32.4269 0 0 -114.33 PRESSURE: 3813400 -11931.4 -248.794 -221.333 -248.794 -11930.3 394.942 -206.818 394.348 -12756.2 GPRESSURE: 3813400 597.715 -93.5623 -100.822 -218.255 396.704 19.2235 75.5739 107.353 -992.325 PRESSAVG: 3813400 732.319 -151.402 -12.1416 -151.402 285.179 151.181 -1.4948 143.575 -952.923 GPRESSAVG: 3813400 740.072 -156.916 -15.583 -148.929 282.174 154.775 5.13453 148.371 -966.16 ENERGY: 3813400 6336.2383 12300.3089 4915.6208 247.9918 -113215.4384 1152.6989 1.6755 0.0000 35523.6782 -52737.2259 311.2364 -88260.9041 -52550.9685 310.0597 -12205.9364 0.6982 457346.3971 21.5250 18.6951 SMD 3813500 -9.88076 -6.35561 -32.3225 0 0 -150.945 PRESSURE: 3813500 -11082.8 -71.8292 56.7698 -71.8292 -11284 202.237 67.0109 186.406 -12427.9 GPRESSURE: 3813500 1295.45 -75.446 265.263 102.315 750.475 116.125 86.4905 136.859 -434.273 PRESSAVG: 3813500 688.468 -78.1585 -3.97808 -78.1585 340.507 212.878 9.57206 204.597 -1031.54 GPRESSAVG: 3813500 682.305 -83.3386 13.289 -77.1382 339.599 210.321 1.7883 195.155 -1018.74 ENERGY: 3813500 6438.7007 12258.4039 4957.4348 266.2572 -113593.5183 1482.9021 2.5599 0.0000 35376.5485 -52810.7113 309.9473 -88187.2598 -52632.4195 310.1836 -11598.2495 537.2175 456077.5584 -0.8537 1.0550 SMD 3813600 -9.70668 -6.65254 -32.4961 0 0 -90.9709 PRESSURE: 3813600 -10983.3 -279.303 -86.962 -279.303 -11302.1 189.436 -79.0008 170.168 -12327.7 GPRESSURE: 3813600 1241.42 -76.9388 29.608 -100.129 807.678 482.286 71.0299 86.0506 -357.023 PRESSAVG: 3813600 658.709 -121.18 36.742 -121.18 331.496 72.0127 45.2928 55.3244 -987.757 GPRESSAVG: 3813600 662.772 -111.865 16.8365 -127.883 324.167 80.6569 42.9153 57.3708 -987.208 ENERGY: 3813600 6398.8446 12290.7893 5009.8993 254.4962 -113319.9860 1204.7187 3.1837 0.0000 35414.3720 -52743.6821 310.2787 -88158.0541 -52561.0089 310.0187 -11537.7080 564.0258 455660.7666 0.8162 -0.0896 SMD 3813700 -10.1918 -6.83764 -32.3753 0 0 -133.28 PRESSURE: 3813700 -11184.8 -73.5504 -473.971 -73.5504 -12613.2 224.606 -474.145 221.926 -13050.7 GPRESSURE: 3813700 579.593 -127.114 -280.826 -0.420751 18.0348 203.366 -291.298 162.332 -999.383 PRESSAVG: 3813700 813.626 -133.629 -69.5943 -133.629 132.867 180.259 -64.3641 169.207 -875.286 GPRESSAVG: 3813700 814.886 -132.843 -69.8607 -139.626 147.585 175.186 -59.5358 170.895 -886.233 ENERGY: 3813700 6387.8212 12291.7186 5002.1091 240.8277 -113076.6932 1132.8995 2.3068 0.0000 35345.7917 -52673.2186 309.6778 -88019.0103 -52482.3652 309.9638 -12282.9345 -133.9184 456911.2010 23.7356 25.4126 SMD 3813800 -10.6325 -6.1393 -32.2627 0 0 -172.751 PRESSURE: 3813800 -11186.2 -470.919 -192.918 -470.919 -12388.6 -107.12 -186.351 -99.1622 -13097.9 GPRESSURE: 3813800 905.422 -316 16.8003 -386.891 -77.8981 -59.997 -45.8624 -43.4945 -927.672 PRESSAVG: 3813800 735.992 -154.946 -56.2913 -154.946 197.94 75.0611 -51.7284 79.6832 -937.699 GPRESSAVG: 3813800 731.846 -155.837 -54.8155 -149.614 197.753 67.7924 -45.0055 81.115 -928.641 ENERGY: 3813800 6433.9444 12361.3015 4987.0709 256.1301 -113513.7456 1225.1162 2.6116 0.0000 35617.6788 -52629.8921 312.0599 -88247.5709 -52446.8152 311.5450 -12224.2629 -33.3827 456214.7125 -1.2558 0.3192 SMD 3813900 -10.8272 -6.03012 -32.5965 0 0 -57.1337 PRESSURE: 3813900 -11072.1 -680.15 102.927 -680.15 -12748.8 -36.0869 95.114 -42.3715 -13004.3 GPRESSURE: 3813900 995.732 -468.068 273.543 -505.533 -243.49 47.9293 74.0378 9.53757 -854.432 PRESSAVG: 3813900 797.759 -140.134 39.5056 -140.134 175.763 129.726 38.3435 132.444 -979.962 GPRESSAVG: 3813900 806.2 -139.71 33.8732 -145.319 165.558 133.765 36.7264 129.942 -975.285 ENERGY: 3813900 6363.3697 12293.5666 5020.2627 242.9279 -113327.8347 1221.4612 1.8512 0.0000 35428.6989 -52755.6966 310.4042 -88184.3955 -52566.7662 310.9532 -12275.0682 -34.0633 455303.4312 -2.1469 -1.1754 SMD 3814000 -10.4786 -5.93895 -33.0542 0 -0 101.502 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3814000 -12071.5 -228.593 197.433 -228.593 -12656.3 450.4 193.118 438.455 -13186.7 GPRESSURE: 3814000 458.199 -312.676 216.412 -150.521 41.0991 434.999 240.902 233.879 -1107.21 PRESSAVG: 3814000 808.991 -227.95 26.7709 -227.95 252.685 146.841 21.1887 138.127 -1064.4 GPRESSAVG: 3814000 810.937 -230.233 35.5492 -226.981 258.71 147.733 14.8274 141.638 -1075.52 TIMING: 3814000 CPU: 1079.05, 0.0235058/step Wall: 1079.05, 0.0235058/step, 1.21447 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3814000 6391.0712 12151.8854 5045.0570 248.5685 -113358.4586 1181.4991 2.3239 0.0000 35489.4164 -52848.6372 310.9362 -88338.0536 -52663.1066 310.6055 -12638.1518 -202.6384 455766.3149 -0.9091 -1.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3814000 WRITING COORDINATES TO DCD FILE AT STEP 3814000 WRITING COORDINATES TO RESTART FILE AT STEP 3814000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3814000 FINISHED WRITING RESTART VELOCITIES SMD 3814100 -10.2519 -5.78953 -32.9438 0 -0 62.8217 PRESSURE: 3814100 -11614 -234.726 275.916 -234.726 -11495.5 332.166 274.471 320.266 -12824.5 GPRESSURE: 3814100 899.77 21.0843 225.819 -209.537 797.131 189.488 136.253 83.5341 -663.559 PRESSAVG: 3814100 779.469 -236.658 62.6316 -236.658 312.919 117.436 59.238 104.823 -1064.68 GPRESSAVG: 3814100 769.395 -232.666 51.8807 -228.459 300.41 116.977 64.7337 102.541 -1062.15 ENERGY: 3814100 6428.8850 12234.2618 5027.0923 258.8890 -113492.2688 1426.7799 2.8229 0.0000 35449.1880 -52664.3502 310.5837 -88113.5382 -52482.5893 310.8437 -11978.0017 344.4474 455409.9250 9.2369 2.5529 SMD 3814200 -9.93137 -6.36515 -32.7853 0 -0 7.38291 PRESSURE: 3814200 -11384.3 -70.5922 158.811 -70.5922 -12068.7 -179.759 162.671 -180.861 -13367.1 GPRESSURE: 3814200 738.839 -92.2559 243.09 81.6239 4.21537 -263.367 238.77 -287.62 -1304.55 PRESSAVG: 3814200 728.691 -135.762 81.3752 -135.762 264.342 144.822 81.8158 138.944 -1022.04 GPRESSAVG: 3814200 732.403 -139.64 90.2733 -132.883 270.001 144.444 69.8195 143.016 -1017.79 ENERGY: 3814200 6470.9352 12277.4878 5046.4802 267.1641 -112876.1886 895.2926 2.6467 0.0000 35286.6421 -52629.5398 309.1596 -87916.1819 -52443.0248 310.7351 -12273.3950 -187.1646 455895.1319 -9.6706 -5.1269 SMD 3814300 -10.3121 -6.27161 -32.8348 0 -0 24.2468 PRESSURE: 3814300 -10866.2 -213.721 -146.906 -213.721 -11996.5 218.533 -148.182 203.404 -13531.2 GPRESSURE: 3814300 1085.4 -157.254 60.6452 -130.106 286.557 395.997 126.009 107.342 -1329.92 PRESSAVG: 3814300 872.702 -62.1837 50.4974 -62.1837 271.444 127.314 51.0679 120.051 -1165.21 GPRESSAVG: 3814300 868.351 -69.5066 46.5259 -73.2178 273.638 122.925 65.2559 117.712 -1166.94 ENERGY: 3814300 6435.1863 12418.9770 5034.7430 260.3180 -113126.3372 1131.5428 2.4815 0.0000 35147.8942 -52695.1944 307.9440 -87843.0886 -52520.7450 310.4856 -12131.3057 14.0134 455413.5186 -7.0228 -8.3155 SMD 3814400 -10.7176 -6.0323 -32.5515 0 0 -74.5201 PRESSURE: 3814400 -11585.4 -113.169 -189.61 -113.169 -12076.3 367.891 -181.739 354.984 -13413.1 GPRESSURE: 3814400 641.64 -177.252 -33.609 -78.6208 257.417 229.159 70.7771 118.824 -1056.24 PRESSAVG: 3814400 795.587 -150.855 -30.4824 -150.855 384.446 94.1424 -28.4677 78.3697 -1092.69 GPRESSAVG: 3814400 801.487 -152.275 -20.9392 -155.23 378.264 109.112 -29.0878 65.1367 -1095.74 ENERGY: 3814400 6405.3603 12415.5068 4987.3656 268.5917 -113656.8335 1272.9759 2.8612 0.0000 35578.9178 -52725.2541 311.7203 -88304.1719 -52538.3167 311.3473 -12358.2518 -52.3947 455090.3337 29.1157 28.0024 SMD 3814500 -10.1706 -5.88826 -32.4773 0 0 -100.63 PRESSURE: 3814500 -11775.2 -582.436 -35.4443 -582.436 -12701.6 -304.163 -39.0879 -315.04 -13857.4 GPRESSURE: 3814500 370.691 -345.487 115.31 -422.358 -320.383 -168.045 -25.9637 -265.076 -1425.21 PRESSAVG: 3814500 785.418 -78.8952 -24.3085 -78.8952 363.454 148.061 -20.8074 137.915 -1150.3 GPRESSAVG: 3814500 787.8 -78.4064 -33.2011 -72.1726 367.499 140.394 -14.906 150.519 -1144.46 ENERGY: 3814500 6339.1750 12254.0183 5075.6133 246.1713 -113572.5519 1358.2533 2.4098 0.0000 35552.4614 -52744.4495 311.4886 -88296.9108 -52558.7863 310.9873 -12778.0802 -458.3013 455752.9126 -0.4747 3.6123 SMD 3814600 -9.72072 -5.415 -32.7701 0 -0 0.722764 PRESSURE: 3814600 -11141.7 -465.882 -393.507 -465.882 -11851.6 262.066 -394.031 236.86 -13252.4 GPRESSURE: 3814600 1089.27 -95.7049 -282.323 -250.344 239.275 79.4028 -246.977 208.798 -875.79 PRESSAVG: 3814600 847.443 -228.733 -31.6658 -228.733 280.847 222.591 -36.1904 201.186 -1115.03 GPRESSAVG: 3814600 845.411 -220.486 -22.4126 -218.772 277.218 234.638 -48.7196 207.777 -1111.49 ENERGY: 3814600 6404.6814 12404.1243 5085.8662 244.3351 -113419.5112 1226.7968 3.3896 0.0000 35334.7791 -52715.5388 309.5814 -88050.3179 -52533.0835 310.6798 -12081.8824 150.9195 456392.5269 4.4209 3.7144 SMD 3814700 -9.6247 -5.76834 -33.0053 0 -0 82.077 PRESSURE: 3814700 -11345.4 -178.635 -277.956 -178.635 -11367.8 164.55 -283.826 149.229 -12706.4 GPRESSURE: 3814700 1002.14 -196.944 -129.19 49.0808 703.691 -68.8695 -187.466 61.5418 -420.2 PRESSAVG: 3814700 794.829 -239.927 -69.5745 -239.927 262.088 188.862 -74.6597 165.033 -1039.95 GPRESSAVG: 3814700 794.36 -240.15 -75.9208 -255.185 255.753 176.065 -60.5755 156.262 -1049.61 ENERGY: 3814700 6360.2886 12378.6979 5023.9725 250.6829 -113332.8116 1271.9436 2.9730 0.0000 35272.0984 -52772.1548 309.0322 -88044.2532 -52585.4407 310.1426 -11806.5705 428.5429 456450.5320 5.6566 0.1668 SMD 3814800 -10.0518 -6.30965 -32.7488 0 0 -7.37099 PRESSURE: 3814800 -11377.4 -282.604 -298.218 -282.604 -11898.4 8.66468 -301.961 -6.00699 -13342 GPRESSURE: 3814800 970.354 -373.6 -92.1114 -271.796 340.388 -66.6411 -154.866 44.9315 -1365.99 PRESSAVG: 3814800 852.622 -64.4105 -74.3304 -64.4105 274.813 106.537 -79.6671 91.0085 -1136.3 GPRESSAVG: 3814800 844.499 -71.9108 -80.8837 -50.6193 288.564 96.1531 -85.8989 89.7639 -1138.42 ENERGY: 3814800 6494.0395 12221.2917 5067.4018 241.6269 -113168.2788 1246.1432 2.2879 0.0000 35199.7162 -52695.7716 308.3980 -87895.4878 -52517.4071 310.0123 -12205.9491 -18.4170 456630.8033 -2.9545 -1.7850 SMD 3814900 -10.6087 -6.11147 -32.8873 0 -0 40.4054 PRESSURE: 3814900 -11001.6 -356.891 34.6403 -356.891 -11487.1 92.5031 30.1558 103.175 -12978.4 GPRESSURE: 3814900 752.972 -123.18 -19.6309 -173.797 535.008 132.169 55.8278 227.808 -1041.42 PRESSAVG: 3814900 763.585 -135.921 -73.3291 -135.921 380.141 39.4511 -79.5577 37.1794 -1080.23 GPRESSAVG: 3814900 766.534 -135.42 -64.6842 -132.26 374.979 53.7427 -84.085 30.3568 -1080.58 ENERGY: 3814900 6397.8294 12241.7561 5060.6612 263.9035 -113168.8883 1143.4390 1.6973 0.0000 35330.5246 -52729.0773 309.5441 -88059.6019 -52540.5856 309.9183 -11822.3271 82.1871 456157.4606 21.1656 20.3118 SMD 3815000 -10.5844 -6.59326 -32.5112 0 0 -90.5986 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3815000 -10792.8 -490.599 -215.443 -490.599 -11326 336.85 -220.426 338.438 -12858.9 GPRESSURE: 3815000 1024.08 -282.105 -88.5383 -382.392 699.84 48.8382 -92.7584 279.011 -942.02 PRESSAVG: 3815000 774.826 -179.029 -30.0082 -179.029 358.387 96.3095 -37.635 103.535 -1216.46 GPRESSAVG: 3815000 774.1 -165.154 -32.838 -198.455 356.195 96.8488 -33.3399 107.779 -1210.99 TIMING: 3815000 CPU: 1102.81, 0.0237535/step Wall: 1102.81, 0.0237535/step, 1.22066 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3815000 6320.0816 12403.6119 5044.5323 245.2626 -113611.0202 1364.5699 1.4470 0.0000 35514.7606 -52716.7542 311.1582 -88231.5149 -52527.5440 310.3370 -11659.2408 260.6329 456024.7190 -27.7501 -26.8983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3815000 WRITING COORDINATES TO DCD FILE AT STEP 3815000 WRITING COORDINATES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART VELOCITIES SMD 3815100 -10.3512 -6.26306 -32.5401 0 0 -80.9154 PRESSURE: 3815100 -11225.1 -332.826 80.3468 -332.826 -12080.3 435.483 73.5762 429.559 -12550.8 GPRESSURE: 3815100 879.589 -288.58 140.617 -250.814 212.911 333.707 -68.2917 280.133 -1072.51 PRESSAVG: 3815100 935.971 -201.788 -44.0331 -201.788 292.2 139.389 -49.7432 138.458 -1167.93 GPRESSAVG: 3815100 936.53 -204.857 -37.9306 -189.058 313.197 136.851 -53.5688 134.622 -1170.84 ENERGY: 3815100 6451.6654 12250.5755 5042.3403 247.2652 -112955.9696 1024.3169 0.9300 0.0000 35315.2652 -52623.6111 309.4104 -87938.8763 -52439.2810 310.4562 -11952.0776 6.6634 457658.2931 20.0822 26.2944 SMD 3815200 -10.1354 -6.56697 -32.6087 0 0 -57.4227 PRESSURE: 3815200 -11444.8 -161.596 -34.4335 -161.596 -11954.2 154.24 -38.6752 155.647 -13001.5 GPRESSURE: 3815200 715.25 -59.6155 1.16014 67.3608 214.472 134.435 124.386 22.7066 -1384.19 PRESSAVG: 3815200 805.939 -171.369 -26.1545 -171.369 290.931 116.577 -31.7419 113.176 -1130.73 GPRESSAVG: 3815200 808.285 -171.573 -28.5494 -168.361 282.405 104.965 -25.9466 135.908 -1127.03 ENERGY: 3815200 6421.4497 12306.1528 5054.1914 243.4575 -113313.6568 1263.7789 0.3781 0.0000 35486.0819 -52538.1665 310.9070 -88024.2484 -52347.3954 311.3390 -12133.5022 -151.4908 456412.5801 -11.2871 -12.1142 SMD 3815300 -10.2237 -6.6384 -32.1212 0 0 -227.139 PRESSURE: 3815300 -11061.8 -36.6933 -161.939 -36.6933 -11696.4 141.043 -156.931 141.915 -12993.5 GPRESSURE: 3815300 1113.63 -50.8198 -6.19336 -156.151 619.554 22.8295 -26.436 50.554 -910.838 PRESSAVG: 3815300 724.03 -112.51 99.693 -112.51 369.401 226.674 101.971 229.27 -1111.18 GPRESSAVG: 3815300 729.832 -118.003 93.6437 -121.185 370.693 230.838 116.196 223.954 -1107.07 ENERGY: 3815300 6439.2355 12301.8758 5110.9496 245.4369 -113266.3768 1268.5309 0.6314 0.0000 35378.5267 -52521.1900 309.9646 -87899.7167 -52339.9854 311.2001 -11917.2571 274.1165 456525.5303 -5.9179 -2.1801 SMD 3815400 -10.1189 -5.85285 -32.1249 0 0 -226.183 PRESSURE: 3815400 -11498.6 -129.446 136.436 -129.446 -11823.6 28.8488 144.089 23.6548 -13247.4 GPRESSURE: 3815400 860.195 -1.11756 -46.6935 33.4842 301.502 -121.422 215.079 -39.1555 -1119.69 PRESSAVG: 3815400 819.683 -80.8234 10.318 -80.8234 389.713 187.172 16.4517 185.759 -1121.72 GPRESSAVG: 3815400 815.465 -82.5347 12.2352 -78.9249 390.269 183.141 -9.42285 175.891 -1118.35 ENERGY: 3815400 6474.8302 12321.6031 5035.4884 264.5871 -113336.6698 1278.6661 0.9813 0.0000 35465.3969 -52495.1167 310.7258 -87960.5135 -52311.5222 311.4074 -12189.8403 14.0008 457511.9723 29.2257 29.1268 SMD 3815500 -9.85259 -6.40511 -32.4552 0 0 -111.776 PRESSURE: 3815500 -11822.8 -62.5367 -88.8926 -62.5367 -11962.7 151.399 -81.929 145.524 -12958.4 GPRESSURE: 3815500 652.403 -45.506 -149.004 125.343 348.507 13.1287 -95.5165 65.4365 -947.418 PRESSAVG: 3815500 741.887 -107.676 174.821 -107.676 443.108 170.786 182.735 165.513 -1182.57 GPRESSAVG: 3815500 735.449 -101.864 170.945 -100.634 445.275 178.046 179.252 164.582 -1183.78 ENERGY: 3815500 6371.6102 12293.7107 5046.1607 243.2691 -113194.5774 1251.2819 0.9123 0.0000 35498.8367 -52488.7957 311.0187 -87987.6325 -52307.6148 311.8398 -12247.9858 17.8305 456975.0074 0.8087 -1.0178 SMD 3815600 -9.49732 -6.61095 -32.7006 0 0 -26.8881 PRESSURE: 3815600 -11746.7 78.4236 -138.825 78.4236 -11717.1 -12.4971 -135.919 -28.309 -14125.2 GPRESSURE: 3815600 767.056 17.0733 -124.361 143.464 514.526 101.303 -178.39 301.959 -1657.57 PRESSAVG: 3815600 705.776 -31.1372 21.7206 -31.1372 482.245 217.632 26.4943 205.573 -1105.48 GPRESSAVG: 3815600 712.185 -32.2093 24.461 -44.7964 474.409 212.66 34.1868 209.32 -1110.97 ENERGY: 3815600 6454.4598 12290.5729 5074.4261 263.9154 -113082.3138 1279.8671 0.6878 0.0000 35264.7593 -52453.6256 308.9679 -87718.3849 -52264.0910 311.0615 -12529.6487 -125.3283 456224.0322 27.5132 25.2077 SMD 3815700 -9.46561 -6.82884 -33.0792 -0 -0 104.299 PRESSURE: 3815700 -11422.4 -25.6566 149.192 -25.6566 -11973.2 -3.36096 154.461 -9.86082 -13459.2 GPRESSURE: 3815700 694.49 171.991 231.526 -11.8342 489.554 207.741 -4.09225 217.845 -1020.67 PRESSAVG: 3815700 784.818 34.3521 43.5798 34.3521 435.2 164.289 45.6138 154.582 -1175.34 GPRESSAVG: 3815700 777.31 23.7656 41.8476 24.1999 423.022 165.765 48.3641 154.147 -1170.58 ENERGY: 3815700 6464.8682 12320.1957 5029.6163 233.1907 -113012.3302 1188.7041 0.5686 0.0000 35267.9675 -52507.2192 308.9960 -87775.1867 -52327.8934 310.4915 -12284.9360 54.4593 456523.6006 14.8933 9.9166 SMD 3815800 -9.44473 -6.89938 -32.9583 -0 -0 61.9235 PRESSURE: 3815800 -11412.2 -135.398 144.314 -135.398 -12070.3 -84.4473 150.422 -97.6243 -13147.1 GPRESSURE: 3815800 880.863 -85.2703 223.935 -193.286 220.181 -24.7628 43.7672 -2.13876 -858.616 PRESSAVG: 3815800 761.793 -22.9502 60.475 -22.9502 286.428 38.6835 68.4687 25.6424 -1044.5 GPRESSAVG: 3815800 771.528 -25.7155 65.3743 -1.05316 298.526 40.3422 72.175 17.4872 -1051.89 ENERGY: 3815800 6446.6609 12313.1850 5029.1854 249.6025 -113387.7648 1284.0653 1.5687 0.0000 35464.8869 -52598.6101 310.7213 -88063.4971 -52412.9717 310.7940 -12209.8677 80.8095 455913.6809 1.2419 6.0559 SMD 3815900 -9.55921 -6.3887 -32.9255 -0 -0 50.1823 PRESSURE: 3815900 -11832.9 76.2515 3.97318 76.2515 -12326.3 444.212 7.15184 438.963 -13271.8 GPRESSURE: 3815900 287.42 -91.9343 -6.35031 -10.7223 -132.387 453.568 -60.42 433.659 -1085.05 PRESSAVG: 3815900 694.168 -84.9239 -17.6701 -84.9239 304.051 120.276 -11.5751 111.426 -1003.06 GPRESSAVG: 3815900 692.695 -68.2452 -26.2275 -87.7913 305.971 128.647 -6.19744 115.676 -1001.19 ENERGY: 3815900 6403.9876 12320.2575 5090.4531 266.3459 -113041.2412 1166.3239 0.5891 0.0000 35254.8299 -52538.4542 308.8809 -87793.2841 -52358.1502 310.3561 -12476.9945 -310.0043 456622.4864 -1.6142 -0.8428 SMD 3816000 -9.6381 -5.93262 -32.7282 0 0 -18.6768 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3816000 -11656.9 21.1628 -77.2925 21.1628 -12016.3 12.8616 -74.1294 2.87196 -13438.4 GPRESSURE: 3816000 683.687 -212.444 34.2171 -221.285 311.618 -12.5412 -27.0658 -86.6272 -1229.51 PRESSAVG: 3816000 757.219 8.34187 -78.0285 8.34187 392.514 88.6287 -74.9208 83.5633 -1129.17 GPRESSAVG: 3816000 752.281 13.0884 -74.6787 7.38335 393.591 79.3564 -78.9308 95.8434 -1130.68 TIMING: 3816000 CPU: 1126.4, 0.023594/step Wall: 1126.4, 0.023594/step, 1.20591 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3816000 6460.7687 12221.6566 5088.6351 247.0510 -113098.2597 1179.7435 1.2999 0.0000 35310.7119 -52588.3930 309.3705 -87899.1049 -52405.2941 310.5100 -12370.5079 -78.0691 456582.3412 6.8536 5.0629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3816000 WRITING COORDINATES TO DCD FILE AT STEP 3816000 WRITING COORDINATES TO RESTART FILE AT STEP 3816000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3816000 FINISHED WRITING RESTART VELOCITIES SMD 3816100 -9.38618 -6.23911 -32.5948 0 0 -65.3803 PRESSURE: 3816100 -11181.1 294.641 -169.113 294.641 -11960.1 170.854 -165.89 167.761 -13121 GPRESSURE: 3816100 732.02 37.7805 -39.7923 235.322 173.299 185.659 -8.26821 153.306 -1218.99 PRESSAVG: 3816100 752.304 34.2968 -30.9706 34.2968 455.837 77.0729 -27.5872 68.7517 -1200.92 GPRESSAVG: 3816100 749.055 25.4599 -23.7862 44.0427 446.471 73.7738 -29.8949 61.0138 -1194.29 ENERGY: 3816100 6381.3256 12266.9478 4986.3536 244.4363 -113133.9334 1176.5684 0.4310 0.0000 35435.6686 -52642.2022 310.4653 -88077.8708 -52456.0232 310.6512 -12087.4175 -104.5571 455702.0990 2.4062 0.4107 SMD 3816200 -9.83869 -6.91638 -33.1716 0 -0 134.657 PRESSURE: 3816200 -11047 -80.5344 -259.993 -80.5344 -11959.6 160.908 -257.129 149.081 -13329.6 GPRESSURE: 3816200 791.147 -60.7388 -181.731 -90.6159 272.067 -104.53 -159.375 13.4465 -1055.59 PRESSAVG: 3816200 732.937 15.5062 -15.5286 15.5062 395.227 76.2348 -8.9973 69.0494 -1167.04 GPRESSAVG: 3816200 738.242 8.59943 -11.5259 17.3761 400.763 77.6103 0.341777 75.0453 -1173.28 ENERGY: 3816200 6463.8992 12336.1007 5061.2752 276.5727 -113131.7916 1217.0822 1.7416 0.0000 35173.4577 -52601.6622 308.1680 -87775.1199 -52418.7529 310.0792 -12112.0798 2.5428 455711.4608 -12.9588 -11.4251 LDB: ============= START OF LOAD BALANCING ============== 1139.32 LDB: ============== END OF LOAD BALANCING =============== 1139.32 SMD 3816300 -9.91349 -7.18307 -33.3222 0 -0 186.625 PRESSURE: 3816300 -11297.3 252.275 317.456 252.275 -12158.1 466.938 317.607 451.616 -13384.2 GPRESSURE: 3816300 848.297 181.636 29.4777 55.3314 93.1321 210.577 204.088 265.841 -1041.6 PRESSAVG: 3816300 862.805 -99.5087 -102.345 -99.5087 356.087 162.567 -101.336 149.168 -1151.16 GPRESSAVG: 3816300 860.361 -85.9909 -110.653 -110.405 367.128 152.092 -109.393 153.749 -1144.25 ENERGY: 3816300 6425.2691 12332.0073 5030.7661 273.9411 -113219.6729 1121.0842 1.8238 0.0000 35412.5361 -52622.2450 310.2626 -88034.7811 -52434.9456 309.8461 -12279.8341 -33.3913 456494.0038 22.5766 27.7463 LDB: ============= START OF LOAD BALANCING ============== 1141.69 LDB: TIME 1141.69 LOAD: AVG 1.62294 MAX 1.68972 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33934 LDB: TIME 1141.69 LOAD: AVG 1.62294 MAX 1.68972 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33934 LDB: ============== END OF LOAD BALANCING =============== 1141.69 SMD 3816400 -9.42426 -7.41422 -33.1728 -0 -0 134.384 PRESSURE: 3816400 -11348.5 -71.104 -303.116 -71.104 -12482.6 307.467 -312.76 306.356 -13413.8 GPRESSURE: 3816400 826.5 -98.1818 -269.495 -55.162 225.09 84.9745 -336.938 284.386 -1182.45 PRESSAVG: 3816400 938.115 16.3228 28.3607 16.3228 292.417 173.268 23.2529 166.189 -1269.17 GPRESSAVG: 3816400 935.592 20.2795 26.0634 18.3889 290.942 185.725 21.4497 151.347 -1270.28 ENERGY: 3816400 6404.6446 12250.9287 5045.6349 257.7360 -113411.9674 1473.7402 1.5847 0.0000 35268.4402 -52709.2580 309.0001 -87977.6982 -52531.2372 310.5318 -12414.9573 -43.6216 456086.5331 -12.8777 -14.5826 SMD 3816500 -9.23208 -7.43091 -33.2214 -0 -0 150.912 PRESSURE: 3816500 -11320.6 -356.606 -291.481 -356.606 -12212.9 291.955 -299.659 299.237 -13309.1 GPRESSURE: 3816500 745.783 -92.0573 -246.968 -94.6276 462.716 191.112 -195.768 338.465 -1241.02 PRESSAVG: 3816500 717.761 -127.06 -10.0532 -127.06 442.86 157.427 -22.3953 159.82 -1119.2 GPRESSAVG: 3816500 717.98 -130.844 -4.6585 -127.363 439.454 162.454 -28.2957 148.999 -1124.62 ENERGY: 3816500 6435.7120 12260.1748 5045.5512 262.8812 -112985.9421 1194.4750 1.7310 0.0000 35164.0117 -52621.4052 308.0852 -87785.4169 -52444.0234 310.3551 -12280.8847 -10.8396 456956.9491 13.8074 10.9367 SMD 3816600 -9.51687 -7.20522 -33.2407 -0 -0 157.263 PRESSURE: 3816600 -11348 -423.763 271.471 -423.763 -12172.4 283.556 272.822 284.533 -13220.1 GPRESSURE: 3816600 868.641 -146.11 187.075 -203.288 494.368 248.772 153.578 88.593 -799.243 PRESSAVG: 3816600 771.65 -37.968 8.79431 -37.968 358.393 111.628 9.04312 113.558 -1136.9 GPRESSAVG: 3816600 777.119 -39.9072 0.928942 -36.5937 355.426 109.763 19.1069 121.437 -1140.2 ENERGY: 3816600 6450.5844 12285.2712 5015.3663 250.6886 -113230.4500 1334.7657 0.5372 0.0000 35279.4579 -52613.7787 309.0967 -87893.2366 -52427.5494 309.7463 -12246.8283 187.9217 456764.5557 -2.2869 -2.5533 SMD 3816700 -9.78275 -6.64302 -33.1201 0 -0 115.02 PRESSURE: 3816700 -10811.4 79.0253 266.936 79.0253 -11476.9 264.079 268.418 264.835 -12607.5 GPRESSURE: 3816700 1047.17 162.851 11.143 144.841 940.449 74.4384 -7.73686 80.4159 -675.929 PRESSAVG: 3816700 738.123 21.4582 101.499 21.4582 393.986 186.584 104.203 186.757 -1139.9 GPRESSAVG: 3816700 735.849 15.5156 102.656 16.1425 384.492 188.118 99.0983 187.659 -1135.98 ENERGY: 3816700 6408.5544 12212.3869 5024.2845 239.6320 -113395.0378 1296.3821 0.8131 0.0000 35527.5604 -52685.4243 311.2704 -88212.9847 -52498.6079 310.6905 -11631.9476 437.2315 455861.4777 -2.5966 -5.2117 SMD 3816800 -9.82488 -6.29346 -32.4803 0 0 -107.597 PRESSURE: 3816800 -11400.9 -95.968 91.6046 -95.968 -12511.2 349.944 97.8809 349.29 -13314.6 GPRESSURE: 3816800 625.467 -131.321 99.3127 -116.341 100.234 292.771 68.128 305.501 -1280.1 PRESSAVG: 3816800 631.652 -11.2601 47.0328 -11.2601 426.498 170.858 49.4512 170.982 -1033.78 GPRESSAVG: 3816800 635.923 -22.9992 39.2509 -15.6803 434.681 170.489 51.2746 172.488 -1036.41 ENERGY: 3816800 6480.8197 12235.3364 5077.0244 235.0149 -113293.3197 1088.8932 0.8325 0.0000 35535.8501 -52639.5485 311.3430 -88175.3986 -52451.6728 310.8942 -12408.9172 -184.7999 456221.7902 8.1241 11.3973 SMD 3816900 -9.74535 -6.49157 -32.7207 0 0 -24.4307 PRESSURE: 3816900 -11290.8 441.941 47.9892 441.941 -11565.9 510.183 53.7697 494.002 -13120.4 GPRESSURE: 3816900 841.335 408.219 42.7522 372.877 623.106 448.97 85.7512 332.886 -1062.95 PRESSAVG: 3816900 794.766 123.828 84.5998 123.828 401.525 161.432 91.4172 152.101 -1091.8 GPRESSAVG: 3816900 786.561 136.776 91.6897 133.532 405.045 162.913 97.7745 147.923 -1088.19 ENERGY: 3816900 6450.4374 12289.6248 5001.4126 238.6693 -113041.4342 1112.9552 2.2216 0.0000 35457.1356 -52488.9776 310.6534 -87946.1133 -52303.3784 310.4890 -11992.3745 133.8298 455883.7209 34.8309 34.4730 SMD 3817000 -9.73139 -6.69954 -33.0486 0 -0 89.1412 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3817000 -11876.6 -389.073 541.111 -389.073 -12714.1 80.77 542.996 67.3286 -13766.7 GPRESSURE: 3817000 139.445 -179.751 288.343 -237.51 -462.678 112.785 240.736 78.4892 -1969.56 PRESSAVG: 3817000 806.889 -78.9384 114.488 -78.9384 244.759 121.675 118.966 103.413 -1172.18 GPRESSAVG: 3817000 808.419 -76.8012 116.215 -82.391 241.145 123.295 109.548 94.1828 -1172.68 TIMING: 3817000 CPU: 1149.93, 0.0235338/step Wall: 1149.93, 0.0235339/step, 1.1963 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3817000 6412.1561 12284.7587 5049.5550 251.1016 -112993.4625 911.7103 2.2210 0.0000 35605.9663 -52475.9936 311.9573 -88081.9599 -52291.3699 310.9655 -12785.8001 -764.2639 457022.6683 -40.1785 -41.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3817000 WRITING COORDINATES TO DCD FILE AT STEP 3817000 WRITING COORDINATES TO RESTART FILE AT STEP 3817000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3817000 FINISHED WRITING RESTART VELOCITIES SMD 3817100 -9.70372 -6.68612 -33.3291 0 -0 186.227 PRESSURE: 3817100 -11259.5 -735.603 521.6 -735.603 -11902.9 273.705 515.028 269.697 -12709.7 GPRESSURE: 3817100 1145.52 -314.576 148.262 -502.983 453.285 254.743 178.56 88.6495 -832.302 PRESSAVG: 3817100 763.702 -116.451 46.2666 -116.451 290.546 206.732 42.4151 198.015 -1126.98 GPRESSAVG: 3817100 774.328 -107.013 35.2073 -115.275 289.457 192.709 43.9827 211.554 -1129.55 ENERGY: 3817100 6432.7626 12423.2885 5005.1886 261.5218 -113219.6402 1266.6028 2.1441 0.0000 35354.8356 -52473.2963 309.7571 -87828.1319 -52282.7114 311.3594 -11957.3576 255.5024 456223.0578 -24.2435 -21.9202 SMD 3817200 -9.56422 -6.17272 -33.1098 -0 -0 109.702 PRESSURE: 3817200 -11475.3 -471.272 157.002 -471.272 -11946.4 222.574 148.326 221.661 -13165.8 GPRESSURE: 3817200 939.056 -92.6668 159.874 -232.862 270.863 38.5082 54.1037 -17.9158 -1205.76 PRESSAVG: 3817200 792.041 -147.055 93.2564 -147.055 337.178 214.431 85.0679 211.687 -1089.27 GPRESSAVG: 3817200 793.817 -149.23 109.545 -145.009 338.559 230.31 86.3891 196.954 -1089.26 ENERGY: 3817200 6432.6943 12402.2866 5045.9866 243.6522 -113321.2944 1241.9119 2.2846 0.0000 35365.6510 -52586.8271 309.8518 -87952.4781 -52403.3330 310.9531 -12195.8273 1.3866 456410.8770 13.3168 14.3719 SMD 3817300 -10.2369 -6.24271 -32.9374 0 -0 49.471 PRESSURE: 3817300 -12125.4 -123.788 435.223 -123.788 -11539.5 124.959 425.629 120.042 -13163.4 GPRESSURE: 3817300 326.541 -67.4218 215.765 -4.96775 497.522 -20.3175 218.8 -11.0582 -921.883 PRESSAVG: 3817300 676.959 -138.864 69.614 -138.864 380.686 183.928 60.8642 180.74 -1153.09 GPRESSAVG: 3817300 662.47 -146.137 56.9077 -143.194 381.22 178.64 72.3276 197.493 -1149.34 ENERGY: 3817300 6496.8762 12251.7639 5076.9129 256.4536 -113263.8844 1137.8719 2.3572 0.0000 35394.0527 -52647.5959 310.1007 -88041.6486 -52469.5006 310.4540 -12276.0952 -32.6065 455740.3430 -31.8150 -35.2177 SMD 3817400 -10.4375 -6.67548 -33.2439 0 -0 155.598 PRESSURE: 3817400 -11540.1 -449.434 407.41 -449.434 -11489.5 511.755 392.036 494.279 -12812.7 GPRESSURE: 3817400 784.358 -355.512 177.095 -123.685 499.27 381.313 239.686 210.917 -799.773 PRESSAVG: 3817400 709.54 -175.199 48.8498 -175.199 484.584 244.457 36.7733 233.315 -1128.77 GPRESSAVG: 3817400 709.412 -174.008 58.4147 -178.839 488.399 251.245 34.8546 233.813 -1133.57 ENERGY: 3817400 6458.0039 12264.9245 5024.2170 267.3029 -113034.7901 1120.1014 2.2743 0.0000 35205.8246 -52692.1413 308.4515 -87897.9660 -52507.1522 310.4631 -11947.4353 161.2847 456046.4285 21.7836 21.4149 SMD 3817500 -10.0562 -6.12107 -32.7676 0 0 -10.218 PRESSURE: 3817500 -11614.4 -395.567 289.117 -395.567 -12282.6 181.973 277.918 168.176 -13390.9 GPRESSURE: 3817500 659.388 -11.4494 148.248 -185.433 69.3616 -56.8623 165.273 1.26412 -1227.23 PRESSAVG: 3817500 695.5 -126.853 129.256 -126.853 402.981 136.282 117.253 118.267 -1086.39 GPRESSAVG: 3817500 698.493 -126.745 124.573 -114.869 405.676 128.219 111.98 111.078 -1082.45 ENERGY: 3817500 6518.7099 12262.9098 5065.3048 258.0987 -113002.9174 1081.5733 1.5258 0.0000 35126.9593 -52687.8357 307.7606 -87814.7950 -52504.7994 309.2950 -12429.3064 -166.1599 456143.7765 4.0304 7.2387 SMD 3817600 -9.77068 -6.23808 -33.2802 0 -0 167.498 PRESSURE: 3817600 -10922.9 -302.032 -11.7679 -302.032 -11501.3 143.644 -18.9469 129.076 -12930.4 GPRESSURE: 3817600 1261.48 -21.2699 124.05 -11.9238 655.965 141.504 103.386 202.311 -883.379 PRESSAVG: 3817600 785.294 -128.226 -30.2205 -128.226 360.743 68.529 -38.9649 54.4471 -1072.6 GPRESSAVG: 3817600 785.492 -130.499 -25.014 -141.494 358.776 74.1936 -51.3924 51.0139 -1078.08 ENERGY: 3817600 6319.5071 12349.7293 5062.7914 251.3538 -113339.9778 1206.9956 0.8720 0.0000 35460.8802 -52687.8484 310.6862 -88148.7286 -52504.0326 310.5261 -11784.8541 344.6873 456603.7369 24.4780 22.0642 SMD 3817700 -9.99894 -6.38839 -33.1984 0 -0 138.767 PRESSURE: 3817700 -11586.4 -252.743 -643.493 -252.743 -11939.9 96.1252 -648.242 85.0879 -13868.8 GPRESSURE: 3817700 501.728 47.3323 -409.272 -123.426 317.738 122.727 -366.862 162.23 -1591.08 PRESSAVG: 3817700 801.631 -207.332 87.2284 -207.332 388.063 128.974 81.3162 116.039 -1146.63 GPRESSAVG: 3817700 804.401 -203.861 76.4956 -204.066 384.278 132.854 92.4816 120.694 -1143.33 ENERGY: 3817700 6424.8634 12220.4016 4995.8438 253.5203 -113081.8636 1104.9008 1.3603 0.0000 35280.6515 -52800.3218 309.1071 -88080.9733 -52617.5624 309.8508 -12465.0331 -257.2063 456704.0802 14.3532 15.1145 SMD 3817800 -10.2466 -5.9641 -33.0987 0 -0 103.758 PRESSURE: 3817800 -11802.4 196.209 -164.571 196.209 -12507.7 -350.235 -164.441 -353.458 -12951.2 GPRESSURE: 3817800 342.279 141.495 10.7194 226.073 46.1194 -36.7628 106.415 -159.616 -957.811 PRESSAVG: 3817800 706.728 -149.974 24.041 -149.974 256.893 58.9323 21.1572 48.4575 -1063.22 GPRESSAVG: 3817800 703.641 -159.246 27.3689 -151.095 261.405 51.5901 21.9207 49.8815 -1066.05 ENERGY: 3817800 6385.4619 12172.0347 5013.5065 260.3263 -112871.7505 1008.9790 2.1699 0.0000 35174.5241 -52854.7482 308.1773 -88029.2722 -52670.0230 309.2084 -12420.4613 -189.8043 458034.6943 -33.1989 -33.6680 SMD 3817900 -10.0804 -6.0531 -32.987 0 -0 64.6182 PRESSURE: 3817900 -11278.4 -160.509 253.789 -160.509 -11910.9 245.501 242.437 240.539 -12721.7 GPRESSURE: 3817900 773.809 -109.916 26.0753 -82.7972 568.166 236.449 310.326 225.119 -886.764 PRESSAVG: 3817900 728.492 -121.209 46.4283 -121.209 332.332 86.3634 39.1151 83.1992 -1044.49 GPRESSAVG: 3817900 732.693 -123.676 46.6512 -124.584 320.057 76.4819 38.7949 91.3475 -1051.55 ENERGY: 3817900 6365.2478 12272.7739 5062.1729 243.3507 -113187.1863 1121.2582 2.4416 0.0000 35227.2045 -52892.7368 308.6389 -88119.9413 -52699.8940 308.4218 -11970.3432 151.7371 456768.0762 5.4442 0.3987 SMD 3818000 -9.95126 -6.18117 -33.1678 0 -0 127.082 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3818000 -11403.2 -466.78 -91.1189 -466.78 -11816.2 565.699 -89.617 565.636 -13164.3 GPRESSURE: 3818000 499.786 -157.784 -216.449 -254.407 295.794 399.313 105.919 385.505 -1332.99 PRESSAVG: 3818000 837.984 -71.6484 -76.0961 -71.6484 346.925 114.997 -82.9648 112.326 -1221.19 GPRESSAVG: 3818000 829.874 -63.6424 -81.805 -69.0121 349.339 111.833 -81.4048 105.766 -1209.13 TIMING: 3818000 CPU: 1173.42, 0.0234899/step Wall: 1173.42, 0.0234899/step, 1.18754 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3818000 6345.7365 12276.3819 5013.4938 233.2737 -113125.8121 1087.1276 1.6040 0.0000 35352.9707 -52815.2237 309.7407 -88168.1945 -52626.7201 309.0377 -12127.9038 -179.1353 457780.4839 -12.0942 -9.9732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3818000 WRITING COORDINATES TO DCD FILE AT STEP 3818000 WRITING COORDINATES TO RESTART FILE AT STEP 3818000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3818000 FINISHED WRITING RESTART VELOCITIES SMD 3818100 -9.91799 -5.98094 -33.0867 0 -0 98.5611 PRESSURE: 3818100 -11048.7 -346.763 -102.993 -346.763 -12144.4 66.401 -107.595 62.4502 -12993.7 GPRESSURE: 3818100 1010 -285.675 108.277 -350.873 -255.227 -42.1133 14.7606 -24.3581 -1150.13 PRESSAVG: 3818100 831.571 -73.0476 -12.0112 -73.0476 291.526 131.31 -13.961 125.515 -1036.96 GPRESSAVG: 3818100 836.166 -70.8201 -7.79478 -75.6739 302.309 145.761 -20.4071 118.086 -1033.48 ENERGY: 3818100 6390.4497 12204.9803 5035.3763 237.7272 -113284.8502 1266.4732 0.7203 0.0000 35390.5891 -52758.5341 310.0703 -88149.1232 -52571.8713 309.8321 -12062.2745 -131.7861 457254.1197 28.7113 34.9970 SMD 3818200 -9.8326 -5.73142 -32.9839 0 -0 62.497 PRESSURE: 3818200 -10752.4 -336.787 -233.174 -336.787 -11794.4 97.3328 -236.432 88.8014 -13025.7 GPRESSURE: 3818200 1262.29 -276.754 -200.078 -316.82 438.615 85.0906 -47.1521 144.844 -715.624 PRESSAVG: 3818200 912.144 -61.6292 -48.1956 -61.6292 206.144 -24.8733 -51.2406 -30.4921 -1151.72 GPRESSAVG: 3818200 910.84 -57.2662 -46.2044 -61.1303 201.062 -35.9089 -43.351 -17.3243 -1145.46 ENERGY: 3818200 6357.0250 12258.3400 5114.5868 255.3407 -113420.9093 1327.9167 1.1462 0.0000 35331.7020 -52774.8520 309.5544 -88106.5540 -52591.8414 309.8469 -11857.5137 328.4265 457358.2392 -11.1444 -11.1852 SMD 3818300 -10.1981 -5.93736 -33.0478 0 -0 84.3489 PRESSURE: 3818300 -11513.9 -220.301 -215.055 -220.301 -12137.2 -13.8287 -216.2 -24.9911 -13503.8 GPRESSURE: 3818300 624.162 -167.789 -218.512 -81.6418 26.4788 11.8227 -136.485 53.5183 -1155.51 PRESSAVG: 3818300 901.656 -102.768 -4.22708 -102.768 224.9 64.9349 -7.31806 58.5035 -1167.38 GPRESSAVG: 3818300 908.202 -116.889 -12.3341 -103.84 223.773 76.98 -0.169309 49.0766 -1175.03 ENERGY: 3818300 6450.0531 12119.9086 5042.7466 250.0284 -113426.0244 1380.4871 0.8433 0.0000 35354.8375 -52827.1198 309.7571 -88181.9574 -52639.8494 309.6077 -12384.9723 -168.2896 457391.4741 -13.6072 -14.3531 SMD 3818400 -10.3294 -6.51361 -33.143 0 -0 117.072 PRESSURE: 3818400 -11719.3 22.2834 239.244 22.2834 -12235.1 -139.678 240.325 -149.822 -13414.3 GPRESSURE: 3818400 700.175 92.2249 204.99 141.358 49.94 -231.775 38.1601 -76.4965 -1167.43 PRESSAVG: 3818400 862.268 -181.034 -56.4605 -181.034 301.623 35.855 -57.9284 22.3626 -1047.36 GPRESSAVG: 3818400 864.219 -169.671 -58.5347 -180.057 301.225 36.4647 -55.9028 23.777 -1051.51 ENERGY: 3818400 6500.4390 12334.1703 5071.9864 234.4561 -113124.3658 1197.4037 0.7577 0.0000 35011.6191 -52773.5334 306.7500 -87785.1525 -52599.5575 309.5981 -12456.2379 -139.1063 457990.7124 38.8445 37.9768 SMD 3818500 -10.6343 -6.16906 -33.1759 0 -0 128.153 PRESSURE: 3818500 -11904.1 -206.542 196.14 -206.542 -11778.6 -20.7877 195.76 -23.91 -13611.1 GPRESSURE: 3818500 619.053 -101.647 198.107 -78.3981 535.106 -36.9015 136.877 -161.755 -1431.24 PRESSAVG: 3818500 809.346 -207.001 41.0057 -207.001 307.012 64.0652 41.4779 56.5958 -1200.56 GPRESSAVG: 3818500 810.082 -207.391 55.3248 -198.735 303.953 60.234 31.3296 51.3901 -1202.43 ENERGY: 3818500 6476.4839 12401.5079 5023.4628 252.3891 -113357.5218 1240.5509 0.4050 0.0000 35201.7750 -52760.9472 308.4161 -87962.7222 -52580.2092 310.1228 -12431.3039 -92.3596 456835.2433 -28.0667 -29.4641 SMD 3818600 -10.1937 -5.85167 -33.0536 0 -0 85.3253 PRESSURE: 3818600 -10873.1 26.1231 24.5299 26.1231 -11479.9 265.777 24.4698 258.27 -12888.4 GPRESSURE: 3818600 1405.5 -25.2568 38.2129 145.58 738.6 161.673 -81.2786 200.623 -806.902 PRESSAVG: 3818600 787.931 -74.1839 -0.677029 -74.1839 335.342 48.9489 0.158614 44.6584 -1130.73 GPRESSAVG: 3818600 780.912 -80.6417 -1.34756 -86.547 337.038 52.1248 1.00548 54.02 -1132.99 ENERGY: 3818600 6454.2428 12221.9840 5002.0332 250.5348 -113367.0487 1349.3461 1.4511 0.0000 35292.8253 -52794.6314 309.2138 -88087.4567 -52614.1890 309.8736 -11747.1332 445.7323 455901.7558 -2.4846 -5.0121 SMD 3818700 -9.76227 -6.08155 -33.3642 0 -0 192.88 PRESSURE: 3818700 -11281.3 -233.268 182.783 -233.268 -12368.1 130.072 186.251 121.459 -13327.9 GPRESSURE: 3818700 848.688 -111.129 341.157 -55.8185 -277.018 140.357 285.147 80.2135 -1221.96 PRESSAVG: 3818700 750.894 -44.2777 41.0896 -44.2777 286.579 106.203 44.5303 98.9124 -990.012 GPRESSAVG: 3818700 751.455 -47.6355 42.0578 -22.1838 289.923 100.16 40.8998 92.0801 -990.194 ENERGY: 3818700 6408.0580 12257.8091 5035.5965 250.9776 -113227.4018 1196.3501 1.0354 0.0000 35222.0986 -52855.4765 308.5941 -88077.5751 -52669.1416 309.4806 -12325.7483 -216.7643 457263.0613 15.8204 17.0615 SMD 3818800 -9.73694 -5.97306 -33.6103 0 -0 278.032 PRESSURE: 3818800 -11880.8 -198.332 -223.858 -198.332 -11356.2 98.8415 -221.416 91.4618 -13327.5 GPRESSURE: 3818800 514.816 -226.417 62.0009 -120.901 398.682 190.728 65.4996 117.078 -1300.9 PRESSAVG: 3818800 697.236 17.9339 -133.095 17.9339 275.963 21.8497 -130.873 17.6939 -1076.41 GPRESSAVG: 3818800 710.772 20.8087 -132.412 -4.57855 281.437 26.4449 -122.289 11.6256 -1074.1 ENERGY: 3818800 6413.6817 12116.2692 5039.7122 255.0194 -113433.7278 1190.3525 0.6070 0.0000 35449.3990 -52968.6868 310.5856 -88418.0858 -52781.0671 309.4474 -12188.1618 -129.1326 456845.1827 -34.4051 -27.2976 SMD 3818900 -9.73737 -6.07497 -33.1072 0 -0 102.901 PRESSURE: 3818900 -11270.7 293.559 77.5736 293.559 -11126 -174.266 86.2889 -177.427 -13659.9 GPRESSURE: 3818900 946.936 182.888 232.745 64.5546 687.327 8.5904 302.404 25.1077 -1530.32 PRESSAVG: 3818900 740.623 -26.7483 201.637 -26.7483 489.446 0.511333 206.052 -4.51584 -1169.9 GPRESSAVG: 3818900 736.454 -22.6902 196.008 -21.7523 488.825 -3.46197 200.24 2.16413 -1167.14 ENERGY: 3818900 6308.9979 12164.6780 5052.1357 231.9984 -113489.6003 1376.0064 0.8583 0.0000 35385.0761 -52969.8496 310.0220 -88354.9257 -52784.8423 309.7119 -12018.8313 34.6494 456764.0580 20.0554 19.3802 SMD 3819000 -9.78757 -6.24184 -32.9203 0 -0 37.6079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3819000 -11794.9 -252.769 -230.753 -252.769 -11635 -316.779 -231.266 -333.768 -13903.6 GPRESSURE: 3819000 543.032 -136.488 6.56818 -109.874 530.696 -124.52 -23.6892 -70.8822 -1473.09 PRESSAVG: 3819000 813.419 -48.8172 22.6859 -48.8172 493.2 148.989 25.8825 139.353 -1307.68 GPRESSAVG: 3819000 805.963 -44.8218 17.2788 -45.5649 488.89 156.94 24.7295 140.91 -1306.86 TIMING: 3819000 CPU: 1196.95, 0.0235304/step Wall: 1196.95, 0.0235304/step, 1.18306 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3819000 6466.6478 12235.2691 4995.2609 248.5605 -113246.4650 1222.0033 0.9176 0.0000 35095.2425 -52982.5633 307.4827 -88077.8059 -52798.3076 309.5300 -12444.4998 -133.1219 457649.1665 -0.3534 -4.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3819000 WRITING COORDINATES TO DCD FILE AT STEP 3819000 WRITING COORDINATES TO RESTART FILE AT STEP 3819000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3819000 FINISHED WRITING RESTART VELOCITIES SMD 3819100 -10.4282 -6.64629 -33.0379 0 -0 78.1297 PRESSURE: 3819100 -10913.9 -358.041 -295.376 -358.041 -11819.4 -28.0058 -291.311 -37.3621 -13153.9 GPRESSURE: 3819100 1272.46 -100.656 -13.5508 -241.118 368.633 -115.443 117.758 75.1384 -1072.21 PRESSAVG: 3819100 797.087 -1.66698 -17.9306 -1.66698 454.901 57.6425 -16.9861 46.6564 -1226.53 GPRESSAVG: 3819100 801.803 -3.90258 -8.10455 5.48693 453.755 52.0897 -21.8801 40.8083 -1227.87 ENERGY: 3819100 6213.5156 12328.7243 5044.0581 255.8902 -113490.8124 1238.9813 0.6377 0.0000 35399.2826 -53009.7227 310.1465 -88409.0052 -52817.3658 309.0895 -11962.4053 189.6274 457056.0760 8.4865 9.2288 SMD 3819200 -10.6375 -6.62015 -32.9903 0 -0 61.2532 PRESSURE: 3819200 -11923.9 -137.573 -261.192 -137.573 -11263 96.8537 -261.085 84.8888 -13368 GPRESSURE: 3819200 310.364 220.982 9.03452 158.741 759.179 -23.5272 -0.716752 133.096 -1439.93 PRESSAVG: 3819200 739.767 -61.3542 -120.85 -61.3542 533.694 113.419 -119.414 101.824 -1200.32 GPRESSAVG: 3819200 734.311 -64.5149 -120.777 -71.678 528.569 107.615 -116.469 101.086 -1200.9 ENERGY: 3819200 6346.6964 12347.8377 4991.9583 231.2586 -113392.3244 1391.3892 1.2802 0.0000 35095.7326 -52986.1715 307.4870 -88081.9040 -52797.8505 309.1209 -12184.9485 -123.4621 457592.7943 24.3790 20.6592 SMD 3819300 -9.92813 -6.29535 -33.081 0 -0 92.3976 PRESSURE: 3819300 -11738.7 84.9493 -75.2305 84.9493 -11771.8 -15.0248 -69.239 -26.7812 -13853.7 GPRESSURE: 3819300 506.428 64.9354 -88.6495 92.731 221.607 -9.34729 160.342 111.749 -1681.73 PRESSAVG: 3819300 643.513 -75.1854 -36.8705 -75.1854 528.59 127.601 -32.7375 113.293 -1191.85 GPRESSAVG: 3819300 649.971 -71.8812 -37.3331 -72.6901 528.35 134.933 -30.3718 109.978 -1191.61 ENERGY: 3819300 6468.7011 12238.6194 5004.0960 229.4758 -113177.6064 1149.3942 1.9941 0.0000 35055.3239 -53030.0019 307.1329 -88085.3258 -52846.0055 309.4275 -12454.7394 -317.8969 458610.1395 -6.5814 -4.4302 SMD 3819400 -9.30016 -6.21106 -33.1506 -0 -0 116.239 PRESSURE: 3819400 -11027.6 -116.751 -385.651 -116.751 -11177 77.1662 -376.927 68.8518 -13360.4 GPRESSURE: 3819400 722.181 -182.672 -219.422 -133.079 555.21 61.778 -83.1053 49.2953 -1288.07 PRESSAVG: 3819400 611.158 -35.6996 -98.0323 -35.6996 520.831 206.527 -91.5812 195.246 -1193.4 GPRESSAVG: 3819400 610.641 -40.1718 -92.9001 -32.0657 517.757 204.692 -91.546 202.921 -1185.47 ENERGY: 3819400 6331.0643 12305.8871 4989.9816 238.9053 -113488.0728 1355.6803 1.8880 0.0000 35191.6130 -53073.0533 308.3270 -88264.6663 -52892.3598 308.5177 -11855.0235 -3.5601 457723.0917 -20.4706 -19.0232 SMD 3819500 -9.41122 -6.42182 -33.2865 -0 -0 163.118 PRESSURE: 3819500 -11463.6 -47.9452 30.0241 -47.9452 -11236.9 117.96 30.0071 101.118 -13424.6 GPRESSURE: 3819500 686.266 -39.8371 212.344 -72.5044 759.519 50.6952 255.259 34.8689 -1077.78 PRESSAVG: 3819500 577.582 -23.5891 -67.683 -23.5891 430.88 86.5351 -62.8269 75.585 -1154.01 GPRESSAVG: 3819500 575.811 -19.9779 -72.5572 -28.4229 429.873 90.0162 -63.302 74.7393 -1155.1 ENERGY: 3819500 6542.9899 12164.2782 5018.0326 263.3600 -113440.9142 1240.4617 1.3758 0.0000 35255.5770 -52954.8389 308.8874 -88210.4159 -52773.2975 308.6759 -12041.7296 122.6675 457021.1070 -48.5174 -49.8062 SMD 3819600 -9.84961 -6.63514 -33.1691 0 -0 121.976 PRESSURE: 3819600 -11671.6 113.711 -278.791 113.711 -11696.3 -6.64288 -271.958 -15.3207 -13662.8 GPRESSURE: 3819600 601.272 170.948 -164.046 74.491 276.505 150.292 51.4441 -22.7709 -1546.73 PRESSAVG: 3819600 621.063 96.2036 -96.7531 96.2036 492.05 224.355 -94.3655 210.979 -1031.17 GPRESSAVG: 3819600 622.473 85.043 -95.2888 102.308 493.931 221.411 -81.5367 211.977 -1041.91 ENERGY: 3819600 6438.3422 12156.8118 4990.6755 253.1598 -113228.6550 1159.9127 1.0310 0.0000 35164.5949 -53064.1272 308.0903 -88228.7221 -52881.0362 308.8565 -12343.6011 -222.9855 457294.1250 27.3137 24.8328 SMD 3819700 -10.1614 -6.65146 -33.1674 0 -0 121.033 PRESSURE: 3819700 -11525.7 267.607 -355.838 267.607 -11171.3 161.421 -352.053 141.178 -13100.4 GPRESSURE: 3819700 787.876 93.3009 -232.341 275.194 781.318 348.738 49.9011 243.788 -1213.37 PRESSAVG: 3819700 543.644 31.7955 -134.208 31.7955 580.389 -7.2625 -128.657 -18.4519 -1128.82 GPRESSAVG: 3819700 542.24 37.5643 -134.847 23.2237 587.486 -4.41575 -137.769 -24.9983 -1129.92 ENERGY: 3819700 6383.5173 12138.9789 5055.8558 260.4910 -113513.0314 1340.6968 1.2822 0.0000 35295.2497 -53036.9597 309.2350 -88332.2094 -52848.2319 308.6899 -11932.4806 118.6097 456094.6860 -1.5954 -0.0650 SMD 3819800 -10.0605 -6.49736 -33.0347 0 -0 74.5938 PRESSURE: 3819800 -11134.1 108.649 -52.3086 108.649 -11080.1 -12.0985 -46.643 -39.1446 -13028.1 GPRESSURE: 3819800 1152.09 43.353 62.0026 293.259 708.713 110.382 -107.09 -67.7357 -997.924 PRESSAVG: 3819800 584.224 -7.41198 -103.969 -7.41198 491.703 9.55866 -98.4074 -13.9012 -1078.46 GPRESSAVG: 3819800 585.566 -4.77487 -106.394 -3.49624 492.161 5.56549 -102.39 -11.4706 -1073.28 ENERGY: 3819800 6394.3712 12343.7251 5061.7904 250.2043 -113398.7862 1238.4628 1.9428 0.0000 35167.6778 -52940.6120 308.1173 -88108.2898 -52754.8377 309.5538 -11747.4208 287.6273 456767.5956 -0.8441 1.4825 SMD 3819900 -9.85288 -6.75448 -33.0483 0 -0 78.9769 PRESSURE: 3819900 -11802.9 -237.011 -425.976 -237.011 -11162.8 33.739 -423.9 14.2393 -13212.8 GPRESSURE: 3819900 536.943 23.2852 -368.322 -119.316 552.957 92.4923 -411.952 105.46 -934.382 PRESSAVG: 3819900 638.692 25.0149 -107.662 25.0149 477.92 54.6692 -103.796 32.63 -1110.96 GPRESSAVG: 3819900 643.095 23.408 -116.369 28.8122 473.575 67.6577 -101.841 39.0558 -1106.83 ENERGY: 3819900 6449.9480 12221.3603 5051.4323 243.5682 -113348.3771 1132.2968 1.3021 0.0000 35233.0847 -53015.3848 308.6904 -88248.4694 -52829.0432 308.7769 -12059.4843 51.8390 456202.0646 1.8843 3.2813 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3820000 -10.0885 -6.86318 -33.1048 0 -0 98.2336 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3820000 -12152.3 1.76451 -289.083 1.76451 -11951.5 -71.6663 -291.59 -90.9217 -13659.8 GPRESSURE: 3820000 126.608 -81.7391 -118.495 -181.752 -58.451 -45.9529 -232.952 -197.912 -1461.26 PRESSAVG: 3820000 654.416 -66.9974 -156.746 -66.9974 532.499 -0.221732 -157.794 -17.6455 -1109.72 GPRESSAVG: 3820000 643.587 -68.1909 -154.761 -65.4767 537.24 -9.38576 -155.062 -24.7034 -1111.11 TIMING: 3820000 CPU: 1220.47, 0.0235126/step Wall: 1220.47, 0.0235126/step, 1.17563 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820000 6403.8303 12211.8709 4957.8359 268.0587 -113077.2080 928.6093 1.0998 0.0000 35291.4421 -53014.4609 309.2017 -88305.9031 -52826.6616 309.4684 -12587.8597 -464.3680 456404.7899 25.7328 23.2397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 WRITING COORDINATES TO DCD FILE AT STEP 3820000 WRITING COORDINATES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART VELOCITIES SMD 3820100 -10.4495 -6.47945 -33.2468 0 -0 147.237 PRESSURE: 3820100 -11663.4 -179.301 -300.184 -179.301 -11879.1 -28.2942 -304.3 -48.6404 -13255.9 GPRESSURE: 3820100 609.665 15.7676 -184.707 -24.0004 413.182 163.437 -129.68 27.8167 -947.531 PRESSAVG: 3820100 657.479 -143.904 -64.1724 -143.904 418.928 128.872 -68.4589 105.828 -1006.94 GPRESSAVG: 3820100 664.61 -144.736 -61.2556 -150.474 421.284 123.441 -70.5173 112.925 -1009.06 ENERGY: 3820100 6389.6735 12185.0338 4975.5849 243.8245 -113120.2773 960.4986 1.7608 0.0000 35393.5095 -52970.3918 310.0959 -88363.9013 -52786.1546 308.7064 -12266.1229 25.1051 455841.0236 23.1561 25.6112 SMD 3820200 -10.3726 -6.3797 -32.9729 0 -0 51.7202 PRESSURE: 3820200 -11269 -186.771 -92.2654 -186.771 -11837.3 -51.4274 -100.24 -68.8729 -13317.4 GPRESSURE: 3820200 763.668 -16.1765 -213.465 -8.17041 538.616 38.0916 -152.869 -154.975 -1097.99 PRESSAVG: 3820200 602.276 2.05033 -88.3846 2.05033 377.94 201.786 -96.2305 182.473 -1000.27 GPRESSAVG: 3820200 600.948 11.2216 -88.6057 8.51981 382.273 208.006 -95.7966 181.661 -1001.79 ENERGY: 3820200 6334.5190 12381.1344 4998.0453 274.2680 -113290.6585 1224.0223 1.4190 0.0000 35044.7241 -53032.5264 307.0401 -88077.2506 -52848.5834 308.8579 -12141.2349 68.0974 455512.6064 -6.6850 -6.1891 LDB: ============= START OF LOAD BALANCING ============== 1233.46 LDB: ============== END OF LOAD BALANCING =============== 1233.46 SMD 3820300 -10.2709 -6.24811 -33.0752 0 -0 86.9042 PRESSURE: 3820300 -11820.4 -37.6298 -46.2603 -37.6298 -12850.2 520.368 -46.2733 520.591 -13699.2 GPRESSURE: 3820300 204.366 138.524 119.302 -217.572 -167.03 419.843 -19.2084 167.091 -1459.49 PRESSAVG: 3820300 696.181 -7.74015 -135.365 -7.74015 438.312 202.729 -139.772 197.564 -1106.34 GPRESSAVG: 3820300 689.315 -9.46724 -126.531 -17.1787 426.918 205.411 -150.867 192.259 -1106.22 ENERGY: 3820300 6443.2141 12337.2351 5036.2034 244.3908 -113111.4925 904.9124 1.2466 0.0000 35037.3577 -53106.9324 306.9755 -88144.2902 -52917.0439 308.3453 -12789.9293 -474.0503 456556.9848 9.3847 3.3371 LDB: ============= START OF LOAD BALANCING ============== 1235.81 LDB: TIME 1235.81 LOAD: AVG 1.61028 MAX 1.65545 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32464 LDB: TIME 1235.81 LOAD: AVG 1.61028 MAX 1.65545 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32464 LDB: ============== END OF LOAD BALANCING =============== 1235.82 SMD 3820400 -10.2827 -6.35869 -33.198 0 -0 129.224 PRESSURE: 3820400 -11741.8 11.7178 -111.115 11.7178 -12090.4 364.797 -106.909 351.218 -13482.8 GPRESSURE: 3820400 648.512 100.368 -105.721 50.1874 481.953 214.556 -73.7357 213.583 -1237.06 PRESSAVG: 3820400 821.802 15.1401 -78.5105 15.1401 417.234 134.142 -75.55 130.085 -1147.03 GPRESSAVG: 3820400 823.079 8.42791 -80.0778 12.3618 420.328 130.587 -66.2106 125.13 -1143.94 ENERGY: 3820400 6332.4886 12171.1619 5053.9922 250.9378 -113320.3982 1211.6991 2.6883 0.0000 35201.5452 -53095.8852 308.4140 -88297.4304 -52907.4120 308.4991 -12438.3364 -35.5320 455557.1542 30.6674 33.1568 SMD 3820500 -10.022 -7.02591 -32.6871 0 0 -48.6126 PRESSURE: 3820500 -11560.3 -102.46 -90.9945 -102.46 -11234.3 436.87 -84.2781 425.151 -13075.2 GPRESSURE: 3820500 842.348 108.12 -128.842 25.3547 955.746 323.41 126.825 230.931 -835.969 PRESSAVG: 3820500 693.597 -6.95769 -40.2434 -6.95769 397.764 81.5376 -35.1223 68.9456 -1070.87 GPRESSAVG: 3820500 696.669 -12.8063 -38.3339 2.98673 385.168 89.0968 -34.9964 66.2667 -1074.15 ENERGY: 3820500 6428.9955 12172.0278 5009.0615 239.1269 -113372.5865 1056.6825 2.5524 0.0000 35322.4034 -53141.7365 309.4729 -88464.1398 -52962.4893 308.6365 -11956.5915 320.7085 455428.8682 6.8305 2.5636 SMD 3820600 -10.3454 -7.13569 -32.9492 0 -0 42.1031 PRESSURE: 3820600 -11308.4 -218.225 -157.616 -218.225 -11859.7 442.853 -149.945 418.553 -13391.7 GPRESSURE: 3820600 577.814 -60.1953 -62.6081 -92.1553 393.705 195.488 -88.5007 36.5858 -1107.57 PRESSAVG: 3820600 643.834 -106.235 -123.378 -106.235 468.002 166.331 -114.681 149.186 -1215.71 GPRESSAVG: 3820600 635.809 -97.5223 -130.572 -101.488 471.342 155.487 -111.976 157.34 -1211.61 ENERGY: 3820600 6392.0036 12141.6275 5037.5945 250.4279 -113346.1648 1204.9343 4.0818 0.0000 35137.1992 -53178.2959 307.8503 -88315.4951 -52990.1062 308.3898 -12186.6111 -45.3487 454801.6371 -34.6232 -34.8203 SMD 3820700 -10.3605 -6.47975 -33.0676 0 -0 82.8923 PRESSURE: 3820700 -11382.6 -141.788 -540.753 -141.788 -11684.6 363.586 -535.578 333.82 -13472.4 GPRESSURE: 3820700 493.128 17.7685 -100.25 -18.4461 350.179 224.797 -171.94 207.396 -1241.77 PRESSAVG: 3820700 739.977 -130.98 -139.913 -130.98 475.007 96.4957 -132.471 69.8986 -1181.98 GPRESSAVG: 3820700 748.522 -133.038 -134.453 -131.813 481.23 102.035 -131.942 67.2535 -1181 ENERGY: 3820700 6314.7112 12386.9544 5048.2479 251.4610 -113348.0268 1003.4883 6.0396 0.0000 35168.8055 -53168.3189 308.1272 -88337.1244 -52980.9859 308.7867 -12179.8513 -132.8208 454217.9503 11.0024 16.2518 SMD 3820800 -9.91725 -6.5014 -33.1243 0 -0 102.232 PRESSURE: 3820800 -11492 -210.447 -228.058 -210.447 -11616.7 331.493 -221.635 309.935 -13337.9 GPRESSURE: 3820800 881.728 -233.664 -115.71 -230.064 566.98 174.415 -49.3182 303.744 -1143.69 PRESSAVG: 3820800 661.59 -34.6081 -58.778 -34.6081 448.963 30.039 -53.06 2.51592 -1082.48 GPRESSAVG: 3820800 653.654 -33.6687 -56.7005 -32.7358 451.507 26.2454 -53.0167 14.0065 -1077.8 ENERGY: 3820800 6328.5852 12058.5246 5040.6266 241.7583 -113130.5211 962.4104 4.4804 0.0000 35363.4032 -53130.7322 309.8321 -88494.1354 -52942.5561 308.8988 -12148.8502 101.6724 455065.5372 9.3574 9.1195 SMD 3820900 -10.197 -6.65725 -32.8252 0 0 -2.02279 PRESSURE: 3820900 -10830.4 23.0416 -183.06 23.0416 -11349 -208.211 -173.267 -235.328 -13267.4 GPRESSURE: 3820900 1046.96 -183.571 -128.431 37.1627 775.982 62.1091 -112.466 -48.7097 -1172.36 PRESSAVG: 3820900 692.269 -110.107 96.3202 -110.107 428.719 110.215 104.84 89.0536 -1155.35 GPRESSAVG: 3820900 697.398 -110.07 90.0143 -115.559 422.157 118.761 96.1519 90.5082 -1157.8 ENERGY: 3820900 6432.4579 12307.8163 5031.4125 252.6569 -113450.3314 1266.5110 4.0325 0.0000 35061.8104 -53093.6340 307.1898 -88155.4444 -52918.9370 308.3405 -11815.6281 216.8609 455455.1137 -11.4543 -12.7493 SMD 3821000 -10.0301 -6.56554 -32.3738 0 0 -159.194 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3821000 -11374.2 -282.109 28.1386 -282.109 -11484.3 -46.977 39.8497 -72.1802 -12536.9 GPRESSURE: 3821000 805.623 -158.689 -31.8662 -221.564 629.34 84.7637 148.24 38.5712 -589.83 PRESSAVG: 3821000 596.55 -48.4444 40.2723 -48.4444 464.922 -16.2331 51.4525 -40.8691 -1088.1 GPRESSAVG: 3821000 598.663 -46.7889 40.9866 -41.8916 467.505 -19.523 53.2805 -53.2852 -1092.72 TIMING: 3821000 CPU: 1244.12, 0.0236568/step Wall: 1244.12, 0.0236568/step, 1.17627 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3821000 6379.1365 12172.7758 5063.5645 256.8902 -113483.0127 1360.6764 2.9620 0.0000 35106.9318 -53140.0756 307.5851 -88247.0074 -52952.7021 308.2244 -11798.4467 281.7109 455499.5442 -8.8770 -8.8508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3821000 WRITING COORDINATES TO DCD FILE AT STEP 3821000 WRITING COORDINATES TO RESTART FILE AT STEP 3821000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3821000 FINISHED WRITING RESTART VELOCITIES SMD 3821100 -10.0003 -6.50883 -32.7864 0 0 -16.194 PRESSURE: 3821100 -12020.6 -345.875 -341.454 -345.875 -11159.9 98.0622 -329.412 88.2597 -12936.6 GPRESSURE: 3821100 403.416 -408.707 -225.528 -274.475 547.772 13.5819 -70.4374 -77.417 -959.446 PRESSAVG: 3821100 751.928 -84.0653 -92.3965 -84.0653 379.874 135.829 -81.051 117.239 -1059.09 GPRESSAVG: 3821100 752.105 -88.45 -88.9358 -86.4056 374.639 134.93 -78.8273 115.668 -1054.53 ENERGY: 3821100 6402.1529 12214.0622 5073.0341 242.7553 -113344.5929 1229.3930 1.6620 0.0000 35108.3149 -53073.2184 307.5972 -88181.5333 -52882.4144 308.6654 -12039.0294 -2.7525 456850.7742 24.2387 24.0701 SMD 3821200 -9.42169 -6.49068 -33.1429 -0 -0 107.303 PRESSURE: 3821200 -11429.5 -33.9547 -216.879 -33.9547 -11520 -107.212 -216.253 -108.632 -13321.1 GPRESSURE: 3821200 914.794 16.1457 -37.9579 -109.003 423.525 118.76 -65.5425 -197.544 -1267.37 PRESSAVG: 3821200 782.027 -110.298 -84.9889 -110.298 416.383 152.34 -77.1471 146.27 -1118.71 GPRESSAVG: 3821200 787.847 -112.911 -90.0359 -105.444 416.309 158.985 -71.5067 150.956 -1124.08 ENERGY: 3821200 6393.3296 12248.8433 5034.3676 232.0269 -113509.6503 1377.5847 0.8456 0.0000 35164.5533 -53058.0993 308.0899 -88222.6526 -52878.8573 308.7550 -12090.1873 23.6510 456394.7617 26.5674 26.6905 SMD 3821300 -9.24786 -6.46407 -33.5922 -0 -0 263.052 PRESSURE: 3821300 -11208.4 -251.228 210.529 -251.228 -12177 297.333 213.546 304.066 -13754.3 GPRESSURE: 3821300 1037.32 -182.231 138.678 -212.74 88.2775 256.328 148.593 92.2046 -1440.14 PRESSAVG: 3821300 840.824 -55.646 57.2373 -55.646 370.312 142.907 57.8932 147.122 -1253.77 GPRESSAVG: 3821300 830.967 -54.5978 52.645 -57.2783 381.986 134.183 47.5177 151.992 -1249.2 ENERGY: 3821300 6518.2954 12166.6711 5038.7764 239.9628 -113222.1900 1283.7371 1.4798 0.0000 34986.2414 -52987.0260 306.5277 -87973.2674 -52804.3941 309.0271 -12379.8724 -104.8469 457755.7472 -14.2100 -12.0813 SMD 3821400 -9.17028 -6.02593 -33.114 -0 -0 96.5655 PRESSURE: 3821400 -11533.1 116.951 -63.9331 116.951 -11340.2 219.899 -59.4478 222.766 -13502.6 GPRESSURE: 3821400 705.068 70.9346 -28.3613 125.132 523.197 -34.4558 -43.8334 121.443 -1016.08 PRESSAVG: 3821400 829.689 -35.6642 15.6223 -35.6642 352.407 180.431 18.5866 184.184 -1183.04 GPRESSAVG: 3821400 826.775 -40.4927 11.9817 -39.1431 349.057 177.413 34.0702 188.518 -1179.48 ENERGY: 3821400 6332.4376 12213.4207 5042.2334 243.5972 -113576.5647 1430.3922 1.1536 0.0000 35368.2263 -52945.1037 309.8744 -88313.3300 -52755.0130 308.9813 -12125.2671 70.7293 456451.3465 -0.3153 -1.2168 SMD 3821500 -9.43819 -5.47181 -32.8375 -0 -0 0.166489 PRESSURE: 3821500 -11610.9 194.502 454.468 194.502 -11579.9 -134.796 460.24 -128.795 -13407.7 GPRESSURE: 3821500 970.508 92.4225 242.997 124.788 276.815 -54.8036 249.972 -185.5 -1007.98 PRESSAVG: 3821500 675.005 -38.2807 58.7229 -38.2807 475.529 217.022 65.348 221.818 -1126.25 GPRESSAVG: 3821500 684.761 -41.6462 76.3782 -47.3563 465.482 217.375 59.864 216.844 -1132.43 ENERGY: 3821500 6409.6842 12218.0158 5041.4009 255.5924 -113579.1774 1467.8600 1.4208 0.0000 35236.1071 -52949.0962 308.7169 -88185.2033 -52756.5405 309.9865 -12199.5124 79.7796 456578.2866 8.0936 5.9361 SMD 3821600 -9.33138 -5.77283 -32.9896 -0 -0 52.6802 PRESSURE: 3821600 -12252 -6.26976 216.45 -6.26976 -11123.8 419.844 223.137 422.598 -13246.4 GPRESSURE: 3821600 418.929 51.571 162.159 -184.91 804.643 416.957 75.8202 366.313 -961.594 PRESSAVG: 3821600 677.574 -18.4757 22.3743 -18.4757 518.812 207.046 30.1084 212.516 -1112.25 GPRESSAVG: 3821600 680.376 -5.48854 13.99 -16.1285 526.021 208.319 18.4447 209.09 -1119.57 ENERGY: 3821600 6360.4251 12146.1550 5047.3002 227.6981 -113679.2589 1550.1682 1.8608 0.0000 35389.2098 -52956.4416 310.0582 -88345.6514 -52767.3545 309.5134 -12207.4221 87.3260 456495.6563 28.0465 28.9423 SMD 3821700 -9.1508 -6.24639 -32.9938 -0 -0 53.7829 PRESSURE: 3821700 -11054.6 309.439 6.44698 309.439 -11128 366.088 12.3148 370.514 -12751.1 GPRESSURE: 3821700 857.355 230.165 31.6707 90.3987 626.468 203.186 48.9066 353.287 -818.204 PRESSAVG: 3821700 719.75 -19.9936 57.7587 -19.9936 447.11 148.429 63.6867 152.129 -1148.12 GPRESSAVG: 3821700 704.519 -11.6962 64.9718 -22.7872 449.548 150.019 85.9636 150.96 -1147.58 ENERGY: 3821700 6390.6266 12342.4014 5012.4383 246.7332 -113500.5911 1466.7060 2.6513 0.0000 35147.0783 -52891.9560 307.9368 -88039.0343 -52712.6242 309.0772 -11644.5663 221.8731 456204.9165 6.2467 2.1624 SMD 3821800 -9.49286 -6.36474 -32.7767 0 0 -21.9778 PRESSURE: 3821800 -11645.3 8.47308 -103.699 8.47308 -11145.6 497.484 -96.8469 513.268 -12797.6 GPRESSURE: 3821800 687.971 -81.4798 33.3344 -14.5921 547.976 350.309 -89.1889 521.266 -1128.69 PRESSAVG: 3821800 662.947 -4.12657 11.9768 -4.12657 439.501 170.844 16.1617 179.791 -1158.94 GPRESSAVG: 3821800 669.351 -14.1607 14.3842 -3.8783 444.859 169.185 -1.59988 172.021 -1162.11 ENERGY: 3821800 6393.9173 12214.2756 5070.0447 220.8334 -113363.0404 1264.6470 1.9952 0.0000 35288.3844 -52908.9429 309.1749 -88197.3273 -52725.8783 308.5783 -11862.8536 35.7521 457442.0011 -18.8322 -15.9664 SMD 3821900 -9.89312 -6.40248 -32.9882 0 -0 51.1404 PRESSURE: 3821900 -11015.5 -58.6931 -74.7001 -58.6931 -12014.5 594.395 -72.8687 607.008 -13126.2 GPRESSURE: 3821900 1211.28 -337.275 -34.0521 -135.088 15.2364 457.493 -79.5115 649.017 -1041.45 PRESSAVG: 3821900 799.041 -2.20113 -59.0413 -2.20113 343.05 218.463 -54.3859 233.083 -1146.42 GPRESSAVG: 3821900 812.417 -5.43403 -60.0403 2.63371 338.935 221.666 -48.0253 233.164 -1136.13 ENERGY: 3821900 6378.1461 12227.8103 5038.5024 249.6933 -113615.5043 1358.3124 1.5087 0.0000 35425.1119 -52936.4192 310.3728 -88361.5311 -52751.3583 309.2327 -12052.0549 61.6894 456081.9094 -1.4424 5.0747 SMD 3822000 -9.81248 -6.2469 -32.9141 0 -0 25.0583 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3822000 -11032.2 -53.7006 202.088 -53.7006 -11879.5 341.965 200.383 352.627 -13714.2 GPRESSURE: 3822000 965.702 20.8431 207.109 -65.1747 566.219 121.604 -49.6001 307.746 -1556.29 PRESSAVG: 3822000 920.249 -48.326 51.0229 -48.326 331.305 224.941 51.0959 236.516 -1228.74 GPRESSAVG: 3822000 913.558 -42.2763 47.8944 -55.3003 329.999 211.176 46.7401 244.187 -1222.83 TIMING: 3822000 CPU: 1267.7, 0.0235778/step Wall: 1267.7, 0.0235778/step, 1.16579 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3822000 6385.5318 12173.1491 5081.1794 235.7770 -113328.6127 1127.5437 1.5375 0.0000 35322.9370 -53000.9573 309.4776 -88323.8943 -52812.6060 309.2567 -12208.6285 -8.1214 456560.8442 7.6041 6.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3822000 WRITING COORDINATES TO DCD FILE AT STEP 3822000 WRITING COORDINATES TO RESTART FILE AT STEP 3822000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3822000 FINISHED WRITING RESTART VELOCITIES SMD 3822100 -9.41851 -6.19931 -32.8273 0 0 -5.45751 PRESSURE: 3822100 -11717.2 331.782 81.3868 331.782 -11961.2 202.537 86.1037 206.878 -13774.3 GPRESSURE: 3822100 725.572 159.064 23.7155 174.456 518.215 201.989 -113.521 63.6622 -1185.04 PRESSAVG: 3822100 793.076 -22.9128 94.7956 -22.9128 378.737 117.17 95.9493 122.255 -1186.68 GPRESSAVG: 3822100 795.461 -35.8058 93.073 -12.3703 378.231 128.783 101.06 128.386 -1185.55 ENERGY: 3822100 6379.2800 12108.3493 5094.1025 247.2663 -113232.0913 1242.1359 2.3232 0.0000 35263.5839 -52895.0502 308.9576 -88158.6340 -52707.3805 308.9088 -12484.2063 19.5809 456533.2450 -4.9562 -3.9527 SMD 3822200 -9.51201 -6.48894 -33.0836 -0 -0 83.2449 PRESSURE: 3822200 -12099.6 121.9 290.515 121.9 -12147.5 348.032 292.001 355.102 -13235 GPRESSURE: 3822200 528.922 95.324 150.293 144.012 163.158 146.731 54.721 41.2148 -864.043 PRESSAVG: 3822200 690.845 -45.9966 187.65 -45.9966 295.255 169.976 189.932 175.135 -1047.45 GPRESSAVG: 3822200 688.716 -37.6779 190.034 -39.9739 293.237 165.913 193.585 165.01 -1053.75 ENERGY: 3822200 6403.9860 12207.6973 5059.0753 242.0260 -113341.3949 1218.0260 2.0190 0.0000 35283.0241 -52925.5412 309.1279 -88208.5653 -52739.1234 309.2732 -12494.0216 -57.3211 456642.7829 -20.4499 -23.9324 SMD 3822300 -9.1772 -6.33321 -33.1879 -0 -0 119.136 PRESSURE: 3822300 -11430.5 -76.303 124.104 -76.303 -11695 -132.113 117.764 -131.514 -13373.6 GPRESSURE: 3822300 936.464 -111.359 105.315 -44.6416 555.276 -166.441 12.2086 -0.108942 -1082.32 PRESSAVG: 3822300 783.021 -50.9945 -53.0677 -50.9945 229.869 139.24 -55.3782 142.541 -1092.79 GPRESSAVG: 3822300 778.764 -49.0049 -53.0738 -55.6539 227.772 136.464 -69.9537 146.117 -1097.95 ENERGY: 3822300 6376.8696 12161.4248 5015.9833 245.6480 -113131.6447 1168.3237 1.7530 0.0000 35244.3067 -52917.3357 308.7887 -88161.6424 -52729.4736 308.7957 -12166.3878 136.4741 456198.7408 -26.6321 -30.4702 SMD 3822400 -9.04138 -6.17164 -33.0362 -0 -0 66.0664 PRESSURE: 3822400 -11821.6 -151.913 -183.396 -151.913 -11747.5 -21.9776 -180.405 -29.5376 -13174.4 GPRESSURE: 3822400 492.914 31.6816 -103.765 -2.5284 488.976 172.696 -114.773 -62.7457 -1057.91 PRESSAVG: 3822400 750.535 -142.481 2.61219 -142.481 309.145 28.6132 0.525695 27.3634 -998.803 GPRESSAVG: 3822400 747.217 -137.951 5.17303 -153.538 312.416 28.3758 0.0285299 29.8185 -1003.73 ENERGY: 3822400 6442.9922 12197.2645 5058.9662 256.9030 -113160.9727 1200.9441 2.7344 0.0000 35073.0401 -52928.1283 307.2882 -88001.1684 -52744.1468 308.6132 -12247.8396 -25.3402 455650.7427 20.2923 18.6324 SMD 3822500 -9.21743 -5.85008 -33.0467 -0 -0 69.3891 PRESSURE: 3822500 -11294.3 -215.78 -91.7934 -215.78 -11290 190.212 -83.4785 185.059 -13317.2 GPRESSURE: 3822500 813.93 -58.7762 -41.6858 94.8427 599.379 239.319 7.37453 61.6718 -1208.26 PRESSAVG: 3822500 809.637 -82.0363 72.4749 -82.0363 266.007 -15.4901 77.7993 -20.9387 -1064.24 GPRESSAVG: 3822500 813.034 -86.9604 71.4396 -65.345 265.356 -5.16775 85.478 -20.0246 -1059.59 ENERGY: 3822500 6351.0349 12259.6106 5027.9693 243.0724 -113196.5045 1070.8092 2.8166 0.0000 35345.3612 -52895.8302 309.6741 -88241.1915 -52708.6609 309.3909 -11967.1677 68.3485 455764.8556 3.8015 6.2673 SMD 3822600 -9.41137 -6.25922 -33.2392 -0 -0 135.884 PRESSURE: 3822600 -11224.6 -315.886 -50.8128 -315.886 -11500.8 458.104 -51.2127 441.628 -12685.2 GPRESSURE: 3822600 613.126 -244.234 -150.621 -135.004 627.484 444.939 -19.6073 309.119 -779.478 PRESSAVG: 3822600 828.65 -53.6744 32.0991 -53.6744 220.276 76.8704 33.2361 63.3351 -1090.35 GPRESSAVG: 3822600 822.879 -43.8328 29.2138 -61.6618 220.748 65.8273 29.0111 51.3945 -1084.12 ENERGY: 3822600 6352.5057 12235.1353 5094.9026 236.2491 -113274.0265 1130.6176 1.3984 0.0000 35299.5242 -52923.6937 309.2725 -88223.2178 -52728.4627 308.7252 -11803.5469 153.7108 455816.5632 -13.8068 -13.4976 SMD 3822700 -9.70541 -6.77231 -33.2071 0 -0 124.413 PRESSURE: 3822700 -11711.6 -586.212 483.031 -586.212 -12060.1 32.8581 484.936 27.9798 -13049.8 GPRESSURE: 3822700 476.735 -375.692 328.199 -298.384 175.33 -24.0392 249.712 116.046 -1002.32 PRESSAVG: 3822700 795.451 -90.3285 1.51184 -90.3285 287.776 92.0646 3.96001 83.2306 -1070.05 GPRESSAVG: 3822700 801.153 -104.28 -2.56156 -93.9717 288.681 99.5082 4.18086 101.012 -1064.69 ENERGY: 3822700 6337.6481 12173.8500 5048.8820 253.6295 -113137.0342 1085.4045 1.1122 0.0000 35296.8259 -52939.6818 309.2488 -88236.5077 -52751.2873 309.0182 -12273.8509 -116.7521 455417.9071 4.3908 8.3798 SMD 3822800 -9.51418 -6.84838 -33.0364 -0 -0 64.7405 PRESSURE: 3822800 -11530.9 -473.722 142.777 -473.722 -12066.8 -133.113 147.089 -139.55 -13475.4 GPRESSURE: 3822800 682.288 -136.597 0.248157 86.0158 203.155 -244.256 -137.89 -179.45 -1168.13 PRESSAVG: 3822800 799.761 -40.2475 -1.00789 -40.2475 366.14 15.394 1.50415 11.9397 -1169.44 GPRESSAVG: 3822800 800.109 -23.5118 3.33717 -41.8406 371.946 15.5671 -3.54797 15.2744 -1171.79 ENERGY: 3822800 6477.7319 12038.0948 5066.6496 257.9760 -113562.7424 1284.9953 1.2980 0.0000 35433.3552 -53002.6416 310.4450 -88435.9968 -52819.2361 309.8008 -12357.6833 -94.2295 455722.0675 -1.1786 0.0898 SMD 3822900 -8.73198 -6.48973 -33.4265 -0 -0 199.941 PRESSURE: 3822900 -11296.9 -590.304 273.576 -590.304 -12262.7 68.7137 281.794 73.3013 -13735.2 GPRESSURE: 3822900 1043.33 -100.198 267.496 -275.86 -119.562 177.406 -18.9961 -12.4025 -1318.95 PRESSAVG: 3822900 714.956 -194.044 37.4038 -194.044 363.298 29.1337 42.8513 25.3419 -1085.19 GPRESSAVG: 3822900 724.532 -204.204 35.3374 -177.55 354.426 23.8699 52.6044 19.2476 -1089.73 ENERGY: 3822900 6433.7401 12209.4782 5061.1165 257.3162 -113472.8546 1301.2328 1.2805 0.0000 35143.2493 -53065.4412 307.9033 -88208.6904 -52878.2353 309.5078 -12431.5880 -131.7250 455648.9037 -2.3106 -3.5914 SMD 3823000 -8.20783 -6.32435 -33.485 -0 -0 219.889 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3823000 -11896.6 -500.924 -102.724 -500.924 -12308.5 224.12 -90.043 231.899 -12927.2 GPRESSURE: 3823000 558.607 -307.64 -122.25 -348.585 188.593 114.573 -323.059 237.233 -770.783 PRESSAVG: 3823000 805.952 -139.955 116.194 -139.955 355.402 -16.98 126.352 -13.2286 -1154.56 GPRESSAVG: 3823000 802.447 -146.972 120.673 -144.503 357.315 -4.77737 118.059 -16.1372 -1152.48 TIMING: 3823000 CPU: 1291.03, 0.0233319/step Wall: 1291.03, 0.0233319/step, 1.14715 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3823000 6298.6857 12269.6867 5084.9961 230.8190 -113407.1400 1107.9225 1.6588 0.0000 35271.1657 -53142.2056 309.0240 -88413.3713 -52955.8022 308.9798 -12377.4397 -7.8613 454773.3036 2.2648 2.4290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3823000 WRITING COORDINATES TO DCD FILE AT STEP 3823000 WRITING COORDINATES TO RESTART FILE AT STEP 3823000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3823000 FINISHED WRITING RESTART VELOCITIES SMD 3823100 -8.12122 -6.41985 -32.8754 -0 -0 7.77674 PRESSURE: 3823100 -11347 -93.6968 -22.4692 -93.6968 -11538.4 26.4249 -11.8897 28.0737 -12732.4 GPRESSURE: 3823100 1161.31 59.3884 6.58047 -7.45754 618.033 -8.39076 -49.6801 142.453 -615.929 PRESSAVG: 3823100 727.089 -108.643 92.2549 -108.643 369.9 60.4345 105.023 65.2402 -1087.89 GPRESSAVG: 3823100 728.565 -110.719 88.8051 -122.08 368.684 57.5977 107.22 59.7809 -1091.47 ENERGY: 3823100 6436.8780 12084.0834 5086.9144 271.0086 -113904.4463 1681.8532 1.6952 0.0000 35254.7339 -53087.2795 308.8801 -88342.0135 -52900.4066 309.2031 -11872.6138 387.8049 454086.0618 3.0332 1.9250 SMD 3823200 -7.99723 -6.40679 -32.8888 -0 -0 12.0917 PRESSURE: 3823200 -11230.3 -248.144 -190.416 -248.144 -11912.2 17.1651 -177.607 11.8373 -13178.2 GPRESSURE: 3823200 1134.94 -115.331 -5.94785 -151.209 340.506 -15.6398 -104.932 219.543 -1207.32 PRESSAVG: 3823200 892.297 -204.162 164.523 -204.162 196.623 -46.2254 175.05 -48.6648 -1100.04 GPRESSAVG: 3823200 894.113 -204.426 156.696 -195.556 200.451 -45.0245 174.149 -39.5519 -1099.69 ENERGY: 3823200 6377.1818 12196.4202 5016.0095 254.9717 -113155.2719 1183.9656 1.8622 0.0000 34995.1002 -53129.7607 306.6053 -88124.8609 -52945.4649 308.5524 -12106.9221 89.3743 454832.8683 -3.7063 -1.7102 SMD 3823300 -8.40015 -6.6288 -32.6522 0 0 -70.4365 PRESSURE: 3823300 -11598.1 -253.56 -16.8656 -253.56 -11888.9 11.6443 -2.45238 -1.57452 -12868.3 GPRESSURE: 3823300 828.433 -212.55 31.8552 -106.618 515.106 34.4115 82.141 67.8371 -731.348 PRESSAVG: 3823300 721.839 -249.456 58.6881 -249.456 366.735 3.20534 70.1457 -7.909 -1099.65 GPRESSAVG: 3823300 714.964 -248.285 68.4708 -245.841 371.619 1.10118 75.4121 -12.9241 -1095.83 ENERGY: 3823300 6482.9020 12136.7000 5042.7473 255.6550 -113636.4494 1352.7087 1.5155 0.0000 35226.6756 -53137.5453 308.6342 -88364.2208 -52956.0049 307.8451 -12118.4017 204.0636 454425.4644 -3.6918 -3.0818 SMD 3823400 -8.43347 -6.83806 -32.6891 0 0 -57.9967 PRESSURE: 3823400 -11372.8 -362.259 277.426 -362.259 -12121.7 -458.055 288.649 -470.974 -13050.8 GPRESSURE: 3823400 768.619 -110.138 134.374 -201.413 136.976 -521.854 141.69 -444.377 -909.451 PRESSAVG: 3823400 713.711 -200.185 -20.9353 -200.185 352.974 -2.67415 -7.57201 -18.2353 -1048.47 GPRESSAVG: 3823400 718.6 -190.04 -20.9432 -211.282 343.323 -2.70577 -4.57479 -27.9165 -1045.76 ENERGY: 3823400 6478.3845 12169.0616 5030.2874 243.2557 -113472.6987 1250.0844 1.1555 0.0000 35057.1550 -53243.3148 307.1490 -88300.4698 -53057.6215 308.5211 -12181.7683 -1.2854 456101.0029 6.0727 5.3864 SMD 3823500 -8.07796 -6.71975 -32.9762 -0 -0 41.3993 PRESSURE: 3823500 -11901.2 -80.4973 246.508 -80.4973 -12128.2 -238.715 254.071 -249.098 -13348.9 GPRESSURE: 3823500 588.31 -165.388 100.156 -266.151 167.982 -108.42 37.4863 -106.216 -1256.81 PRESSAVG: 3823500 743.28 -258.663 63.4068 -258.663 258.438 4.56545 72.7368 -9.29472 -1063.91 GPRESSAVG: 3823500 733.351 -259.08 71.7264 -249.635 259.646 1.97514 63.5705 -10.0252 -1059.72 ENERGY: 3823500 6380.6982 12102.4752 4995.2919 253.8551 -113562.4379 1283.4817 0.6515 0.0000 35347.3002 -53198.6842 309.6911 -88545.9844 -53005.8709 308.1917 -12459.4412 -166.8405 456441.0133 -20.7307 -22.2399 SMD 3823600 -7.48469 -6.96431 -33.4164 -0 -0 193.995 PRESSURE: 3823600 -11986.7 162.296 478.272 162.296 -12315.8 -270.934 495.769 -286.528 -13928.9 GPRESSURE: 3823600 470.344 9.93343 318.096 -41.3591 -87.4451 -141.42 113.094 -204.549 -1543.12 PRESSAVG: 3823600 793.651 -154.778 101.092 -154.778 291.738 -29.8006 115.131 -41.3432 -1043.31 GPRESSAVG: 3823600 797.721 -162.748 104.477 -160.157 291.992 -19.2006 111.385 -31.3664 -1049.77 ENERGY: 3823600 6482.0414 12156.7384 5042.9421 238.6920 -113474.0249 1177.7523 2.3039 0.0000 35128.4554 -53245.0993 307.7737 -88373.5547 -53063.7614 308.2559 -12743.7909 -386.7411 455832.0449 14.0269 13.3150 SMD 3823700 -7.38858 -6.76839 -32.8849 -0 -0 9.01068 PRESSURE: 3823700 -11593.4 67.612 383.95 67.612 -12051.2 -39.2146 408.248 -58.8863 -13579.4 GPRESSURE: 3823700 520.76 30.1131 297.838 4.42728 -80.8937 30.4206 378.135 -94.8325 -1221.6 PRESSAVG: 3823700 741.599 -115.705 103.559 -115.705 366.566 -45.5632 123.239 -63.1082 -1171.47 GPRESSAVG: 3823700 739.495 -108.024 88.9926 -110.981 377.116 -49.6484 136.386 -75.5103 -1176.12 ENERGY: 3823700 6428.2447 12275.5243 5001.2510 232.7722 -113535.7921 1264.3786 3.2935 0.0000 35026.2982 -53304.0297 306.8786 -88330.3279 -53122.9683 308.8854 -12407.9591 -260.5776 454864.4391 -21.1030 -19.8362 SMD 3823800 -7.80698 -6.89219 -32.4469 0 0 -143.503 PRESSURE: 3823800 -10882.1 -224.972 -83.3087 -224.972 -11304.6 -12.4846 -57.9226 -34.9455 -13022.3 GPRESSURE: 3823800 1405.92 11.6867 182.151 -308.255 700.026 121.623 204.125 25.2253 -908.823 PRESSAVG: 3823800 816.575 -76.7468 16.1105 -76.7468 298.123 37.1181 41.0045 14.9131 -1132.17 GPRESSAVG: 3823800 823.299 -70.5228 24.1832 -78.1308 294.68 26.4188 42.2452 22.4281 -1132.12 ENERGY: 3823800 6342.0979 12209.9881 4998.7087 244.3677 -113541.1545 1345.1343 3.9343 0.0000 35195.9154 -53201.0080 308.3647 -88396.9234 -53018.1694 308.9480 -11736.3472 399.0415 455245.4055 -5.8224 -4.7130 SMD 3823900 -8.22738 -7.10215 -32.6339 0 0 -78.9087 PRESSURE: 3823900 -11340.5 -223.366 13.3668 -223.366 -12371 -626.775 40.4906 -650.188 -13451.1 GPRESSURE: 3823900 890.794 -112.962 73.4132 -134.817 87.6454 -119.845 -45.5096 -303.401 -1145.36 PRESSAVG: 3823900 934.806 -120.703 127.075 -120.703 170.501 0.000541924 155.076 -24.9348 -1033.34 GPRESSAVG: 3823900 930.427 -124.693 133.485 -110.928 182.941 1.38434 142.046 -18.9457 -1033.53 ENERGY: 3823900 6366.4996 12255.5327 5004.9302 239.6211 -113342.6956 1197.6202 4.2951 0.0000 35140.1166 -53134.0800 307.8758 -88274.1966 -52947.0800 308.3875 -12387.5238 -55.6415 457357.9999 23.9881 26.6119 SMD 3824000 -8.21573 -7.39853 -32.5598 0 0 -104.975 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3824000 -11483.2 -453.507 -13.6352 -453.507 -12057.6 -310.296 14.1519 -320.238 -13771.2 GPRESSURE: 3824000 719.358 -131.522 -17.4979 -112.842 460.763 -49.118 180.645 -139.394 -1560.3 PRESSAVG: 3824000 950.033 -89.5964 63.6593 -89.5964 298.349 4.54646 89.3234 -12.457 -1160.95 GPRESSAVG: 3824000 950.223 -95.9914 48.5357 -110.066 288.885 14.978 89.9261 -12.1485 -1156.86 TIMING: 3824000 CPU: 1314.55, 0.0235134/step Wall: 1314.55, 0.0235134/step, 1.14955 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3824000 6472.9788 12197.2136 5030.3887 241.6584 -113395.5521 1405.6164 3.6708 0.0000 34864.7062 -53179.3193 305.4629 -88044.0255 -52998.0021 308.1929 -12437.3225 -126.7267 456822.2353 29.1449 27.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3824000 WRITING COORDINATES TO DCD FILE AT STEP 3824000 WRITING COORDINATES TO RESTART FILE AT STEP 3824000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3824000 FINISHED WRITING RESTART VELOCITIES SMD 3824100 -8.42971 -7.82391 -32.4146 0 0 -155.782 PRESSURE: 3824100 -10963.2 -588.016 214.515 -588.016 -11789.4 -223.641 247.982 -244.048 -12712.1 GPRESSURE: 3824100 1268.81 -287.503 216.526 -287.979 576.533 -261.861 230.151 -440.855 -531.797 PRESSAVG: 3824100 916.59 -78.0015 94.356 -78.0015 314.769 -29.7397 124.344 -42.1672 -1215.24 GPRESSAVG: 3824100 916.284 -81.2112 92.784 -63.6166 302.353 -40.6201 142.521 -49.4158 -1213.24 ENERGY: 3824100 6456.4545 12268.7566 4994.0121 244.3457 -113704.1361 1434.3983 5.9270 0.0000 35065.4083 -53234.8334 307.2213 -88300.2418 -53054.1396 308.2492 -11821.5791 437.8505 456564.4715 5.3740 1.7982 SMD 3824200 -8.86901 -7.79921 -32.7213 0 0 -49.5857 PRESSURE: 3824200 -11059.3 -370.836 -25.0748 -370.836 -11726.2 2.33344 11.2808 -21.2991 -13317.4 GPRESSURE: 3824200 921.835 -433.179 -12.5551 14.0639 423.626 157.941 -113.22 -91.9561 -1452.96 PRESSAVG: 3824200 926.273 -78.2275 62.8366 -78.2275 275.347 141.929 97.3919 117.267 -1200.75 GPRESSAVG: 3824200 917.309 -70.3365 66.7022 -93.7388 280.892 152.467 80.5326 111.812 -1202.62 ENERGY: 3824200 6379.8370 12201.4691 5025.6618 249.1937 -113526.0894 1328.2479 6.9448 0.0000 35167.1065 -53167.6286 308.1123 -88334.7351 -52983.6647 308.2399 -12034.2691 -35.8326 457272.3913 0.2887 -1.4724 LDB: ============= START OF LOAD BALANCING ============== 1327.46 LDB: ============== END OF LOAD BALANCING =============== 1327.46 SMD 3824300 -9.15661 -8.15353 -32.8465 0 0 -6.43006 PRESSURE: 3824300 -11293.5 179.438 -54.7316 179.438 -12368.6 54.1629 -17.0073 45.3476 -13481.5 GPRESSURE: 3824300 777.629 21.4463 -125.449 -19.097 46.2499 60.5014 190.545 16.7141 -1302.25 PRESSAVG: 3824300 847.027 -224.891 51.7212 -224.891 261.31 46.2298 86.2505 30.2656 -1143.52 GPRESSAVG: 3824300 859.127 -232.599 41.4909 -215.349 268.656 40.8284 91.8112 36.3832 -1149.46 ENERGY: 3824300 6408.7322 12069.8448 5050.8259 235.3207 -113559.3427 1253.4665 6.4703 0.0000 35355.5477 -53179.1348 309.7633 -88534.6825 -52989.2597 308.2214 -12381.1665 -159.4553 457415.1201 -11.7265 -7.2271 LDB: ============= START OF LOAD BALANCING ============== 1329.83 LDB: TIME 1329.83 LOAD: AVG 1.63037 MAX 1.68858 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34355 LDB: TIME 1329.83 LOAD: AVG 1.63037 MAX 1.68858 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34355 LDB: ============== END OF LOAD BALANCING =============== 1329.83 SMD 3824400 -9.19408 -7.90946 -33.0732 -0 -0 71.9844 PRESSURE: 3824400 -11416.4 -309.649 -125.514 -309.649 -12181.3 -2.13892 -96.8682 -10.0425 -13581.6 GPRESSURE: 3824400 759.076 -311.673 -19.8915 -31.6212 -36.207 48.7225 103.426 -87.0084 -1400.35 PRESSAVG: 3824400 923.404 -186.286 22.5799 -186.286 357.191 11.9277 54.6407 4.1187 -1162.24 GPRESSAVG: 3824400 928.078 -189.657 37.8313 -195.166 353.84 15.443 53.979 -2.85604 -1163.1 ENERGY: 3824400 6358.5855 12212.2741 5033.4030 249.4360 -113484.0181 1371.7689 3.6358 0.0000 35124.6573 -53130.2577 307.7404 -88254.9150 -52938.1686 308.4389 -12393.0999 -225.8266 457528.0522 39.4508 39.6065 SMD 3824500 -9.14648 -7.61337 -32.9929 -0 -0 43.7442 PRESSURE: 3824500 -11177.1 -500.792 560.187 -500.792 -11724.5 126.037 582.235 103.672 -12952.4 GPRESSURE: 3824500 960.624 -245.27 356.951 -260.952 554.331 -57.628 441.737 -27.5981 -648.733 PRESSAVG: 3824500 841.945 -97.9296 137.292 -97.9296 241.002 22.6511 160.761 8.4153 -1154.03 GPRESSAVG: 3824500 843.232 -96.5187 130.627 -82.6176 236.2 17.9254 166.587 21.3567 -1151.6 ENERGY: 3824500 6391.0287 12222.0781 5016.3858 247.3286 -113397.4934 1377.7708 3.1045 0.0000 34923.3469 -53216.4500 305.9766 -88139.7970 -53036.1560 307.7867 -11951.3252 288.7408 456211.5771 -23.6948 -24.0577 SMD 3824600 -8.81601 -7.69687 -32.7623 0 0 -36.7093 PRESSURE: 3824600 -11595 -66.7602 535.654 -66.7602 -12402.8 423.733 557.063 401.621 -12820.9 GPRESSURE: 3824600 629.248 -73.9907 300.947 -62.5876 310.112 348.275 482.376 167.218 -681.912 PRESSAVG: 3824600 975.941 -200.592 135.276 -200.592 108.312 87.192 153.375 62.018 -1101.15 GPRESSAVG: 3824600 968.553 -195.434 112.197 -203.864 106.393 85.7458 158.826 58.7271 -1097.61 ENERGY: 3824600 6468.6245 12208.9386 5039.3790 248.4078 -113505.9497 1281.2983 2.7581 0.0000 35089.9829 -53166.5607 307.4366 -88256.5435 -52987.1787 308.3284 -12272.9036 85.8161 456008.0906 -5.6315 -7.5544 SMD 3824700 -8.74489 -7.59334 -32.6247 0 0 -84.8603 PRESSURE: 3824700 -11817.3 -88.4985 171.524 -88.4985 -12694.7 236.532 197.109 231.196 -13351.7 GPRESSURE: 3824700 426.954 -75.3082 142.33 -139.094 -205.969 106.756 229.821 45.3406 -1193.41 PRESSAVG: 3824700 811.443 -161.688 160.845 -161.688 131.93 146.384 183.476 133.18 -966.82 GPRESSAVG: 3824700 809.436 -166.269 169.024 -167.906 139.459 148.249 165.13 131.162 -974.477 ENERGY: 3824700 6390.3405 12183.0952 4978.2386 251.9292 -113243.6840 1096.5778 3.2780 0.0000 35229.1834 -53111.0414 308.6562 -88340.2248 -52922.5088 308.3708 -12621.2545 -324.1407 457269.4865 -7.8159 -8.5272 SMD 3824800 -8.80708 -7.26414 -32.7192 0 0 -52.3925 PRESSURE: 3824800 -11614.7 -221.437 331.039 -221.437 -11518.9 194.144 348.72 179.213 -13803.2 GPRESSURE: 3824800 535.166 -158.429 332.752 -126.119 433.998 81.0377 147.745 -153.588 -1628.12 PRESSAVG: 3824800 890.918 -106.659 196.227 -106.659 271.9 22.36 217.715 10.9813 -1056.15 GPRESSAVG: 3824800 893.86 -104.58 203.804 -112.188 265.946 24.4714 228.37 16.9145 -1059.05 ENERGY: 3824800 6372.9372 12194.9963 4995.7463 249.0599 -113618.8975 1424.3462 1.9871 0.0000 35202.2496 -53177.5748 308.4202 -88379.8244 -52985.8359 307.8778 -12312.2871 -219.6538 456302.6489 35.5562 33.5867 SMD 3824900 -9.04468 -7.28801 -32.7261 0 0 -50.3412 PRESSURE: 3824900 -11497.2 177.864 411.186 177.864 -11465.7 390.835 424.503 378.003 -12809.6 GPRESSURE: 3824900 809.93 -9.01591 332.918 -22.383 735.914 107.118 389.896 126.461 -894.172 PRESSAVG: 3824900 796.914 -125.486 126.846 -125.486 307.31 78.3483 143.003 61.0328 -1113.8 GPRESSAVG: 3824900 796.474 -124.928 127.026 -111.452 312.473 74.766 147.883 64.299 -1111.21 ENERGY: 3824900 6395.3857 12315.6788 4981.0136 253.8577 -113902.5855 1626.4693 1.6992 0.0000 35250.7084 -53077.7728 308.8448 -88328.4812 -52896.1697 309.4645 -11924.1606 217.2240 455816.1838 -3.1930 -0.7557 SMD 3825000 -9.63763 -7.01823 -32.8821 0 -0 3.494 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3825000 -11177.8 -40.1498 416.289 -40.1498 -12157.5 255.082 434.56 242.019 -12842.4 GPRESSURE: 3825000 779.682 -140.245 210.253 -264.325 206.401 -49.2749 397.261 307.536 -1122.14 PRESSAVG: 3825000 713.844 -118.586 28.6658 -118.586 348.383 -27.3035 43.8018 -41.2854 -1135.45 GPRESSAVG: 3825000 721.527 -117.305 34.5042 -122.038 346.602 -36.8758 42.2113 -50.0501 -1130.5 TIMING: 3825000 CPU: 1338.07, 0.0235206/step Wall: 1338.07, 0.0235206/step, 1.14336 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3825000 6455.3886 12224.9089 5024.2945 237.8965 -113496.3878 1263.3998 2.4344 0.0000 35130.4949 -53157.5704 307.7915 -88288.0653 -52973.2723 309.0513 -12059.2291 -45.3518 456964.4375 -24.4084 -20.7888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 WRITING COORDINATES TO DCD FILE AT STEP 3825000 WRITING COORDINATES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART VELOCITIES SMD 3825100 -9.45886 -7.11047 -32.2579 0 0 -213.69 PRESSURE: 3825100 -11293.8 -365.237 42.4016 -365.237 -12252.6 131.287 65.9484 124.306 -12871.4 GPRESSURE: 3825100 868.028 -391.858 114.456 -335.109 514.467 -65.5029 -25.0795 55.234 -729.518 PRESSAVG: 3825100 784.283 -162.105 9.45093 -162.105 220.274 74.876 30.748 62.0287 -1007.32 GPRESSAVG: 3825100 780.534 -160.088 6.96904 -155.288 223.912 86.8429 38.4123 68.2885 -1006.89 ENERGY: 3825100 6420.4221 12239.8431 4951.8700 232.1701 -113501.9729 1478.5093 2.6059 0.0000 35020.5734 -53155.9791 306.8285 -88176.5525 -52975.0163 308.9540 -12139.2594 217.6588 455797.7001 -0.9215 -0.8149 SMD 3825200 -9.70325 -7.2254 -32.5761 0 0 -103.494 PRESSURE: 3825200 -11509.1 -464.92 119.618 -464.92 -13207.1 324.042 143.271 318.389 -13564.4 GPRESSURE: 3825200 555.574 -280.344 252.068 -446.095 -326.483 38.7949 122.21 126.899 -1650.13 PRESSAVG: 3825200 934.349 -96.074 156.973 -96.074 212.111 40.719 179.845 33.9765 -1092.5 GPRESSAVG: 3825200 922.821 -98.7719 163.886 -108.997 207.026 42.2415 167.855 26.5666 -1088.9 ENERGY: 3825200 6509.0421 12231.1993 4955.4352 237.3271 -113151.3165 862.2038 2.4200 0.0000 35183.7699 -53169.9192 308.2583 -88353.6890 -52979.4744 308.5476 -12760.2107 -473.6805 456323.8088 17.9855 13.6476 SMD 3825300 -9.23168 -7.0785 -32.879 -0 -0 1.40158 PRESSURE: 3825300 -11158.8 -468.502 -218.667 -468.502 -12096.1 400.585 -197.449 392.876 -12601.2 GPRESSURE: 3825300 871.719 -232.6 -1.28802 -210.15 466.077 178.134 -9.06171 326.846 -781.807 PRESSAVG: 3825300 755.6 -197.593 15.8224 -197.593 104.389 37.5283 35.9681 27.5045 -972.842 GPRESSAVG: 3825300 761.844 -192.121 15.5086 -197.674 100.062 43.7275 37.947 34.6439 -975.472 ENERGY: 3825300 6430.1066 12194.8944 4945.7158 246.4634 -113219.0599 1142.8103 2.1608 0.0000 35033.9933 -53222.9152 306.9461 -88256.9085 -53037.6915 307.9738 -11952.0187 185.3296 456725.3633 -37.6174 -37.8551 SMD 3825400 -9.13066 -6.85585 -32.8197 0 0 -19.5421 PRESSURE: 3825400 -11142.2 272.161 -207.253 272.161 -12198.2 698.837 -181.145 705.337 -13204 GPRESSURE: 3825400 794.124 296.951 119.351 147.311 362.821 526.193 61.3111 493.675 -1092.97 PRESSAVG: 3825400 852.913 -105.752 58.8418 -105.752 265.819 69.6993 83.0058 69.4804 -1135.49 GPRESSAVG: 3825400 856.969 -113.545 56.7888 -103.933 271.295 67.9748 91.3857 67.3614 -1137.92 ENERGY: 3825400 6399.4264 12229.6123 4911.8881 247.5833 -113151.2256 1101.7889 2.9404 0.0000 35161.8695 -53096.1168 308.0664 -88257.9862 -52910.8400 308.4766 -12181.4631 21.3244 455810.9623 -5.5875 -3.2178 SMD 3825500 -10.1103 -7.10948 -33.0331 0 -0 54.2128 PRESSURE: 3825500 -11790.3 84.9957 250.341 84.9957 -12461.1 209.781 270.449 209.864 -13271.8 GPRESSURE: 3825500 338.766 -65.0084 -101.971 -36.1583 -270.887 191.192 241.258 326.502 -1309.13 PRESSAVG: 3825500 825.368 -70.4879 114.608 -70.4879 102.752 65.6508 139.663 69.5785 -987.228 GPRESSAVG: 3825500 818.162 -67.6772 100.7 -78.4271 99.2039 45.9188 133.38 72.2062 -984.196 ENERGY: 3825500 6396.6133 12174.6458 5031.3483 245.6641 -113318.9000 1038.7009 3.2413 0.0000 35314.2042 -53114.4822 309.4011 -88428.6863 -52928.6385 308.9789 -12507.7227 -413.7505 456491.4614 -19.7027 -22.2765 SMD 3825600 -9.82346 -7.24545 -32.6729 0 0 -71.2362 PRESSURE: 3825600 -11195.3 -148.658 -103.683 -148.658 -12083.8 -107.01 -73.5356 -100.367 -13349.8 GPRESSURE: 3825600 823.964 -175.931 -184.498 -295.591 21.9555 -174.16 -2.96803 -44.9487 -1243.72 PRESSAVG: 3825600 834.391 -100.395 83.2077 -100.395 151.482 93.2608 105.185 94.3526 -928.975 GPRESSAVG: 3825600 840.746 -105.521 88.1145 -96.5038 154.713 108.777 106.627 90.0448 -927.6 ENERGY: 3825600 6398.5977 12350.7123 4978.0818 250.9691 -113320.8774 1152.9888 5.3783 0.0000 35177.7550 -53006.3944 308.2056 -88184.1494 -52820.8761 308.8993 -12209.6613 -132.5994 454800.5124 18.9660 22.6198 SMD 3825700 -9.70295 -7.11494 -33.0564 0 -0 61.6288 PRESSURE: 3825700 -11015.2 90.9817 98.9295 90.9817 -12785.1 8.66109 118.339 5.42383 -13095.5 GPRESSURE: 3825700 949.588 239.667 -46.2275 -99.8427 -335.169 54.3242 95.5979 116.248 -1122.67 PRESSAVG: 3825700 876.95 -162.706 -2.96225 -162.706 130.665 51.8816 20.7723 52.7705 -1008.1 GPRESSAVG: 3825700 873.186 -154.378 5.23821 -158.293 133.212 58.129 29.6334 56.902 -1009.56 ENERGY: 3825700 6448.6131 12217.2156 5042.1903 259.1879 -113443.1206 1211.4001 3.3378 0.0000 35341.3325 -52919.8432 309.6388 -88261.1757 -52736.4276 309.3196 -12298.6204 -169.4164 455315.1399 -0.1630 -1.0547 SMD 3825800 -9.38186 -7.34906 -32.8597 0 0 -7.06269 PRESSURE: 3825800 -11405 349.805 300.096 349.805 -12437.2 188.762 319.573 183.521 -12979.6 GPRESSURE: 3825800 847.568 170.446 246.613 329.934 48.3868 84.3411 92.7087 143.127 -960.824 PRESSAVG: 3825800 939.506 -71.5152 -71.1752 -71.5152 61.1371 89.6118 -50.4056 85.4465 -988.304 GPRESSAVG: 3825800 941.06 -70.2381 -79.5418 -74.8892 63.6057 92.9234 -61.1205 80.5969 -993.192 ENERGY: 3825800 6369.8163 12312.0463 4985.9154 247.2381 -113447.1978 1323.4463 2.8031 0.0000 35304.4588 -52901.4735 309.3157 -88205.9323 -52711.5744 309.6448 -12273.9237 -21.6233 455516.2427 4.1127 3.8245 SMD 3825900 -9.4007 -7.18144 -32.7208 0 0 -55.6467 PRESSURE: 3825900 -10863.9 -11.5471 -399.635 -11.5471 -11366.6 13.1468 -375.024 15.5974 -12276.8 GPRESSURE: 3825900 1510.41 -91.779 -210.597 -195.328 1058.23 226.752 -215.559 -30.7802 -220.929 PRESSAVG: 3825900 913.355 -67.3276 -32.4351 -67.3276 71.002 11.3965 -7.62446 11.3221 -1010.92 GPRESSAVG: 3825900 910.831 -76.1539 -33.0409 -64.4942 73.4981 -4.13631 -2.11268 16.2633 -1008.57 ENERGY: 3825900 6361.9396 12117.2431 5016.6657 262.6675 -113591.8553 1494.4861 2.6080 0.0000 35468.2435 -52868.0019 310.7507 -88336.2453 -52679.7675 310.0377 -11502.4406 782.5703 455164.0822 -8.8543 -8.0815 SMD 3826000 -9.59497 -6.8228 -32.6008 0 0 -97.6901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3826000 -11418.6 20.2031 -390.301 20.2031 -11841 -121.399 -365.558 -126.035 -12760.4 GPRESSURE: 3826000 600.649 -260.584 -218.313 -139.187 172.815 47.54 -104.456 26.0864 -860.914 PRESSAVG: 3826000 870.088 -19.6737 -139.264 -19.6737 152.102 -34.1397 -113.928 -36.2746 -1030.35 GPRESSAVG: 3826000 877.715 -14.7269 -117.182 -20.5142 138.737 -31.6661 -119.391 -37.4822 -1033.17 TIMING: 3826000 CPU: 1361.54, 0.0234706/step Wall: 1361.54, 0.0234706/step, 1.13441 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3826000 6386.6509 12360.6196 5023.5279 234.4560 -113208.5077 1113.0700 3.4913 0.0000 35246.3188 -52840.3732 308.8063 -88086.6920 -52656.6755 309.7231 -12006.6924 -29.1502 455655.8600 -2.7201 -5.5720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3826000 WRITING COORDINATES TO DCD FILE AT STEP 3826000 WRITING COORDINATES TO RESTART FILE AT STEP 3826000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3826000 FINISHED WRITING RESTART VELOCITIES SMD 3826100 -9.35441 -6.84968 -32.6228 0 0 -90.4001 PRESSURE: 3826100 -10862.7 129.866 -324.84 129.866 -11863.3 -30.2473 -312.055 -35.7656 -12604.8 GPRESSURE: 3826100 1224.01 66.646 -237.306 190.149 237.716 97.5713 -226.33 115.896 -806.533 PRESSAVG: 3826100 823.994 -112.51 -127.683 -112.51 190.744 24.2178 -111.278 23.4775 -1107.53 GPRESSAVG: 3826100 817.272 -117.635 -137.448 -111.15 197.501 25.478 -113.812 22.9106 -1102.18 ENERGY: 3826100 6444.4976 12382.2410 5019.8493 254.5564 -113239.5982 1245.3102 1.1647 0.0000 35061.0434 -52830.9355 307.1831 -87891.9789 -52642.7813 309.6079 -11776.9584 218.3969 454882.5127 -30.9312 -29.1374 SMD 3826200 -9.29827 -6.93403 -32.6765 0 0 -72.0712 PRESSURE: 3826200 -11649.1 -30.4726 -58.0672 -30.4726 -12774.5 345.462 -47.8914 343.271 -12928.7 GPRESSURE: 3826200 771.275 -52.9283 -84.1096 -46.4486 -1.93109 157.732 -86.8058 250.839 -798.548 PRESSAVG: 3826200 757.556 -83.7475 1.984 -83.7475 155.171 64.7068 12.5691 60.1758 -945.482 GPRESSAVG: 3826200 761.721 -84.6039 -9.137 -70.59 162.675 64.1699 16.336 59.9452 -938.454 ENERGY: 3826200 6483.6071 12332.5851 5014.8434 247.4228 -113477.0749 1318.0087 1.0264 0.0000 35144.7985 -52934.7829 307.9169 -88079.5814 -52754.9887 309.3356 -12450.7673 -9.7348 454573.2852 -10.9183 -4.6862 SMD 3826300 -9.25678 -7.09232 -32.7847 0 0 -34.8355 PRESSURE: 3826300 -11412.9 32.9688 159.939 32.9688 -12212.4 31.5782 167.567 26.2102 -13389.2 GPRESSURE: 3826300 967.758 -159.807 268.956 -100.653 96.7767 -8.7922 24.8558 -17.6283 -1315.41 PRESSAVG: 3826300 737.521 -33.6949 -36.8937 -33.6949 233.898 98.3957 -26.3271 96.5563 -933.83 GPRESSAVG: 3826300 731.263 -31.4203 -37.5913 -49.095 227.326 101.722 -28.9 94.8479 -941.941 ENERGY: 3826300 6285.5878 12377.5997 5042.3029 243.4466 -113317.9738 994.1488 0.6842 0.0000 35369.8136 -53004.3901 309.8883 -88374.2037 -52814.9273 309.5270 -12338.1560 -83.6246 454733.6766 12.5298 5.5493 SMD 3826400 -9.06657 -7.47118 -32.596 0 0 -100.75 PRESSURE: 3826400 -11311.5 -154.159 620.929 -154.159 -12105.2 159.611 630.944 150.59 -13236.2 GPRESSURE: 3826400 818.408 -21.7942 306.489 -111.443 207.449 18.9662 41.7109 24.5269 -1038.93 PRESSAVG: 3826400 758.548 -106.944 89.7082 -106.944 249.75 -1.99763 96.7801 -10.3056 -1048.74 GPRESSAVG: 3826400 758.029 -97.8339 99.1393 -109.638 248.26 -3.21174 91.2227 -6.03948 -1044.38 ENERGY: 3826400 6362.6844 12328.6428 4994.0865 236.4677 -113220.8642 909.0833 0.6437 0.0000 35358.8998 -53030.3560 309.7927 -88389.2558 -52836.6304 309.3931 -12217.6359 -4.3568 454628.2861 -13.4804 -12.6969 SMD 3826500 -9.46009 -7.3046 -32.4245 0 0 -160.661 PRESSURE: 3826500 -11850.8 -198.933 651.454 -198.933 -12153.5 211.296 667.108 206.578 -13398.2 GPRESSURE: 3826500 385.537 -77.5437 452.846 -181.248 131.632 72.7888 326.184 -165.109 -1276.18 PRESSAVG: 3826500 694.352 -122.602 205.965 -122.602 273.619 102.517 216.463 96.6077 -994.866 GPRESSAVG: 3826500 699.993 -122.254 195.061 -125.856 270.644 107.751 217.912 90.7973 -998.389 ENERGY: 3826500 6427.8963 12267.9595 4995.6556 249.3279 -113162.7891 922.7199 1.2804 0.0000 35210.5248 -53087.4247 308.4927 -88297.9495 -52901.2201 309.0896 -12467.5195 -253.0053 454497.0317 -8.9651 -9.2506 SMD 3826600 -9.52158 -7.37962 -32.5342 0 0 -122.911 PRESSURE: 3826600 -11618 -210.148 355.988 -210.148 -11480.1 -21.1817 368.992 -27.9334 -12980.8 GPRESSURE: 3826600 440.608 -265.189 111.976 -109.742 260.941 -140.667 62.6217 -102.263 -1036.97 PRESSAVG: 3826600 759.605 -139.188 155.235 -139.188 418.13 19.2676 167.806 12.0506 -1113.24 GPRESSAVG: 3826600 748.332 -150.492 155.029 -131.083 421.152 18.7926 181.294 15.1195 -1114.02 ENERGY: 3826600 6378.1108 12244.2013 5014.9286 246.0055 -113532.1156 1212.2430 1.0787 0.0000 35373.3019 -53062.2459 309.9189 -88435.5477 -52871.8643 308.7557 -12026.2931 -111.8071 454477.2920 21.4993 18.4876 SMD 3826700 -9.26412 -7.17077 -32.2474 0 0 -222.891 PRESSURE: 3826700 -11359.5 70.4792 119.065 70.4792 -11568.8 -6.43896 139.153 -17.3352 -13074.4 GPRESSURE: 3826700 848.987 -0.990241 90.3328 -220.685 508.06 137.957 218.664 -119.243 -856.707 PRESSAVG: 3826700 701.461 -150.476 149.75 -150.476 388.448 33.1876 166.841 22.3146 -1064.44 GPRESSAVG: 3826700 714.046 -144.051 146.991 -155.248 386.461 35.3282 163.175 29.4283 -1059.51 ENERGY: 3826700 6468.5906 12381.1117 5013.6060 238.6743 -113666.5715 1249.8350 2.6244 0.0000 35331.7758 -52980.3540 309.5550 -88312.1297 -52798.4724 309.7060 -12000.9198 166.7803 454534.0348 8.4883 13.6649 SMD 3826800 -9.52325 -6.95606 -32.387 0 0 -174.732 PRESSURE: 3826800 -11600.3 353.987 156.782 353.987 -12251.7 -96.2152 168.181 -108.041 -13371 GPRESSURE: 3826800 501.064 213.8 25.5232 91.0092 -127.658 109.573 111.024 43.0275 -1235.55 PRESSAVG: 3826800 715.756 -152.745 118.528 -152.745 240.356 -4.50625 134.474 -18.6611 -922.691 GPRESSAVG: 3826800 724.294 -141.829 130.117 -155.096 245.565 -10.6844 133.087 -22.6116 -931.098 ENERGY: 3826800 6494.5038 12228.7461 5015.3865 239.6522 -113271.8370 932.4306 1.9661 0.0000 35394.2116 -52964.9400 310.1021 -88359.1516 -52775.7139 310.5387 -12407.6771 -287.3815 457001.6360 11.1404 12.9205 SMD 3826900 -9.90648 -6.71546 -32.5306 0 0 -125.186 PRESSURE: 3826900 -11589.1 256.275 101.994 256.275 -11580.2 -217.329 123.52 -220.395 -13210 GPRESSURE: 3826900 495.193 24.8849 205.622 -128.85 291.044 -7.32292 250.909 201.211 -1074.52 PRESSAVG: 3826900 879.247 -129.592 33.4283 -129.592 201.775 -0.0139161 48.7364 -10.0775 -1026.32 GPRESSAVG: 3826900 872.424 -145.507 31.2691 -114.764 193.14 -2.57679 47.3116 -5.97723 -1020.6 ENERGY: 3826900 6335.3910 12386.0843 4983.5125 251.1675 -113812.3349 1548.6292 1.9797 0.0000 35358.0245 -52947.5462 309.7850 -88305.5707 -52763.3713 310.0609 -12126.4326 -96.0928 455487.1765 18.2338 14.9869 SMD 3827000 -10.2638 -6.49596 -32.8191 0 0 -25.3173 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3827000 -11610.3 -63.1926 -151.536 -63.1926 -11853.9 282.093 -130.642 273.69 -13610.7 GPRESSURE: 3827000 593.238 -120.938 -54.9591 -92.9998 339.041 177.28 6.60477 263.187 -1135.03 PRESSAVG: 3827000 727.267 -149.398 111.58 -149.398 183.225 54.6374 131.213 48.2657 -952.035 GPRESSAVG: 3827000 733.654 -145.325 112.44 -162.519 188.855 54.0659 118.938 47.6244 -951.59 TIMING: 3827000 CPU: 1384.99, 0.0234514/step Wall: 1384.99, 0.0234514/step, 1.12697 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3827000 6504.1538 12283.9890 5001.5329 252.3291 -113396.6836 1178.5008 1.9256 0.0000 35156.7439 -53017.5085 308.0215 -88174.2524 -52833.1298 310.4663 -12358.3017 -67.5837 456305.9293 -13.8475 -9.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3827000 WRITING COORDINATES TO DCD FILE AT STEP 3827000 WRITING COORDINATES TO RESTART FILE AT STEP 3827000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3827000 FINISHED WRITING RESTART VELOCITIES SMD 3827100 -10.3212 -6.81527 -32.7822 0 0 -38.4767 PRESSURE: 3827100 -11016.4 -220.444 -30.4477 -220.444 -11643.3 -368.398 -9.81992 -371.422 -12798.2 GPRESSURE: 3827100 1173.78 -260.417 -34.6214 -445.664 792.524 -351.549 -22.5874 -194.636 -562.565 PRESSAVG: 3827100 677.975 -169.402 27.4522 -169.402 222.172 60.4961 48.2234 56.2895 -995.892 GPRESSAVG: 3827100 673.266 -166.867 22.2368 -159.575 228.63 71.5381 53.5805 45.2156 -995.174 ENERGY: 3827100 6480.6205 12384.2306 4988.5511 263.2012 -113607.3136 1317.4441 1.9161 0.0000 35114.8272 -53056.5229 307.6543 -88171.3502 -52868.3894 308.5767 -11819.2665 467.9130 455049.7451 -31.9149 -31.0925 SMD 3827200 -9.8377 -7.45998 -32.2086 0 0 -238.121 PRESSURE: 3827200 -11265.8 -333.008 412.143 -333.008 -12846.6 2.95689 426.195 10.6894 -13719.4 GPRESSURE: 3827200 563.231 -6.04886 257.747 -134.529 -198.048 -21.9448 180.071 138.976 -1681.67 PRESSAVG: 3827200 727.863 -55.5298 -17.0481 -55.5298 463.315 -102.742 -1.23254 -98.2725 -1080.33 GPRESSAVG: 3827200 717.05 -50.7636 -13.9501 -63.6667 457.265 -105.889 0.57526 -91.9067 -1087.4 ENERGY: 3827200 6422.0812 12303.9638 5047.8949 260.9799 -113476.5088 1126.9124 1.1756 0.0000 35216.8623 -53096.6386 308.5482 -88313.5009 -52906.6608 308.7870 -12610.5882 -438.8296 457000.5960 36.9486 28.9722 SMD 3827300 -9.20493 -7.86468 -32.4487 0 0 -155.053 PRESSURE: 3827300 -10986.6 -227.738 203.653 -227.738 -12260.2 -305.876 213.677 -298.484 -13421.9 GPRESSURE: 3827300 1121.42 61.6956 95.4189 23.9483 447.543 -219.569 207.889 -339.423 -1051.53 PRESSAVG: 3827300 847.789 -38.2914 99.7439 -38.2914 353.708 -51.0167 113.608 -45.4442 -1206.55 GPRESSAVG: 3827300 851.249 -39.9975 94.763 -45.084 346.509 -52.41 116.403 -57.5349 -1201.5 ENERGY: 3827300 6451.7214 12247.1688 5012.2065 242.5286 -113746.1412 1330.2781 0.8087 0.0000 35407.0728 -53054.3562 310.2148 -88461.4290 -52873.5755 309.2684 -12222.9165 172.4769 457014.5208 -1.6847 -1.2466 SMD 3827400 -8.90027 -7.62426 -32.939 -0 -0 14.9512 PRESSURE: 3827400 -11394.9 -347.535 172.894 -347.535 -12503.4 -403.827 183.321 -405.491 -13491 GPRESSURE: 3827400 571.736 -284.211 273.022 -137.528 -109.927 -360.352 102.328 -152.065 -1445.5 PRESSAVG: 3827400 709.066 -111.264 37.2138 -111.264 314.9 -97.1865 48.3331 -91.7642 -1029.97 GPRESSAVG: 3827400 711.379 -107.755 45.7256 -114.411 319.588 -91.4631 53.9554 -83.3391 -1037.72 ENERGY: 3827400 6481.6981 12230.1819 4964.5182 238.3894 -113357.6284 1152.8835 0.8448 0.0000 35231.3388 -53057.7738 308.6751 -88289.1125 -52872.2583 309.4477 -12463.1124 -327.8960 457237.6819 -2.0020 -2.2521 SMD 3827500 -9.10049 -7.17043 -32.6893 0 0 -72.1535 PRESSURE: 3827500 -11275 -248.018 -65.4441 -248.018 -12477.5 104.585 -54.5313 106.391 -13079.7 GPRESSURE: 3827500 895.146 -85.3988 -42.9071 -258.812 -1.74873 106.785 -164.533 244.526 -898.531 PRESSAVG: 3827500 824.47 -134.116 85.9149 -134.116 256.946 17.627 94.5339 17.7319 -1007 GPRESSAVG: 3827500 826.403 -132.472 80.1843 -134.386 249.157 3.37848 81.2678 27.1085 -1006.56 ENERGY: 3827500 6444.7816 12467.3187 5005.9313 240.6179 -113766.3275 1371.3539 1.3265 0.0000 35185.6645 -53049.3332 308.2749 -88234.9977 -52860.3706 309.3811 -12277.3920 -1.7114 457276.0922 24.8042 23.0003 SMD 3827600 -9.49688 -6.80717 -32.5533 0 0 -119.754 PRESSURE: 3827600 -11487.8 -129.208 -236.865 -129.208 -11850.4 -45.8359 -230.641 -46.6229 -13613.6 GPRESSURE: 3827600 776.336 8.59324 -137.288 -169.988 64.1438 -70.7709 -223.829 69.3991 -1611.64 PRESSAVG: 3827600 795.837 -168.48 -14.0445 -168.48 206.472 -93.553 -4.33251 -95.5132 -1109.39 GPRESSAVG: 3827600 797.729 -169.734 -23.5962 -168.639 207.971 -86.8309 -2.22957 -102.459 -1094.44 ENERGY: 3827600 6395.4501 12336.3873 5010.1610 235.5662 -113286.9676 1107.8671 0.6834 0.0000 35137.2515 -53063.6008 307.8507 -88200.8523 -52878.2228 309.1895 -12317.2509 -257.0525 456698.7912 -35.6934 -29.5807 SMD 3827700 -9.44723 -6.64243 -32.5382 0 0 -125.327 PRESSURE: 3827700 -11394.9 -243.232 48.5348 -243.232 -11658.4 85.2458 55.3979 84.6548 -12714.9 GPRESSURE: 3827700 641.651 -132.251 133.994 -119.517 228.286 -90.746 138.45 64.0253 -1006.51 PRESSAVG: 3827700 799.432 -148.856 -42.1877 -148.856 273.745 -15.5727 -36.2647 -17.15 -1049.85 GPRESSAVG: 3827700 792.516 -157.259 -37.372 -139.715 285.716 -18.1631 -36.5733 -16.0653 -1059.52 ENERGY: 3827700 6351.8099 12237.2142 5011.4811 222.7452 -113350.3316 1061.7800 1.1505 0.0000 35329.1995 -53134.9512 309.5325 -88464.1507 -52949.7774 308.5501 -11922.7377 -45.5229 456286.2228 7.7749 6.2372 SMD 3827800 -8.859 -6.73447 -32.5549 0 0 -119.895 PRESSURE: 3827800 -11514.7 24.9504 238.616 24.9504 -11648.6 484.768 240.119 481.128 -13532.8 GPRESSURE: 3827800 764.783 43.3331 256.996 96.7426 373.519 189.602 210.37 81.7119 -1489.55 PRESSAVG: 3827800 812.369 -109.944 52.7245 -109.944 370.778 -98.3988 56.1142 -99.9581 -1163.22 GPRESSAVG: 3827800 813.979 -115.162 57.4212 -114.534 364.239 -93.4827 62.4631 -96.33 -1159.65 ENERGY: 3827800 6430.8853 12300.2811 5008.5257 262.6699 -113502.7166 1052.9908 1.2614 0.0000 35325.4272 -53120.6753 309.4994 -88446.1024 -52938.2189 309.3625 -12232.0466 -117.0827 455876.2216 6.6407 6.1907 SMD 3827900 -8.52106 -6.5304 -32.7148 0 0 -64.6777 PRESSURE: 3827900 -11312 -114.445 73.6844 -114.445 -11533.9 489.852 81.9863 486.647 -13055.4 GPRESSURE: 3827900 1069.97 -12.9013 -61.584 3.13137 710.359 413.838 57.1389 218.833 -861.743 PRESSAVG: 3827900 738.24 -86.0277 -43.5196 -86.0277 417.671 31.77 -35.9545 27.2262 -1202.46 GPRESSAVG: 3827900 747.524 -85.7549 -38.6353 -84.6747 418.582 28.2939 -40.9299 21.5697 -1200.69 ENERGY: 3827900 6258.4986 12235.2999 5047.8451 251.2174 -113404.8662 1260.5203 1.0256 0.0000 35250.6629 -53099.7963 308.8444 -88350.4592 -52910.8469 309.4391 -11967.1066 306.1959 455805.0847 -15.5145 -11.5274 SMD 3828000 -8.43939 -6.48445 -32.7951 0 0 -37.1331 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3828000 -11670.1 -76.6397 182.399 -76.6397 -11992.8 8.66488 186.676 8.86066 -13266.8 GPRESSURE: 3828000 571.443 -4.08712 -67.9795 -6.59401 232.832 77.9419 25.6191 -94.9011 -1116.55 PRESSAVG: 3828000 744.085 -64.1217 -54.6968 -64.1217 428.052 -27.4846 -48.5308 -28.9623 -1174.69 GPRESSAVG: 3828000 730.676 -55.792 -58.0993 -62.4227 427.613 -26.5045 -44.0533 -24.0737 -1179.31 TIMING: 3828000 CPU: 1408.63, 0.023638/step Wall: 1408.63, 0.023638/step, 1.12937 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3828000 6398.1275 12248.5133 5018.2919 228.0383 -113677.1469 1367.8148 0.8377 0.0000 35330.7147 -53084.8087 309.5457 -88415.5234 -52894.9041 309.3809 -12309.9098 -104.0907 456146.9433 -0.8514 -7.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3828000 WRITING COORDINATES TO DCD FILE AT STEP 3828000 WRITING COORDINATES TO RESTART FILE AT STEP 3828000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3828000 FINISHED WRITING RESTART VELOCITIES SMD 3828100 -8.86538 -6.04003 -32.9996 -0 -0 33.5739 PRESSURE: 3828100 -11405.5 28.6389 222.293 28.6389 -12328.5 76.7185 223.717 66.7708 -13492 GPRESSURE: 3828100 980.471 101.631 66.6781 -91.945 -8.07934 -35.863 146.777 -140.411 -1046.5 PRESSAVG: 3828100 776.099 -248.618 -25.161 -248.618 329.558 88.7171 -20.1038 86.7358 -1120.7 GPRESSAVG: 3828100 770.527 -242.071 -25.8704 -241.726 328.303 84.2183 -21.4073 79.654 -1117.22 ENERGY: 3828100 6455.0584 12224.4873 5031.8330 244.2112 -113659.4711 1397.1649 0.5414 0.0000 35303.2045 -53002.9703 309.3047 -88306.1748 -52821.8095 309.4532 -12408.6700 -24.7037 456158.9308 -5.0134 -6.1286 SMD 3828200 -8.94918 -6.59718 -32.6792 0 0 -78.0878 PRESSURE: 3828200 -11526.3 -308.413 153.491 -308.413 -11162.8 -89.4736 157.401 -98.8448 -12705.4 GPRESSURE: 3828200 1107.61 -135.489 38.4197 -97.1247 824.892 -92.9906 166.752 -240.796 -446.502 PRESSAVG: 3828200 770.255 -187.455 -25.518 -187.455 320.751 6.0739 -22.5077 -0.891355 -1126.13 GPRESSAVG: 3828200 786.57 -200.042 -21.3779 -186.72 326.168 10.3255 -29.728 1.4311 -1128.78 ENERGY: 3828200 6387.8527 12259.0082 5022.6784 265.5279 -113530.9127 1525.4227 0.4579 0.0000 35057.2498 -53012.7151 307.1498 -88069.9649 -52831.1686 309.2076 -11798.1740 495.3323 456164.5139 -11.7084 -5.3475 LDB: ============= START OF LOAD BALANCING ============== 1421.58 LDB: ============== END OF LOAD BALANCING =============== 1421.59 SMD 3828300 -9.6357 -6.66063 -32.8262 0 0 -27.3626 PRESSURE: 3828300 -11427.2 -140.516 149.93 -140.516 -11708.3 45.2116 154.528 41.5002 -13045.9 GPRESSURE: 3828300 758.932 30.1768 -78.7423 -47.5822 420.231 12.5391 -79.5122 15.7341 -989.829 PRESSAVG: 3828300 656.368 -78.2625 -65.6427 -78.2625 402.017 26.1887 -59.9462 22.1184 -1103.35 GPRESSAVG: 3828300 644.329 -79.7688 -69.7814 -69.0942 398.987 25.7855 -52.5109 21.2045 -1105.21 ENERGY: 3828300 6330.1784 12261.0062 5027.9191 255.4376 -113384.4940 1339.5042 0.2680 0.0000 35159.5764 -53010.6040 308.0463 -88170.1804 -52830.7641 308.4620 -12060.4925 63.1113 456527.1000 -14.9889 -20.6307 LDB: ============= START OF LOAD BALANCING ============== 1423.93 LDB: TIME 1423.93 LOAD: AVG 1.62475 MAX 1.6959 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33761 LDB: TIME 1423.93 LOAD: AVG 1.62475 MAX 1.6959 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33761 LDB: ============== END OF LOAD BALANCING =============== 1423.93 SMD 3828400 -9.8002 -6.79494 -32.6671 0 0 -82.9885 PRESSURE: 3828400 -11447.8 -298.015 102.691 -298.015 -11744.3 376.606 104.2 363.329 -13117.1 GPRESSURE: 3828400 877.186 -117.151 66.2258 -237.228 580.068 187.678 138.656 77.7423 -1219.58 PRESSAVG: 3828400 852.739 -142.113 51.8727 -142.113 276.229 35.0779 54.8777 27.2419 -1063.81 GPRESSAVG: 3828400 850.957 -136.811 54.2522 -151.853 276.297 40.4308 47.5186 27.1189 -1067.1 ENERGY: 3828400 6320.1589 12295.6126 5041.7440 253.8088 -113593.1343 1537.9865 0.3877 0.0000 35070.5866 -53072.8492 307.2667 -88143.4358 -52886.9784 308.5927 -12103.0676 79.2246 456442.5289 21.7185 20.0527 SMD 3828500 -10.1989 -7.28759 -32.8842 0 0 -7.90815 PRESSURE: 3828500 -11530.9 -154.92 -207.41 -154.92 -11951.7 26.9386 -213.53 23.3018 -13058.3 GPRESSURE: 3828500 584.347 -84.7726 -93.7231 19.4306 177.501 190.349 -145.603 64.2395 -1240.79 PRESSAVG: 3828500 797.258 -57.4386 11.8126 -57.4386 352.128 10.681 9.90179 3.47694 -1096.16 GPRESSAVG: 3828500 800.535 -52.4231 11.4208 -64.3518 348.138 19.2221 15.3713 7.58695 -1094.64 ENERGY: 3828500 6327.4910 12441.6259 5031.1242 234.7437 -113564.7835 1295.6582 0.3358 0.0000 35173.3004 -53060.5043 308.1666 -88233.8047 -52877.3737 308.6054 -12180.3111 -159.6467 456599.2046 17.7434 18.0102 SMD 3828600 -10.5635 -6.56288 -32.8986 0 0 -3.2529 PRESSURE: 3828600 -11657.5 -275.285 -105.137 -275.285 -11706.3 341.316 -104.999 339.886 -13537.5 GPRESSURE: 3828600 580.604 -138.999 -148.74 -44.2839 398.372 323.465 -46.6784 216.752 -1336.54 PRESSAVG: 3828600 718.113 -128.24 22.1633 -128.24 419.98 111.825 19.9646 107.24 -1144.99 GPRESSAVG: 3828600 713.436 -124.383 24.6045 -128.77 418.432 101.628 23.7426 101.69 -1145.1 ENERGY: 3828600 6424.8648 12146.4447 5093.7300 240.9387 -113534.7137 1301.2872 0.1003 0.0000 35287.8708 -53039.4772 309.1704 -88327.3481 -52857.5070 309.4380 -12300.4509 -119.1869 455778.4989 -2.2995 -4.4110 SMD 3828700 -10.2375 -6.47741 -32.5784 0 0 -114.863 PRESSURE: 3828700 -11237.9 62.7664 342.715 62.7664 -11992.2 82.1834 343.446 80.1383 -12655.1 GPRESSURE: 3828700 881.473 45.3832 262.426 81.5303 183.49 -27.4864 275.616 -45.1939 -825 PRESSAVG: 3828700 702.338 -108.368 -18.514 -108.368 443.301 -6.69952 -18.6642 -7.45464 -1033.31 GPRESSAVG: 3828700 712.148 -112.556 -21.5277 -105.228 440.52 -11.6336 -23.1749 -17.8883 -1032.08 ENERGY: 3828700 6368.8926 12188.3531 5023.0776 253.5044 -113262.7744 1138.9496 0.3387 0.0000 35255.1843 -53034.4741 308.8840 -88289.6584 -52846.1768 309.1128 -11961.7624 79.9878 455235.7383 37.4438 40.1956 SMD 3828800 -10.1345 -6.49886 -32.7516 0 0 -55.0171 PRESSURE: 3828800 -10988.7 -301.787 46.8348 -301.787 -11786.9 -403.514 45.6265 -410.175 -13151.7 GPRESSURE: 3828800 1035.51 -169.954 60.516 -180.141 203.68 -415.437 74.3893 -183.107 -961.35 PRESSAVG: 3828800 766.98 -154.145 39.632 -154.145 384.673 -60.3238 39.467 -63.3364 -1093.62 GPRESSAVG: 3828800 771.454 -145.751 32.3633 -157.257 389.108 -51.7327 42.532 -49.1804 -1085.23 ENERGY: 3828800 6372.6423 12340.0379 5040.8182 227.0746 -113224.9973 1073.5189 0.2977 0.0000 35022.5584 -53148.0493 306.8459 -88170.6077 -52965.3609 308.7569 -11975.7820 92.6127 455384.0007 19.3443 25.1098 SMD 3828900 -9.48707 -6.08483 -32.3258 0 0 -203.28 PRESSURE: 3828900 -10822.8 -457.823 162.076 -457.823 -11959.4 93.871 159.858 89.9128 -12867.3 GPRESSURE: 3828900 1470.62 -424.121 283.87 -388.993 595.05 208.27 121.482 146.235 -471.231 PRESSAVG: 3828900 734.566 -134.091 -19.5209 -134.091 342.825 69.9269 -19.538 63.6383 -1071.16 GPRESSAVG: 3828900 737.297 -140.598 -7.83087 -129.821 357.155 66.4364 -22.9429 67.7572 -1075.45 ENERGY: 3828900 6317.1274 12212.4957 5015.4814 252.5785 -113713.5670 1449.1843 0.2299 0.0000 35339.9693 -53126.5005 309.6268 -88466.4699 -52937.4359 308.9029 -11883.1489 531.4791 454282.2350 2.0771 6.3352 SMD 3829000 -9.17192 -6.23959 -32.8378 0 0 -25.7615 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3829000 -11627.2 -326.418 -144.713 -326.418 -11963.8 372.322 -149.66 370.727 -13610.8 GPRESSURE: 3829000 666.678 -308.768 -36.9321 -99.254 395.85 337.311 -170.067 320.511 -1191.23 PRESSAVG: 3829000 716.558 -55.0784 67.381 -55.0784 285.378 54.2644 63.9866 52.7036 -1022.63 GPRESSAVG: 3829000 714.298 -55.1977 58.359 -62.4851 275.355 57.3781 58.744 49.5343 -1020.03 TIMING: 3829000 CPU: 1432.16, 0.0235328/step Wall: 1432.16, 0.0235328/step, 1.11781 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3829000 6346.7407 12362.8562 5029.4392 218.8780 -113597.5716 1341.1069 0.4900 0.0000 35157.1816 -53140.8789 308.0254 -88298.0605 -52952.3300 308.9414 -12400.6032 -42.8990 455140.3388 -6.8994 -10.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3829000 WRITING COORDINATES TO DCD FILE AT STEP 3829000 WRITING COORDINATES TO RESTART FILE AT STEP 3829000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3829000 FINISHED WRITING RESTART VELOCITIES SMD 3829100 -9.22639 -6.77505 -33.1998 -0 -0 99.6367 PRESSURE: 3829100 -12008.9 -332.828 167.889 -332.828 -12299.4 156.74 160.82 145.917 -13171.5 GPRESSURE: 3829100 359.441 -214.85 -6.18267 -241.718 -73.5822 83.4321 205.761 11.6326 -1174.59 PRESSAVG: 3829100 666.126 -144.83 -15.2697 -144.83 482.644 56.1241 -22.0902 52.039 -1189.38 GPRESSAVG: 3829100 664.764 -143.606 -13.8163 -137.612 477.313 51.4983 -24.569 52.0082 -1191.53 ENERGY: 3829100 6457.7478 12321.8051 4980.5706 241.1508 -113222.4782 1078.6585 0.6655 0.0000 35021.8774 -53120.0025 306.8399 -88141.8799 -52942.3539 309.1031 -12493.2759 -296.2430 454729.0346 -13.5366 -16.4846 SMD 3829200 -9.06481 -7.14898 -32.4829 0 0 -149.763 PRESSURE: 3829200 -11912.4 -281.007 296.711 -281.007 -11896.6 -19.5766 292.351 -23.5921 -13395.2 GPRESSURE: 3829200 244.802 -193.324 145.092 -228.915 -49.3431 -127.121 70.3216 -42.138 -1477.56 PRESSAVG: 3829200 757.387 -152.797 46.2368 -152.797 325.713 -58.7438 40.3824 -66.6272 -1085.02 GPRESSAVG: 3829200 754.072 -150.848 48.352 -155.278 325.012 -63.5464 42.7092 -55.8115 -1092.01 ENERGY: 3829200 6403.8707 12251.7282 4962.2268 249.7217 -113027.8364 916.0347 0.2502 0.0000 35114.5230 -53129.4811 307.6516 -88244.0041 -52946.3310 308.4923 -12401.3856 -427.3678 456073.4921 -0.6403 -4.3082 SMD 3829300 -8.59216 -7.22419 -32.4583 0 0 -158.651 PRESSURE: 3829300 -11646 -324.89 327.651 -324.89 -11931.8 110.79 329.898 116.255 -13372.1 GPRESSURE: 3829300 552.233 -241.81 156.996 -245.982 241.108 90.9369 177.841 101.217 -993.782 PRESSAVG: 3829300 675.225 -196.371 116.834 -196.371 428.836 47.6078 116.578 49.6683 -1108.52 GPRESSAVG: 3829300 675.71 -202.731 111.615 -194.593 429.672 62.2507 112.256 31.2949 -1099.33 ENERGY: 3829300 6377.2267 12174.2883 5009.2287 225.0181 -113259.1739 1085.0311 0.4053 0.0000 35254.1543 -53133.8215 308.8750 -88387.9758 -52947.0651 308.2802 -12316.6410 -66.8138 455950.4272 -1.4847 2.0158 SMD 3829400 -8.61373 -7.0517 -32.6939 0 0 -77.1709 PRESSURE: 3829400 -11228.4 -629.87 67.9111 -629.87 -12335.3 -162.863 63.1792 -174.688 -12912.9 GPRESSURE: 3829400 1059.06 -324.727 -5.52061 -446.838 156.48 -98.6036 82.2008 -40.2447 -794.62 PRESSAVG: 3829400 803.888 -216.119 26.3853 -216.119 317.501 9.40824 24.9565 6.74562 -1178.87 GPRESSAVG: 3829400 811.171 -215.405 26.7192 -216.982 319.672 2.74007 27.8816 16.8946 -1183.18 ENERGY: 3829400 6356.2466 12320.9052 4944.4003 230.4710 -113413.1151 1163.8759 0.4853 0.0000 35238.3740 -53158.3568 308.7367 -88396.7308 -52971.1184 308.9445 -12158.8748 140.3079 455096.1722 -19.1588 -17.4458 SMD 3829500 -8.68767 -7.15708 -32.8422 0 0 -25.9846 PRESSURE: 3829500 -11814.8 -263.45 332.878 -263.45 -11980 -94.7155 330.5 -105.274 -13224.2 GPRESSURE: 3829500 700.327 -48.1136 399.777 -187.97 413.01 -114.514 261.91 13.6543 -1235.85 PRESSAVG: 3829500 909.834 -171.856 124.806 -171.856 314.993 -15.0637 122.413 -25.615 -1204.47 GPRESSAVG: 3829500 894.092 -174.677 133.994 -178.015 319.999 -26.1675 124.156 -26.4124 -1204.54 ENERGY: 3829500 6315.8794 12278.1360 5025.9797 222.9328 -113217.7222 1125.3798 0.7098 0.0000 35154.4915 -53094.2133 308.0018 -88248.7048 -52907.3958 308.8560 -12339.6694 -40.8377 455286.7771 6.7859 3.1829 SMD 3829600 -9.06014 -7.27742 -32.8144 0 0 -35.9836 PRESSURE: 3829600 -11510.1 -528.692 72.0611 -528.692 -11717.6 -18.8474 75.4213 -28.148 -13410.9 GPRESSURE: 3829600 749.34 -247.232 2.49641 -224.731 298.987 128.083 58.363 -152.44 -1129.05 PRESSAVG: 3829600 791.919 -143.278 -0.799191 -143.278 288.011 -56.3195 -0.804624 -67.4652 -1082.17 GPRESSAVG: 3829600 796.356 -143.994 -8.79367 -134.475 283.955 -47.9885 -2.19982 -74.6243 -1077.48 ENERGY: 3829600 6332.5782 12405.2808 4986.7558 253.7821 -113328.2619 1116.8410 0.8497 0.0000 35175.9143 -53056.2601 308.1895 -88232.1745 -52869.4641 309.1183 -12212.8280 -26.9091 454859.5387 -0.7473 0.9454 SMD 3829700 -9.69467 -7.29092 -33.1468 0 -0 79.1199 PRESSURE: 3829700 -11543.3 -175.041 -295.377 -175.041 -11860.7 292.624 -290.101 287.213 -12534.1 GPRESSURE: 3829700 807.547 31.7708 -163.7 4.78574 340.368 80.4826 -57.9139 88.5997 -584.263 PRESSAVG: 3829700 793.987 -149.321 36.2254 -149.321 266.544 -25.2345 44.8472 -29.9155 -1040.64 GPRESSAVG: 3829700 794.764 -148.437 47.7132 -156.164 266.243 -25.5556 41.4852 -18.9811 -1037.51 ENERGY: 3829700 6350.1304 12200.7583 5000.3519 239.3521 -113407.9741 1295.6182 0.9252 0.0000 35165.4974 -53155.3406 308.0982 -88320.8380 -52963.6473 308.5905 -11979.3685 187.8840 454397.2607 6.6312 7.8308 SMD 3829800 -9.55663 -7.25189 -33.069 -0 -0 51.7696 PRESSURE: 3829800 -11495.7 -118.207 -6.75884 -118.207 -11994.4 132.612 -6.4031 139.458 -12551.8 GPRESSURE: 3829800 769.392 -9.11097 -1.13183 -5.48083 248.404 -69.4633 13.1967 -89.3942 -869.869 PRESSAVG: 3829800 815.249 -120.141 133.532 -120.141 245.421 19.588 135.764 21.0457 -1040.02 GPRESSAVG: 3829800 809.709 -127.615 133.605 -112.429 245.024 20.3401 139.362 19.7118 -1047.54 ENERGY: 3829800 6287.8525 12364.7926 5003.5919 220.4896 -113287.0999 1061.3383 0.9660 0.0000 35175.7600 -53172.3090 308.1881 -88348.0690 -52981.7844 308.6556 -12013.9840 49.3092 455167.9876 6.8822 2.3981 SMD 3829900 -9.57439 -7.01974 -32.7014 0 0 -76.2716 PRESSURE: 3829900 -11969.3 -413.907 133.268 -413.907 -11893.3 -210.699 130.056 -208.822 -13046.6 GPRESSURE: 3829900 692.823 -148.041 -44.6342 -184.39 252.681 -248.271 116.975 -151.253 -1341.77 PRESSAVG: 3829900 826.239 -17.4017 122.412 -17.4017 163.186 90.4271 121.89 95.2312 -1095.63 GPRESSAVG: 3829900 829.367 -11.8298 113.258 -20.4848 170.069 89.3268 128.225 93.0615 -1098.16 ENERGY: 3829900 6471.2141 12238.1273 5019.0640 215.5937 -113333.4401 1138.7463 0.5461 0.0000 35073.5182 -53176.6304 307.2924 -88250.1486 -52992.7525 307.8228 -12303.0684 -132.0893 455709.9471 -35.4009 -32.9093 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3830000 -10.2555 -6.65247 -32.8225 0 0 -34.5509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3830000 -11014.5 29.402 -112.343 29.402 -11207.9 -25.0294 -111.815 -25.4904 -12377.2 GPRESSURE: 3830000 1181.05 187.96 -35.508 71.0189 833.103 -50.3267 97.0356 67.3463 -581.254 PRESSAVG: 3830000 799.596 -55.396 50.3991 -55.396 262.951 112.045 49.6699 112.992 -1013.31 GPRESSAVG: 3830000 806.856 -53.7405 61.9291 -61.5676 259.81 114.48 36.1227 98.6527 -1009.15 TIMING: 3830000 CPU: 1455.59, 0.0234275/step Wall: 1455.59, 0.0234275/step, 1.1063 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830000 6261.5825 12141.9191 5031.9808 242.0280 -113250.6880 1243.0678 0.1754 0.0000 35097.9818 -53231.9528 307.5067 -88329.9345 -53043.7699 308.0252 -11533.1879 477.6330 455591.3837 16.4122 19.1708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3830000 WRITING COORDINATES TO DCD FILE AT STEP 3830000 WRITING COORDINATES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART VELOCITIES SMD 3830100 -10.3583 -6.01755 -32.7905 0 0 -46.018 PRESSURE: 3830100 -11946 -197.149 81.5986 -197.149 -12977.2 167.815 79.468 169.176 -13469.5 GPRESSURE: 3830100 287.479 -180.915 28.1486 -120.341 -454.287 126.703 178.911 213.638 -1407.83 PRESSAVG: 3830100 699.931 -57.1785 0.698364 -57.1785 277.467 111.656 -1.10244 111.05 -968.169 GPRESSAVG: 3830100 692.68 -52.3287 -10.432 -58.4115 278.269 110.665 9.97121 123.725 -961.599 ENERGY: 3830100 6435.7598 12255.1558 4991.7615 252.0608 -113400.1222 958.2271 0.3764 0.0000 35213.5781 -53293.2027 308.5195 -88506.7808 -53104.9285 308.2529 -12797.5927 -524.8801 455704.6137 3.0765 3.1167 SMD 3830200 -10.1836 -6.24007 -32.8176 0 0 -36.9485 PRESSURE: 3830200 -10969 -305.671 276.731 -305.671 -12312.5 -28.7839 276.292 -26.0965 -13383.1 GPRESSURE: 3830200 1305.65 -244.088 243.216 -47.0441 418.451 -80.7607 386.073 -67.4549 -1135.23 PRESSAVG: 3830200 825.016 -59.4228 -39.4856 -59.4228 299.146 106.533 -39.6243 105.649 -1068 GPRESSAVG: 3830200 831.239 -68.8345 -41.8397 -49.5657 303.942 95.0107 -40.6827 106.015 -1066.99 ENERGY: 3830200 6346.8127 12292.3290 5032.6221 239.8622 -113769.1585 1391.1514 1.0397 0.0000 35257.6723 -53207.6691 308.9058 -88465.3414 -53027.7780 308.8616 -12221.5409 196.2909 453578.5514 18.7216 22.7303 SMD 3830300 -10.1694 -6.4365 -33.0752 0 -0 52.1662 PRESSURE: 3830300 -12302 127.115 -63.9216 127.115 -12210.8 387.455 -59.8487 385.42 -13163.7 GPRESSURE: 3830300 318.229 111.444 21.1338 127.905 -34.1111 382.179 146.609 282.337 -1259.8 PRESSAVG: 3830300 898.584 -44.8547 57.0485 -44.8547 215.777 81.8427 57.0738 86.3645 -1152.98 GPRESSAVG: 3830300 901.204 -41.5021 54.909 -49.6403 213.021 92.2121 64.3282 80.3511 -1158.53 ENERGY: 3830300 6355.8692 12354.8489 5044.2431 239.0582 -113517.3957 1167.0371 0.5936 0.0000 35188.1177 -53167.6279 308.2964 -88355.7457 -52984.0246 309.8182 -12558.8159 -325.2268 454303.9977 -12.8719 -14.7671 SMD 3830400 -9.92445 -6.29652 -33.2611 0 -0 116.408 PRESSURE: 3830400 -11820.5 41.4316 -142 41.4316 -11993.8 268.894 -136.984 261.867 -13671.1 GPRESSURE: 3830400 657.099 -62.6024 -4.08301 -140.177 162.412 159.569 -51.9269 245.796 -1345.65 PRESSAVG: 3830400 798.228 -69.9723 -15.5485 -69.9723 234.143 201.718 -10.8297 194.936 -1036.37 GPRESSAVG: 3830400 796.353 -76.2709 -10.1297 -72.1373 227.416 202.151 -7.57635 193.366 -1040.1 ENERGY: 3830400 6292.1321 12285.7304 5022.6979 264.6333 -113494.7730 1109.9435 0.8071 0.0000 35357.5784 -53161.2503 309.7811 -88518.8287 -52971.5149 309.1002 -12495.1030 -175.3799 454599.5155 -1.3329 -5.4453 SMD 3830500 -10.2027 -6.51058 -32.7251 0 0 -70.1251 PRESSURE: 3830500 -11507 253.371 16.3739 253.371 -11988.4 230.578 25.864 217.901 -13125.6 GPRESSURE: 3830500 1046.77 113.9 -35.9453 -67.4605 507.258 -119.916 -69.3089 -17.9769 -836.012 PRESSAVG: 3830500 752.098 -79.1595 69.6931 -79.1595 221.615 69.0521 75.8054 59.4144 -966.023 GPRESSAVG: 3830500 750.318 -75.366 62.7599 -73.7688 223.676 71.9129 71.1813 55.5493 -962.224 ENERGY: 3830500 6410.1052 12326.5918 5061.9981 258.8701 -113852.7797 1459.5419 1.1323 0.0000 35154.7436 -53179.7967 308.0040 -88334.5403 -53000.4735 309.2641 -12206.9814 239.3380 454162.7958 2.5634 3.9235 SMD 3830600 -10.1157 -6.6418 -33.1696 0 -0 83.933 PRESSURE: 3830600 -11452.6 239.131 57.9008 239.131 -12059 301.207 67.0912 299.221 -13077 GPRESSURE: 3830600 756.298 241.825 61.9426 112.974 170.336 160.621 153.51 161.104 -1213.95 PRESSAVG: 3830600 810.964 -66.2927 16.5578 -66.2927 201.662 135.934 27.7733 128.265 -1134.31 GPRESSAVG: 3830600 815.668 -59.5586 26.8459 -65.3597 195.655 128.933 22.6067 124.874 -1148.87 ENERGY: 3830600 6407.8584 12494.9306 5029.0126 264.7451 -113591.2472 1239.0156 1.1163 0.0000 35075.6285 -53078.9401 307.3108 -88154.5685 -52892.0701 308.8613 -12196.2119 -95.7732 454865.5439 -40.5610 -45.8480 SMD 3830700 -10.0512 -7.02582 -32.9652 0 -0 12.5736 PRESSURE: 3830700 -11239.4 -413.201 -440.921 -413.201 -12049.5 47.0864 -430.788 42.0525 -13304.2 GPRESSURE: 3830700 1022.85 -395.069 -92.9891 -374.294 405.018 3.87284 -106.027 86.8492 -828.517 PRESSAVG: 3830700 782.458 -67.1557 35.7549 -67.1557 376.715 200.035 42.0345 195.072 -1015.3 GPRESSAVG: 3830700 779.785 -73.7253 34.1465 -67.0206 385.944 196.318 46.563 213.962 -1004.39 ENERGY: 3830700 6463.0498 12297.1259 4994.6773 246.6679 -113639.8469 1406.6743 0.8501 0.0000 35177.9362 -53052.8652 308.2072 -88230.8015 -52869.6607 309.6411 -12197.7108 199.7851 454254.7224 47.9574 53.7796 SMD 3830800 -9.88937 -7.07728 -33.1682 0 -0 82.7568 PRESSURE: 3830800 -11132.4 205.071 168.238 205.071 -11536.2 400.891 180.133 393.53 -13355 GPRESSURE: 3830800 1390.84 272.169 -57.5913 200.136 475.563 268.114 74.0167 324.138 -834.697 PRESSAVG: 3830800 765.992 -77.624 16.7901 -77.624 309.26 143.642 27.5796 135.752 -1057.73 GPRESSAVG: 3830800 760.906 -70.4179 20.4722 -87.9578 315.589 156.747 19.4809 119.884 -1050.25 ENERGY: 3830800 6409.4001 12433.5726 5035.5110 236.8513 -113584.8898 1324.0990 1.0136 0.0000 35206.6941 -52937.7479 308.4592 -88144.4420 -52756.3997 309.5956 -12007.8527 343.9032 453648.2057 5.8403 8.7492 SMD 3830900 -10.3954 -6.62327 -33.1788 0 -0 86.0844 PRESSURE: 3830900 -11288.5 -366.433 25.9145 -366.433 -11833.8 557.076 39.7786 545.984 -12624.9 GPRESSURE: 3830900 1039.13 -193.619 -149.766 -163.604 704.099 331.783 19.8072 118.398 -477.459 PRESSAVG: 3830900 858.923 -92.9131 -17.0251 -92.9131 265.42 94.6024 -6.57172 82.7355 -1149.7 GPRESSAVG: 3830900 866.239 -96.7161 -34.0741 -84.3499 258.991 85.3288 -6.93873 97.0495 -1155.3 ENERGY: 3830900 6358.8878 12246.5568 5030.5713 231.7309 -113466.2933 1297.7654 1.1503 0.0000 35413.8564 -52885.7744 310.2742 -88299.6307 -52696.7205 310.4390 -11915.7288 421.9223 453713.8202 -8.4525 -10.0246 SMD 3831000 -10.3401 -6.46947 -32.9956 0 -0 22.1093 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3831000 -11384.5 -207.219 -4.50661 -207.219 -12548.7 697.335 11.7153 682.955 -13426.8 GPRESSURE: 3831000 719.592 45.1477 51.1005 -129.337 -106.956 437.914 17.7511 265.607 -1199.6 PRESSAVG: 3831000 803.678 -131.635 -86.0063 -131.635 317.827 194.443 -67.3182 182.804 -1153.63 GPRESSAVG: 3831000 800.966 -131.224 -71.6095 -126.911 315.853 199.951 -69.014 168.851 -1153.85 TIMING: 3831000 CPU: 1478.96, 0.02337/step Wall: 1478.96, 0.02337/step, 1.09709 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3831000 6420.8514 12329.7460 5025.9191 255.5098 -113745.5437 1494.5583 1.8612 0.0000 35336.2422 -52880.8557 309.5942 -88217.0979 -52693.1765 310.1092 -12453.3311 -195.6532 454938.4068 -10.7096 -12.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3831000 WRITING COORDINATES TO DCD FILE AT STEP 3831000 WRITING COORDINATES TO RESTART FILE AT STEP 3831000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3831000 FINISHED WRITING RESTART VELOCITIES SMD 3831100 -10.4434 -6.58859 -32.7595 0 0 -60.2873 PRESSURE: 3831100 -11511.9 51.0266 24.4735 51.0266 -11971.9 170.923 33.1763 152.371 -13097.3 GPRESSURE: 3831100 429.714 -77.9055 -52.2742 -20.764 396.657 -138.857 45.5947 95.6286 -1081.76 PRESSAVG: 3831100 717.187 -71.6938 82.3191 -71.6938 297.326 84.4681 91.9517 67.0959 -1080.98 GPRESSAVG: 3831100 706.682 -59.8407 78.9833 -84.4182 294.287 69.2044 99.4535 81.793 -1074.66 ENERGY: 3831100 6444.2050 12345.3581 5003.0229 258.0851 -113347.1709 1160.7047 1.9622 0.0000 35216.6873 -52917.1455 308.5467 -88133.8328 -52728.2401 309.4281 -12193.7203 -85.1301 455933.9979 -22.1570 -24.5635 SMD 3831200 -11.1022 -7.15504 -32.4732 0 0 -160.081 PRESSURE: 3831200 -11282.3 -246.731 62.5912 -246.731 -11891.2 126.751 79.5354 98.7639 -13588.1 GPRESSURE: 3831200 616.306 -201.385 -8.86889 -236.621 505.721 134.472 -92.3555 -163.409 -1265.43 PRESSAVG: 3831200 828.987 -126.468 65.6649 -126.468 276.921 223.739 77.6003 204.268 -1085.3 GPRESSAVG: 3831200 834.962 -137.47 67.4801 -124.869 270.727 240.048 70.6274 198.1 -1096.07 ENERGY: 3831200 6417.2001 12312.2897 5004.8926 250.6073 -113486.5760 1294.7471 3.4635 0.0000 35253.9533 -52949.4223 308.8732 -88203.3757 -52761.9079 309.2903 -12253.8549 -47.7999 455820.6685 6.8679 3.2049 SMD 3831300 -10.8644 -6.85837 -32.5621 0 0 -129.546 PRESSURE: 3831300 -11403.3 -255.869 -300.09 -255.869 -12330.4 428.495 -284.82 402.659 -13608 GPRESSURE: 3831300 637.096 -84.4987 -255.481 -152.362 -78.7637 217.513 -318.591 274.461 -1273.32 PRESSAVG: 3831300 839.708 -223.725 0.808872 -223.725 254.287 158.6 18.485 135.536 -1181.95 GPRESSAVG: 3831300 837.625 -228.943 -5.21599 -218.784 257.124 153.298 24.439 142.245 -1168.95 ENERGY: 3831300 6446.6925 12304.9130 4991.1440 239.1948 -113166.8189 870.2577 2.6828 0.0000 35287.6313 -53024.3028 309.1683 -88311.9341 -52834.2880 309.4579 -12447.2192 -238.3307 455054.8612 -29.3181 -24.7346 SMD 3831400 -10.7056 -6.22901 -32.7877 0 0 -51.5088 PRESSURE: 3831400 -11435.3 -96.0128 -409.519 -96.0128 -11770.7 400.623 -396.157 377.355 -13472.1 GPRESSURE: 3831400 820.466 125.897 -218.643 123.163 487.849 334.255 -189.014 280.478 -1210.28 PRESSAVG: 3831400 845.964 -89.3164 -50.9507 -89.3164 342.764 277.859 -36.1318 252.383 -1168.58 GPRESSAVG: 3831400 843.385 -79.8725 -45.2244 -86.9498 346.555 281.336 -46.116 246.207 -1173.15 ENERGY: 3831400 6436.0148 12217.1726 5010.2687 254.7289 -113640.2058 1211.9239 2.1931 0.0000 35501.7876 -53006.1162 311.0446 -88507.9038 -52811.9889 310.3137 -12226.0344 32.6771 453821.0508 6.7159 5.5974 SMD 3831500 -10.7692 -6.25421 -32.6914 0 0 -85.3038 PRESSURE: 3831500 -11138.1 -148.62 -27.5123 -148.62 -11440.2 34.4799 -24.0458 15.8426 -12825.5 GPRESSURE: 3831500 1063.41 -90.0749 198.74 116.816 557.957 149.809 31.3498 87.3371 -860.065 PRESSAVG: 3831500 771.456 -142.964 74.4471 -142.964 273.183 143.502 87.1413 122.351 -1124.17 GPRESSAVG: 3831500 772.661 -142.872 74.7079 -147.187 265.046 139.048 90.4839 122.58 -1121.36 ENERGY: 3831500 6288.3015 12339.8564 5018.9363 250.7369 -113424.5080 1297.8263 0.7780 0.0000 35264.9304 -52963.1422 308.9694 -88228.0726 -52768.9915 310.0303 -11801.2758 253.7670 454756.8426 -26.5104 -27.8841 SMD 3831600 -10.1207 -6.50193 -32.8672 0 0 -24.6018 PRESSURE: 3831600 -11234.6 -103.478 206.662 -103.478 -11820.8 32.0611 214.402 18.8051 -13075.6 GPRESSURE: 3831600 773.577 -107.211 183.836 -45.0768 228.223 27.3222 186.819 27.5736 -1110.85 PRESSAVG: 3831600 838.737 -132.641 83.8894 -132.641 339.278 129.46 90.2834 115.855 -1148.1 GPRESSAVG: 3831600 843.095 -143.382 75.4707 -126.645 341.143 136.031 92.9637 116.821 -1147.31 ENERGY: 3831600 6392.0543 12271.1161 5013.2871 247.4979 -113195.5463 1140.0444 1.0979 0.0000 35243.9641 -52886.4845 308.7857 -88130.4486 -52694.6689 309.0682 -12043.6718 -36.3489 455578.2245 9.9729 12.3105 SMD 3831700 -10.202 -6.77753 -32.8174 0 0 -42.252 PRESSURE: 3831700 -11555.6 47.6447 -27.1441 47.6447 -12087.5 237.718 -17.2798 230.077 -12825.4 GPRESSURE: 3831700 724.933 -160.264 -165.687 -59.815 -32.2106 121.456 -36.0611 12.0046 -924.619 PRESSAVG: 3831700 807.076 -144.49 40.0361 -144.49 220.22 265.276 49.4116 258.496 -1007.95 GPRESSAVG: 3831700 811.433 -149.435 44.9133 -144.955 225.643 268.27 50.3074 258.399 -1013.17 ENERGY: 3831700 6387.8066 12261.4878 5071.9782 253.2704 -113275.2558 1109.9429 1.0823 0.0000 35375.8259 -52813.8616 309.9410 -88189.6875 -52625.8108 309.5758 -12156.1612 -77.2990 455674.4799 6.4495 7.9683 SMD 3831800 -10.3047 -6.54968 -32.8607 0 0 -27.5377 PRESSURE: 3831800 -11905.1 -390.846 -278.632 -390.846 -11942.2 333.203 -276.915 312.616 -13072.5 GPRESSURE: 3831800 504.524 -263.017 -189.615 -203.644 208.911 94.5217 -147.958 -103.584 -984.434 PRESSAVG: 3831800 794.515 -164.584 4.96172 -164.584 346.276 266.805 11.1695 254.771 -1114.67 GPRESSAVG: 3831800 791.765 -157.418 4.25512 -176.814 347.122 254 14.0208 256.21 -1119.85 ENERGY: 3831800 6361.6875 12251.2972 5034.2866 251.7109 -113301.6693 1227.2270 1.0055 0.0000 35323.0616 -52851.3930 309.4787 -88174.4546 -52671.2189 310.7068 -12306.6001 -90.3330 455928.2811 8.7054 6.3446 SMD 3831900 -10.425 -6.82596 -32.7546 0 0 -64.742 PRESSURE: 3831900 -10883.1 -236.384 -232.897 -236.384 -11429.2 101.297 -229.579 73.5418 -13576.9 GPRESSURE: 3831900 1235.31 -69.139 -96.7474 -85.6705 690.303 -84.484 71.5124 105.245 -1106.56 PRESSAVG: 3831900 795.593 -149.275 -33.632 -149.275 214.232 246.736 -32.1787 221.371 -1143.13 GPRESSAVG: 3831900 789.128 -143.871 -32.2364 -148.885 205.088 242.697 -29.5388 212.704 -1137.98 ENERGY: 3831900 6354.7596 12322.4532 5053.4915 255.6710 -113170.1291 1201.5713 2.2022 0.0000 35123.8604 -52856.1199 307.7334 -87979.9803 -52671.8064 309.4862 -11963.0834 273.0178 456161.2428 -44.4342 -47.9212 SMD 3832000 -10.0223 -6.56543 -32.8936 0 0 -16.8291 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3832000 -11691.8 71.9234 -445.931 71.9234 -12135.7 30.7116 -445.327 4.42087 -13734.4 GPRESSURE: 3832000 542.452 157.399 -414.734 93.3181 -105.841 5.81406 -251.809 238.134 -1422.25 PRESSAVG: 3832000 843.99 -159.266 -101.743 -159.266 281.186 118.192 -100.327 90.3127 -1102.13 GPRESSAVG: 3832000 851.284 -159.207 -98.7238 -152.788 286.945 129.038 -101.537 100.545 -1101.79 TIMING: 3832000 CPU: 1502.38, 0.0234219/step Wall: 1502.38, 0.0234219/step, 1.09302 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3832000 6504.4395 12437.4882 4998.6252 257.4548 -113151.3775 1031.3786 2.3571 0.0000 34984.2126 -52935.4215 306.5099 -87919.6342 -52750.0561 309.6127 -12520.6502 -328.5451 456980.6335 7.6810 12.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3832000 WRITING COORDINATES TO DCD FILE AT STEP 3832000 WRITING COORDINATES TO RESTART FILE AT STEP 3832000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3832000 FINISHED WRITING RESTART VELOCITIES SMD 3832100 -9.55084 -6.67555 -32.722 0 0 -76.776 PRESSURE: 3832100 -11800.4 6.49969 -407.78 6.49969 -11532.7 87.8855 -405.903 58.1482 -13060.4 GPRESSURE: 3832100 783.263 -58.0981 -59.4019 54.2434 728.517 210.124 -317.017 58.1924 -891.959 PRESSAVG: 3832100 785.071 -168.91 -52.1197 -168.91 362.335 77.6312 -50.5599 51.4883 -1235.77 GPRESSAVG: 3832100 790.939 -164.081 -47.8081 -177.502 362.693 76.6672 -56.8558 45.6822 -1237.01 ENERGY: 3832100 6390.5630 12376.0290 4976.0994 238.1571 -113627.5090 1329.8272 2.4775 0.0000 35312.7558 -53001.5999 309.3884 -88314.3558 -52813.3089 309.4757 -12131.1718 206.6071 455719.4830 -29.4538 -27.7937 SMD 3832200 -9.37014 -6.57429 -33.1476 -0 -0 70.7359 PRESSURE: 3832200 -11775.3 -358.117 -379.686 -358.117 -11713.6 336.096 -379.165 316.647 -12911.7 GPRESSURE: 3832200 939.975 -286.63 28.837 -111.993 696.576 269.789 -95.355 197.211 -1077.4 PRESSAVG: 3832200 780.309 -230.744 -14.8052 -230.744 473.44 121.547 -16.1202 100.651 -1117.44 GPRESSAVG: 3832200 776.877 -234.447 -19.5157 -226.02 470.737 128.312 -12.2133 99.9466 -1115.23 ENERGY: 3832200 6333.0156 12222.7657 4967.1596 253.9896 -113369.5091 1281.8657 1.0475 0.0000 35304.4958 -53005.1697 309.3160 -88309.6655 -52822.3073 309.6399 -12133.5013 186.3844 456396.8223 45.4348 44.1273 LDB: ============= START OF LOAD BALANCING ============== 1515.26 LDB: ============== END OF LOAD BALANCING =============== 1515.26 SMD 3832300 -9.3352 -6.75172 -33.3555 -0 -0 142.601 PRESSURE: 3832300 -11807.3 -137.425 -42.8155 -137.425 -11977.5 579.308 -41.9274 567.483 -13170.5 GPRESSURE: 3832300 595.348 48.7414 167.351 22.804 117.192 341.654 7.12801 175.955 -1505.85 PRESSAVG: 3832300 683.784 -169.938 -30.4262 -169.938 444.404 112.245 -31.6035 94.331 -1095.81 GPRESSAVG: 3832300 676.269 -165.582 -31.2365 -164.961 446.249 103.234 -29.9469 91.8197 -1103.67 ENERGY: 3832300 6326.3433 12198.4393 5023.1274 262.1650 -113323.7716 1072.6472 0.6602 0.0000 35370.4183 -53069.9709 309.8936 -88440.3892 -52874.5908 308.9772 -12318.4235 -264.4374 456955.8766 10.7934 6.2837 LDB: ============= START OF LOAD BALANCING ============== 1517.6 LDB: TIME 1517.6 LOAD: AVG 1.61785 MAX 1.67133 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33177 LDB: TIME 1517.6 LOAD: AVG 1.61785 MAX 1.67133 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33177 LDB: ============== END OF LOAD BALANCING =============== 1517.6 SMD 3832400 -9.15959 -6.92709 -32.8541 0 0 -31.9109 PRESSURE: 3832400 -11872.9 -311.288 90.0047 -311.288 -11419.8 257.731 81.6213 237.266 -13264.9 GPRESSURE: 3832400 808.518 -347.132 51.6329 -96.4489 621.531 148.533 68.56 287.274 -1221.31 PRESSAVG: 3832400 617.006 -118.848 -21.1658 -118.848 487.116 166.442 -24.652 149.967 -1103.51 GPRESSAVG: 3832400 617.141 -126.367 -23.7838 -118.564 487.732 161.532 -27.0661 153.035 -1099.47 ENERGY: 3832400 6566.9986 12226.2560 5093.2136 243.4154 -113280.5190 1255.7559 1.0749 0.0000 34936.7314 -52957.0731 306.0939 -87893.8045 -52774.0630 308.8513 -12185.8703 69.5812 456441.6987 0.2046 1.8026 SMD 3832500 -8.83554 -6.54906 -33.0687 -0 -0 42.2838 PRESSURE: 3832500 -11923.9 -467.685 -82.9985 -467.685 -11777.5 175.902 -87.7896 155.204 -13610.4 GPRESSURE: 3832500 449.861 -427.565 6.13288 -353.748 601.787 -43.6013 41.7783 -59.2734 -1259.62 PRESSAVG: 3832500 584.266 -228.082 -45.9928 -228.082 451.566 92.5834 -54.1006 71.5969 -1010.92 GPRESSAVG: 3832500 584.92 -235.106 -38.1453 -225.63 450.395 93.6393 -57.46 66.8376 -1005.11 ENERGY: 3832500 6410.8419 12142.7678 4980.5293 239.2212 -113395.1604 1242.9105 0.9551 0.0000 35398.7934 -52979.1412 310.1422 -88377.9346 -52789.1098 308.9016 -12437.2606 -69.3247 456553.7088 8.3058 10.0682 SMD 3832600 -8.4578 -6.71866 -33.5253 -0 -0 200.554 PRESSURE: 3832600 -11080.2 -678.581 113.228 -678.581 -10824.5 132.237 107.913 116.997 -13157.4 GPRESSURE: 3832600 991.607 -303.302 97.3015 -376.284 1082.1 16.1774 -24.091 247.281 -866.125 PRESSAVG: 3832600 677.446 -161.908 -19.4922 -161.908 641.023 93.0223 -25.054 73.5445 -1270.33 GPRESSAVG: 3832600 672.238 -163.664 -19.9408 -163.333 633.604 108.839 -20.142 72.3215 -1258.71 ENERGY: 3832600 6410.0479 12157.1240 5044.4588 258.9276 -113543.9503 1322.4449 0.7493 0.0000 35351.6594 -52998.5383 309.7293 -88350.1977 -52812.5295 309.4546 -11687.3784 402.5282 455452.7252 16.0465 15.7113 SMD 3832700 -8.44259 -6.83735 -33.428 -0 -0 166.397 PRESSURE: 3832700 -11566.3 -532.472 116.166 -532.472 -12233.3 7.00821 124.032 -12.868 -13518.4 GPRESSURE: 3832700 432.934 -131.642 230.649 -91.3212 30.7307 160.602 -80.3491 99.5424 -1340.89 PRESSAVG: 3832700 700.291 -200.265 38.2038 -200.265 443.241 129.396 40.1349 112.403 -1075.14 GPRESSAVG: 3832700 703.796 -183.106 26.4007 -206.162 450.427 127.604 41.2508 121.532 -1086.67 ENERGY: 3832700 6343.1890 12137.4850 5003.1629 251.4772 -113491.3335 1288.3667 1.4563 0.0000 35477.3777 -52988.8188 310.8307 -88466.1964 -52798.1036 309.5972 -12439.2944 -292.4091 456616.3272 22.7972 22.5176 SMD 3832800 -8.76379 -6.87732 -33.414 -0 -0 161.187 PRESSURE: 3832800 -11639.9 -190.588 -21.2265 -190.588 -12811.5 116.576 -16.4051 88.6999 -13407.4 GPRESSURE: 3832800 494.384 -66.2003 -11.3334 -170.085 -479.506 150.876 43.2777 -67.6151 -1344.86 PRESSAVG: 3832800 681.227 -203.663 63.7035 -203.663 375.778 174.133 68.898 149.698 -1176.36 GPRESSAVG: 3832800 688.814 -216.631 67.999 -196.395 373.861 168.425 66.0193 147.013 -1178.99 ENERGY: 3832800 6394.9419 12257.4327 5053.2617 243.1211 -113225.8411 1104.3071 3.5173 0.0000 35265.5746 -52903.6846 308.9750 -88169.2593 -52716.9025 309.5310 -12619.5852 -443.3277 456893.2694 -39.7836 -38.7723 SMD 3832900 -9.46437 -6.95427 -33.4249 -0 -0 164.622 PRESSURE: 3832900 -11686.6 -572.839 191.882 -572.839 -11943.7 88.433 194.694 62.7057 -12994.9 GPRESSURE: 3832900 404.838 -220.826 227.269 -445.384 128.141 201.679 171.875 83.028 -1148.44 PRESSAVG: 3832900 848.091 -182.661 33.2872 -182.661 372.749 56.9956 36.8554 29.7474 -1085.56 GPRESSAVG: 3832900 840.624 -180.519 36.7496 -183.279 371.214 60.629 41.7304 25.1087 -1082.95 ENERGY: 3832900 6377.5831 12172.5604 5064.3260 230.7648 -113073.2421 1058.4973 3.1158 0.0000 35288.7192 -52877.6755 309.1778 -88166.3947 -52692.3537 309.7560 -12208.3784 -205.1526 455994.6333 45.0937 42.9641 SMD 3833000 -9.46433 -7.05918 -33.1396 -0 -0 65.1705 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3833000 -10986.5 -671.904 104.058 -671.904 -11841.8 125.835 103.694 106.153 -13164.6 GPRESSURE: 3833000 1076.56 -337.339 62.07 -428.678 323.961 228.424 43.8555 114.316 -1001.86 PRESSAVG: 3833000 847.347 -221.102 26.7124 -221.102 311.136 137.098 29.2691 112.267 -1188.18 GPRESSAVG: 3833000 848.369 -216.703 30.7116 -228.441 312.539 138.953 23.386 116.038 -1195.87 TIMING: 3833000 CPU: 1525.81, 0.0234277/step Wall: 1525.81, 0.0234277/step, 1.08678 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3833000 6295.5812 12286.7952 5039.7005 257.1702 -113263.0738 1053.5539 2.3844 0.0000 35449.7363 -52878.1522 310.5885 -88327.8885 -52691.3605 309.8336 -11997.6171 132.8852 455818.7419 -9.9006 -11.6553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3833000 WRITING COORDINATES TO DCD FILE AT STEP 3833000 WRITING COORDINATES TO RESTART FILE AT STEP 3833000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3833000 FINISHED WRITING RESTART VELOCITIES SMD 3833100 -9.4283 -7.12671 -33.1172 -0 -0 57.0407 PRESSURE: 3833100 -10970.3 -485.954 -133.247 -485.954 -11742 331.777 -123.63 317.578 -13234.3 GPRESSURE: 3833100 1119.85 -118.583 306.885 -211.48 561.657 199.97 203.178 204.376 -946.501 PRESSAVG: 3833100 844.518 -262.416 29.1405 -262.416 378.267 93.2565 34.259 77.8347 -1273.4 GPRESSAVG: 3833100 841.776 -260.435 23.6745 -263.003 383.661 90.8194 32.2584 76.0593 -1267.21 ENERGY: 3833100 6377.9984 12237.7282 5006.5681 248.0716 -113231.9964 1224.6859 1.9423 0.0000 35226.1492 -52908.8527 308.6296 -88135.0020 -52726.7945 309.7622 -11982.2005 245.0014 455417.2000 -16.8726 -13.9238 SMD 3833200 -9.03831 -7.29202 -33.0687 -0 -0 39.8471 PRESSURE: 3833200 -11634.8 -275.531 -281.666 -275.531 -12312.3 353.327 -275.79 325.79 -13337.5 GPRESSURE: 3833200 433.25 -84.726 -130.051 -76.9031 -31.7029 401.842 -95.5938 244.533 -967.49 PRESSAVG: 3833200 714.204 -249.79 13.3784 -249.79 260.928 269.617 21.5941 249.91 -1022.78 GPRESSAVG: 3833200 712.338 -260.237 11.0825 -243.875 256.728 258.658 26.0878 242.541 -1023.89 ENERGY: 3833200 6412.1109 12211.3706 5036.3466 236.4650 -112985.5975 999.4538 2.7895 0.0000 35163.8992 -52923.1620 308.0842 -88087.0611 -52736.8681 309.4379 -12428.2022 -188.6477 455825.5937 -15.8822 -18.2760 SMD 3833300 -9.35164 -7.20637 -32.8829 0 0 -25.044 PRESSURE: 3833300 -11327.9 -496.494 -115.701 -496.494 -12028.6 44.979 -112.104 22.4789 -12970.2 GPRESSURE: 3833300 1115.3 -151.859 -12.8312 -206.119 211.424 162.676 -84.991 144.566 -611.031 PRESSAVG: 3833300 689.057 -188.585 -20.1395 -188.585 360.941 141.394 -15.5094 114.308 -1138.93 GPRESSAVG: 3833300 698.165 -188.608 -26.5997 -186.707 360.346 145.044 -15.885 114.374 -1141.85 ENERGY: 3833300 6309.4857 12114.8551 5053.5784 253.1733 -113268.3978 1159.9792 1.8805 0.0000 35420.7819 -52954.6637 310.3349 -88375.4456 -52762.6467 309.7015 -12108.9044 238.5649 454899.7954 -29.6431 -27.7803 SMD 3833400 -9.71116 -7.048 -33.2216 0 -0 92.2842 PRESSURE: 3833400 -11471.7 -255.853 -142.232 -255.853 -11653.3 164.83 -143.91 141.056 -12947.3 GPRESSURE: 3833400 872.763 -274.87 -105.316 -256.699 659.394 85.095 -167.741 231.839 -702.814 PRESSAVG: 3833400 694.509 -278.471 79.0159 -278.471 376.603 75.3227 79.5734 53.9291 -1049.6 GPRESSAVG: 3833400 695.707 -275.951 87.8565 -281.935 375.79 84.4539 76.286 52.9757 -1042.16 ENERGY: 3833400 6347.5722 12083.6807 5017.6305 254.2623 -113321.1682 1345.2563 2.1251 0.0000 35269.6176 -53001.0234 309.0105 -88270.6410 -52815.5494 308.9705 -12024.1108 276.4477 455514.8213 7.1690 9.7785 SMD 3833500 -9.41158 -7.36606 -33.0951 -0 -0 47.9804 PRESSURE: 3833500 -11491.9 -697.791 -165.252 -697.791 -11312.7 -144.203 -161.639 -165.549 -12773.4 GPRESSURE: 3833500 602.732 -470.318 -246.287 -338.052 376.829 -223.716 -78.33 -37.6416 -1004.82 PRESSAVG: 3833500 635.936 -277.646 -36.8565 -277.646 375.948 177.097 -36.2064 152.77 -1026.12 GPRESSAVG: 3833500 624.215 -277.251 -48.4746 -275.777 368.101 163.848 -28.203 163.104 -1031.3 ENERGY: 3833500 6338.4153 12272.5316 5055.7058 251.3955 -112882.5500 939.6346 2.1019 0.0000 35041.6421 -52981.1232 307.0131 -88022.7653 -52798.8066 309.0825 -11859.3317 -8.4183 456238.3988 -4.7467 -12.9951 SMD 3833600 -8.99875 -7.21615 -33.1357 -0 -0 61.7205 PRESSURE: 3833600 -11257.3 -655.009 161.999 -655.009 -11691.1 126.65 165.929 114.229 -12767.3 GPRESSURE: 3833600 770.487 -133.365 -22.3498 -378.743 175.023 194.862 -98.5519 141.39 -1038.55 PRESSAVG: 3833600 734.817 -273.072 -27.9364 -273.072 358.04 205.057 -24.0241 188.025 -1092.86 GPRESSAVG: 3833600 737.591 -260.334 -13.9773 -274.728 365.712 212.103 -36.8671 182.967 -1089.19 ENERGY: 3833600 6423.8239 12257.2405 5042.1522 269.4531 -113190.3507 1169.1293 2.5467 0.0000 35127.2878 -52898.7172 307.7634 -88026.0050 -52714.0500 308.5536 -11905.2134 -31.0147 455432.3732 -0.0011 4.7047 SMD 3833700 -8.77584 -7.14794 -33.0081 -0 -0 17.0732 PRESSURE: 3833700 -11476.7 -494.135 183.917 -494.135 -11795.1 123.953 178.485 100.74 -12849.5 GPRESSURE: 3833700 571.08 -69.4409 -160.694 -344.624 175.846 133.285 5.31927 -38.6153 -960.404 PRESSAVG: 3833700 655.665 -257.805 156.627 -257.805 405.411 120.23 155.002 106.508 -1058.75 GPRESSAVG: 3833700 663.306 -269.911 149.335 -259.506 409.748 117.329 157.312 113.321 -1062.59 ENERGY: 3833700 6302.3917 12338.6606 5035.6321 252.9690 -113011.4250 1068.9928 3.3014 0.0000 35225.4017 -52784.0759 308.6231 -88009.4775 -52602.2220 309.5314 -12040.4510 -71.1595 454827.0141 0.7747 3.4884 SMD 3833800 -8.6704 -6.9301 -32.6238 0 0 -116.786 PRESSURE: 3833800 -11765 -153.866 147.422 -153.866 -12198 -2.4217 138.664 -22.7415 -13035.5 GPRESSURE: 3833800 498.892 -266.376 69.6208 -85.0601 292.73 -13 163.562 -108.976 -837.712 PRESSAVG: 3833800 723.537 -144.97 13.9595 -144.97 270.857 60.1262 6.75595 38.9178 -1004.92 GPRESSAVG: 3833800 723.103 -132.685 18.4532 -151.07 263.931 57.4074 17.2787 36.4586 -1000.81 ENERGY: 3833800 6404.3604 12156.3806 5035.2211 246.3730 -112985.6816 966.0547 2.1913 0.0000 35431.9472 -52743.1533 310.4327 -88175.1005 -52555.7966 310.2299 -12332.8234 -15.3631 455741.1483 -3.5100 -4.5929 SMD 3833900 -9.07067 -7.04123 -33.0442 -0 -0 28.9164 PRESSURE: 3833900 -11584.3 -33.4114 -90.8119 -33.4114 -12069.5 364.452 -104.619 351.769 -13112.8 GPRESSURE: 3833900 441.334 -24.1347 -97.919 46.1478 -77.6068 147.409 -330.526 132.393 -911.56 PRESSAVG: 3833900 658.633 -148.33 76.3711 -148.33 302.079 61.2895 62.8668 45.1679 -847.059 GPRESSAVG: 3833900 649.763 -163.53 71.7069 -138.826 304.575 62.8848 57.2597 43.1413 -849.736 ENERGY: 3833900 6287.2103 12302.2297 4987.7700 233.9020 -112979.7070 956.4394 1.2882 0.0000 35493.5600 -52717.3075 310.9725 -88210.8675 -52524.1516 310.1099 -12255.5146 -182.6109 455896.7190 37.8844 34.8676 SMD 3834000 -9.38201 -7.04482 -33.0209 -0 -0 20.4752 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3834000 -11733.3 -288.794 137.281 -288.794 -11634.7 290.235 126.116 267.944 -12683.9 GPRESSURE: 3834000 633.262 -330.209 104.785 -337.257 461.103 218.183 160.783 27.0929 -688.489 PRESSAVG: 3834000 611.802 -155.727 145.907 -155.727 311.37 46.3225 133.87 28.1573 -1013.82 GPRESSAVG: 3834000 613.331 -153.688 154.447 -158.825 316.162 57.0852 130.962 28.3028 -1018.55 TIMING: 3834000 CPU: 1549.19, 0.0233826/step Wall: 1549.19, 0.0233826/step, 1.0782 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3834000 6332.4041 12235.3366 5020.5577 238.8539 -112871.7567 1161.2650 2.2252 0.0000 35113.2661 -52767.8481 307.6406 -87881.1142 -52583.1821 310.0616 -12017.3357 135.2918 455929.1571 -30.2151 -29.6870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3834000 WRITING COORDINATES TO DCD FILE AT STEP 3834000 WRITING COORDINATES TO RESTART FILE AT STEP 3834000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3834000 FINISHED WRITING RESTART VELOCITIES SMD 3834100 -9.24468 -7.13928 -32.8663 0 0 -33.5943 PRESSURE: 3834100 -12033.8 -155.383 339.542 -155.383 -11745.5 99.9154 336.621 68.1546 -13218.5 GPRESSURE: 3834100 384.599 -333.895 67.4081 -223.591 458.923 82.544 296.191 44.5571 -985.047 PRESSAVG: 3834100 681.674 -119.384 192.207 -119.384 396.09 64.2719 186.689 36.946 -1000.49 GPRESSAVG: 3834100 679.075 -126.292 176.809 -110.92 392.115 51.5862 192.252 43.6781 -996.925 ENERGY: 3834100 6425.8163 12310.5382 5016.4525 248.8389 -113144.4562 1039.9275 2.5610 0.0000 35399.7329 -52700.5890 310.1504 -88100.3218 -52514.6909 308.9648 -12332.5941 -47.1751 455637.5580 25.7589 24.7551 SMD 3834200 -8.8353 -6.93121 -32.9354 0 0 -9.91912 PRESSURE: 3834200 -11242.1 -36.4995 96.8553 -36.4995 -11299.1 -338.222 95.7412 -362.369 -13020.9 GPRESSURE: 3834200 884.766 -128.165 -36.0442 -33.2233 757.732 -4.62603 34.3464 16.5853 -941.391 PRESSAVG: 3834200 656.592 -143.913 21.2944 -143.913 368.225 39.3876 22.0311 11.5766 -1081.36 GPRESSAVG: 3834200 655.723 -140.112 40.0927 -142.593 377.186 45.8792 21.1762 16.1474 -1079.37 ENERGY: 3834200 6376.3530 12309.0683 4977.6311 236.0256 -113053.8055 1034.7026 2.0027 0.0000 35362.9568 -52755.0654 309.8282 -88118.0222 -52567.1656 310.0251 -11854.0239 233.7025 456484.2372 -18.8468 -15.4875 SMD 3834300 -8.72786 -6.90802 -32.9777 -0 -0 4.39717 PRESSURE: 3834300 -11167.7 -339.223 467.999 -339.223 -11475.8 -341.108 470.179 -361.636 -12578.8 GPRESSURE: 3834300 946.981 -199 213.735 -81.142 384.011 -26.2097 400.557 -182.588 -641.759 PRESSAVG: 3834300 759.257 -32.1381 205.154 -32.1381 387.924 26.8195 204.402 3.83082 -1095.45 GPRESSAVG: 3834300 762.797 -25.6674 203.836 -45.2362 382.507 30.67 199.811 -8.35227 -1095.6 ENERGY: 3834300 6212.5046 12296.3996 5029.8713 246.5554 -113212.8883 1310.1764 1.9915 0.0000 35269.4301 -52845.9594 309.0088 -88115.3894 -52656.3736 309.5350 -11740.7520 229.7442 455343.4742 17.2450 16.5694 SMD 3834400 -8.72012 -7.37474 -32.5474 0 0 -145.426 PRESSURE: 3834400 -11392 -291.879 103.653 -291.879 -11293.6 -496.644 102.628 -509.087 -13150.7 GPRESSURE: 3834400 676.556 -8.10902 140.539 -115.51 738.653 -276.987 128.792 -255.651 -954.629 PRESSAVG: 3834400 724.46 -89.0989 59.2664 -89.0989 393.849 -147.471 59.3168 -164.526 -1118.23 GPRESSAVG: 3834400 723.192 -83.8336 51.2349 -88.6161 394.582 -149.788 56.2809 -160.924 -1115.05 ENERGY: 3834400 6377.1535 12292.9142 4963.2858 268.4457 -112810.3438 900.5498 0.2755 0.0000 35144.0687 -52863.6506 307.9105 -88007.7193 -52689.0824 308.9986 -11945.4252 153.5268 456136.4351 0.0252 0.9078 SMD 3834500 -8.94223 -7.41425 -32.7 0 0 -92.7663 PRESSURE: 3834500 -11341.2 -267.931 -123.556 -267.931 -11916.1 -149.797 -128.193 -161.408 -13198.7 GPRESSURE: 3834500 943.506 -47.3816 -2.86159 -50.4373 648.236 194.791 -38.9522 -115.726 -939.756 PRESSAVG: 3834500 724.192 -100.154 97.4211 -100.154 394.388 -25.5386 93.4473 -40.2785 -1100.03 GPRESSAVG: 3834500 730.152 -99.0545 93.3922 -101.962 389.68 -27.1916 101.842 -48.505 -1095.69 ENERGY: 3834500 6435.6512 12216.4952 4979.7692 254.2178 -113234.7486 1256.1599 0.6954 0.0000 35174.8323 -52916.9277 308.1800 -88091.7601 -52731.2471 309.2986 -12152.0154 217.3290 454705.3155 6.1824 8.0464 SMD 3834600 -9.174 -7.54658 -32.5944 0 0 -129.799 PRESSURE: 3834600 -11581.1 -121.449 -82.9982 -121.449 -12214 93.6283 -84.5449 82.7617 -13638.8 GPRESSURE: 3834600 691.877 -23.4253 -93.4902 47.3153 366.767 64.1037 -114.106 231.636 -1234.99 PRESSAVG: 3834600 756.93 -35.5663 146.464 -35.5663 391.03 -86.3199 141.563 -100.926 -1109.17 GPRESSAVG: 3834600 751.802 -49.4998 142.698 -40.8666 392.503 -73.0728 138.792 -103.964 -1114.34 ENERGY: 3834600 6460.7670 12268.4814 5010.0544 238.0507 -112959.1146 949.5962 0.9482 0.0000 35047.2618 -52983.9550 307.0623 -88031.2168 -52801.9825 309.3385 -12477.9443 -58.7830 455058.2546 12.9314 9.9879 SMD 3834700 -9.32143 -7.65056 -33.0204 -0 -0 17.845 PRESSURE: 3834700 -11392.5 -49.5163 492.56 -49.5163 -11984.3 -313.879 493.382 -321.78 -13993.6 GPRESSURE: 3834700 856.33 -102.235 380.331 -234.591 196.074 -109.405 322.334 -73.2284 -1231.77 PRESSAVG: 3834700 819.472 -67.9565 134.927 -67.9565 368.699 -52.7435 134.998 -60.8959 -1182.18 GPRESSAVG: 3834700 816.193 -58.4632 143.95 -68.7403 364.656 -69.4033 127.873 -52.341 -1180.61 ENERGY: 3834700 6327.2758 12073.5975 5013.4080 243.1599 -113150.6462 1206.4794 0.2142 0.0000 35293.0996 -52993.4119 309.2162 -88286.5115 -52806.7927 309.5046 -12456.8167 -59.7879 454755.0496 1.9970 0.0814 SMD 3834800 -9.46219 -7.84961 -33.1197 -0 -0 52.0003 PRESSURE: 3834800 -11465.5 188.053 128.816 188.053 -11726.1 -420.77 137.155 -426.703 -13405.7 GPRESSURE: 3834800 745.941 208.176 57.3192 70.6809 196.157 -133.603 300.344 -68.2561 -969.805 PRESSAVG: 3834800 790.863 33.8143 192.362 33.8143 352.838 -75.3411 197.417 -82.3446 -1135.19 GPRESSAVG: 3834800 796.024 25.9387 189.506 46.9312 355.143 -74.832 209.006 -87.0418 -1146.02 ENERGY: 3834800 6317.4454 12232.1959 5017.3246 250.1038 -113247.4815 1190.4297 0.5599 0.0000 35243.1494 -52996.2728 308.7786 -88239.4222 -52810.8345 309.2196 -12199.0940 -9.2356 455037.5245 2.8358 1.7155 SMD 3834900 -9.23815 -7.65053 -33.2811 -0 -0 107.719 PRESSURE: 3834900 -11583.3 -136.232 6.40889 -136.232 -11167.2 12.5615 12.5462 0.742886 -12863.6 GPRESSURE: 3834900 727.85 -66.8756 134.659 56.9904 623.153 202.981 161.399 229.215 -1035.88 PRESSAVG: 3834900 819.888 -188.791 255.768 -188.791 357.016 0.835861 266.643 -10.516 -1204.97 GPRESSAVG: 3834900 815.338 -184.717 267.147 -193.274 355.901 -2.274 252.764 -3.25956 -1200.99 ENERGY: 3834900 6361.7194 12230.4518 4969.6108 230.5649 -113390.7489 1296.9138 1.4337 0.0000 35292.8730 -53007.1814 309.2142 -88300.0544 -52827.9316 308.7201 -11871.3753 105.0397 454990.6559 -9.3565 -9.9161 SMD 3835000 -9.66182 -7.83005 -32.8247 0 0 -51.1654 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3835000 -11683.2 298.686 321.089 298.686 -11840.1 207.943 323.173 196.255 -13342.9 GPRESSURE: 3835000 803.505 305.563 249.513 81.2483 98.0898 341.652 137.029 181.435 -1405.11 PRESSAVG: 3835000 600.296 -60.9026 137.65 -60.9026 456.729 26.1083 141.568 14.3384 -1102.08 GPRESSAVG: 3835000 604.735 -65.4902 127.842 -54.8319 458.69 22.6032 149.392 10.6527 -1104.17 TIMING: 3835000 CPU: 1572.58, 0.0233936/step Wall: 1572.58, 0.0233936/step, 1.07221 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3835000 6423.8303 12210.7912 4967.1104 228.3601 -113397.2307 1148.4527 1.3290 0.0000 35435.8846 -52981.4724 310.4672 -88417.3570 -52795.8853 309.8362 -12288.7059 -167.8387 454916.7271 -15.0200 -13.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3835000 WRITING COORDINATES TO DCD FILE AT STEP 3835000 WRITING COORDINATES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART VELOCITIES SMD 3835100 -9.81042 -7.88855 -32.7414 0 0 -80.4479 PRESSURE: 3835100 -10653.9 232.168 221.051 232.168 -11068.6 289.592 219.51 279.133 -13002 GPRESSURE: 3835100 1440.41 37.4649 152.579 265.889 836.811 32.6401 305.343 79.5319 -815.529 PRESSAVG: 3835100 773.183 47.8783 212.076 47.8783 463.176 149.283 211.636 135.586 -1186.23 GPRESSAVG: 3835100 777.172 45.643 208.441 40.5705 464.966 158.69 208.3 131.375 -1182.17 ENERGY: 3835100 6369.1859 12191.5847 4993.1696 234.5561 -113311.5762 1384.5756 1.1477 0.0000 35249.0239 -52888.3327 308.8300 -88137.3565 -52705.1691 310.0278 -11574.8244 487.2289 455255.9405 16.7109 19.9910 SMD 3835200 -10.0904 -7.74195 -32.9929 0 -0 6.58208 PRESSURE: 3835200 -11793.3 213.14 195.695 213.14 -11822.4 220.037 193.808 215.985 -13349.1 GPRESSURE: 3835200 539.764 90.4704 201.605 54.7512 335.217 257.241 105.06 52.4716 -1092.52 PRESSAVG: 3835200 700.625 -87.4298 180.797 -87.4298 329.438 70.1533 180.711 62.8119 -1132.08 GPRESSAVG: 3835200 703.675 -77.5509 179.749 -88.5673 327.98 69.8036 181.114 71.0986 -1128.97 ENERGY: 3835200 6446.0832 12251.7522 4961.7730 249.6108 -113333.8430 1417.7482 0.9564 0.0000 35196.4155 -52809.5037 308.3691 -88005.9192 -52627.1615 310.2760 -12321.5849 -72.5145 456099.2818 -34.0054 -32.4376 SMD 3835300 -10.0369 -7.16452 -33.5408 0 -0 196.541 PRESSURE: 3835300 -11499.2 81.2223 262.43 81.2223 -11495.8 224.651 263.228 210.585 -13128.9 GPRESSURE: 3835300 791.873 -6.10003 266.232 -70.7989 772.581 72.5807 161.002 138.935 -661.456 PRESSAVG: 3835300 777.028 57.7375 143.226 57.7375 417.37 60.1768 141.918 52.0866 -1086.13 GPRESSAVG: 3835300 768.139 47.8257 143.931 65.2675 422.616 59.7636 152.158 52.5927 -1086.54 ENERGY: 3835300 6331.0099 12276.6321 5030.8671 237.0217 -113397.7587 1266.5759 1.5489 0.0000 35460.5615 -52793.5417 310.6834 -88254.1031 -52603.8426 310.2047 -12041.2906 300.9992 455514.9512 36.0908 34.7376 SMD 3835400 -9.72 -6.71227 -33.4235 0 -0 155.466 PRESSURE: 3835400 -11801.4 -82.6228 138.466 -82.6228 -12216.8 -318.873 141.583 -336.406 -13472 GPRESSURE: 3835400 368.607 -208.775 114.267 -116.265 -53.4451 -310.595 129.913 -20.8092 -1339.86 PRESSAVG: 3835400 673.793 -51.8641 135.339 -51.8641 362.372 -37.0346 137.938 -53.7883 -1100.56 GPRESSAVG: 3835400 673.924 -53.8351 138.919 -48.8513 359.382 -45.7858 140.876 -49.4217 -1100.12 ENERGY: 3835400 6364.7184 12397.0523 5032.7455 243.1207 -112999.4149 923.2499 1.8846 0.0000 35310.5446 -52726.0988 309.3690 -88036.6434 -52537.0327 310.5601 -12496.7511 -341.5649 455231.7708 -21.4664 -22.2721 SMD 3835500 -10.1975 -6.62031 -33.0056 0 -0 9.93101 PRESSURE: 3835500 -11406.9 -169.864 -37.5198 -169.864 -12274.8 -49.9743 -26.0177 -75.0843 -13209.7 GPRESSURE: 3835500 776.199 -305.734 18.2248 -52.0333 247.846 109.094 -66.9985 152.773 -991.146 PRESSAVG: 3835500 771.052 -26.2386 127.509 -26.2386 207.138 76.6921 135.855 55.4676 -926.335 GPRESSAVG: 3835500 766.299 -19.5818 125.047 -30.5896 205.997 87.6249 134.731 47.4854 -925.353 ENERGY: 3835500 6385.6688 12246.8618 4961.2989 235.8810 -112944.8416 1044.6064 3.3426 0.0000 35334.8305 -52732.3516 309.5818 -88067.1821 -52541.2460 309.9499 -12297.1355 10.9667 455224.7180 17.2849 15.6481 SMD 3835600 -10.3915 -6.2461 -33.2418 0 -0 91.6373 PRESSURE: 3835600 -11603.8 -218.128 386.125 -218.128 -12285.6 -189.037 395.68 -217.771 -12793.1 GPRESSURE: 3835600 577.669 -64.6711 345.07 -138.384 -90.8488 84.6848 322.582 53.8548 -822.58 PRESSAVG: 3835600 726.786 -116.517 152.691 -116.517 253.279 -40.2439 163.442 -65.9829 -947.273 GPRESSAVG: 3835600 730.758 -114.668 163.134 -113.915 255.427 -43.9237 141.865 -62.8927 -944.388 ENERGY: 3835600 6388.7509 12389.5843 5052.7272 242.8427 -113000.8961 939.2271 3.3809 0.0000 35340.0118 -52644.3712 309.6272 -87984.3830 -52459.9556 310.8424 -12227.5094 -111.9197 456899.3035 10.9308 13.9326 SMD 3835700 -10.1904 -6.12987 -32.6749 0 0 -105.629 PRESSURE: 3835700 -11944.9 -180.747 273.795 -180.747 -11920.3 3.35681 280.204 -18.2506 -13280.5 GPRESSURE: 3835700 381.357 -69.2672 392.561 -88.2103 297.816 44.3704 370.518 238.54 -1398.13 PRESSAVG: 3835700 643.516 -75.7806 216.099 -75.7806 234.793 73.3586 221.527 45.5584 -941.742 GPRESSAVG: 3835700 639.456 -74.7556 202.681 -65.3296 241.271 78.377 230.725 44.5573 -946.022 ENERGY: 3835700 6498.3162 12266.3628 5033.6501 223.4273 -113418.4311 1252.7208 1.9327 0.0000 35439.6880 -52702.3332 310.5005 -88142.0212 -52523.7446 311.2159 -12381.8902 -239.6522 455176.9808 -21.1443 -21.7651 SMD 3835800 -10.1171 -6.73104 -32.9418 0 0 -13.2823 PRESSURE: 3835800 -11449.1 51.285 331.218 51.285 -12232 270.938 333.335 244.92 -13655.5 GPRESSURE: 3835800 1051.16 -45.2068 276.361 -29.955 83.0473 289.89 376.51 116.938 -1308.88 PRESSAVG: 3835800 856.301 -52.4301 145.487 -52.4301 224.562 134.452 150.576 107.244 -1038.65 GPRESSAVG: 3835800 854.584 -51.2856 156.932 -61.6817 224.296 123.618 155.082 104.682 -1042.35 ENERGY: 3835800 6450.2723 12260.7649 5046.5254 248.5319 -113599.3725 1304.3488 2.1307 0.0000 35571.4961 -52715.3024 311.6553 -88286.7984 -52524.9107 312.1219 -12445.5352 -58.2243 454935.0419 14.0693 12.1750 SMD 3835900 -9.91378 -7.23357 -33.0334 0 -0 18.1921 PRESSURE: 3835900 -11311.9 -157.871 315.56 -157.871 -11638.5 336.023 316.173 315.381 -13473.3 GPRESSURE: 3835900 866.546 -17.5337 101.278 -5.83426 415.969 184.446 144.354 168.634 -1364.6 PRESSAVG: 3835900 786.081 -21.454 238.497 -21.454 361.677 163.336 240.655 140.206 -1090.83 GPRESSAVG: 3835900 785.946 -26.5763 227.24 -30.2708 351.763 168.233 238.913 137.845 -1091.03 ENERGY: 3835900 6455.1767 12381.8979 5060.7528 245.4484 -112995.2907 912.8342 2.2668 0.0000 35272.1981 -52664.7157 309.0331 -87936.9138 -52473.7920 311.0639 -12141.2048 -27.3599 455738.9404 18.9766 15.5598 SMD 3836000 -10.0747 -7.27374 -32.9725 0 0 -3.28933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3836000 -11400.8 44.8546 387.272 44.8546 -12332.3 436.419 391.65 419.284 -13202.2 GPRESSURE: 3836000 678.17 101.773 178.467 112.791 190.743 343.432 296.798 119.619 -865.507 PRESSAVG: 3836000 729.98 -19.5559 152.048 -19.5559 250.2 230.856 155.106 210.502 -1055.15 GPRESSAVG: 3836000 728.639 -16.8028 152.514 -14.3508 260.056 230.068 150.714 208.907 -1047.78 TIMING: 3836000 CPU: 1595.99, 0.0234051/step Wall: 1595.99, 0.0234051/step, 1.06623 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3836000 6363.3131 12287.3587 5038.6687 254.6765 -113266.9799 1084.7845 2.2603 0.0000 35499.7570 -52736.1611 311.0268 -88235.9181 -52540.5716 310.5409 -12311.7554 1.1351 454356.7731 -24.9895 -19.6948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3836000 WRITING COORDINATES TO DCD FILE AT STEP 3836000 WRITING COORDINATES TO RESTART FILE AT STEP 3836000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3836000 FINISHED WRITING RESTART VELOCITIES SMD 3836100 -9.95583 -7.52944 -32.9067 0 0 -26.4894 PRESSURE: 3836100 -10659.9 -93.2108 244.845 -93.2108 -11568.2 519.233 242.524 497.502 -13470 GPRESSURE: 3836100 1243.45 -270.765 253.091 -157.696 630.834 266.064 204.063 253.87 -836.099 PRESSAVG: 3836100 791.166 33.8837 53.494 33.8837 283.596 186.504 53.2529 168.037 -1084 GPRESSAVG: 3836100 793.833 30.9765 61.5474 27.1774 283.549 182.057 49.5774 172.115 -1084.62 ENERGY: 3836100 6342.0515 12325.4243 4995.4162 241.0661 -113055.2721 1005.6889 1.5254 0.0000 35377.4863 -52766.6133 309.9555 -88144.0996 -52577.9308 310.6093 -11899.3353 346.0610 454568.2192 -3.0788 -2.4134 SMD 3836200 -9.57239 -7.63855 -32.7347 0 0 -86.6103 PRESSURE: 3836200 -12114.6 51.4783 -5.29098 51.4783 -11843.3 102.853 -7.1072 75.1962 -13306.5 GPRESSURE: 3836200 357.893 8.02443 71.9685 -143.572 226.85 56.2122 24.2084 -43.9255 -1145.24 PRESSAVG: 3836200 595.612 -63.0492 31.7014 -63.0492 335.869 71.2504 30.8037 47.5578 -932.795 GPRESSAVG: 3836200 605.042 -61.7137 20.9773 -60.4632 330.291 78.4803 38.6801 57.9831 -939.536 ENERGY: 3836200 6432.0772 12274.6296 5059.0095 248.8335 -113028.1578 843.6207 2.8519 0.0000 35467.4270 -52699.7085 310.7435 -88167.1355 -52514.3426 310.4145 -12421.4828 -186.8323 455326.1579 -0.4379 -1.4008 LDB: ============= START OF LOAD BALANCING ============== 1608.87 LDB: ============== END OF LOAD BALANCING =============== 1608.87 SMD 3836300 -9.35365 -7.28058 -32.695 0 0 -100.735 PRESSURE: 3836300 -11321.6 -15.944 -327.071 -15.944 -11743.7 160.116 -327.893 147.368 -13021.9 GPRESSURE: 3836300 1069.51 -54.3254 -208.152 -127.694 596.267 203.626 -181.953 157.593 -1089.17 PRESSAVG: 3836300 754.451 -38.8683 26.5101 -38.8683 280.811 113.949 26.0241 93.8783 -1006.16 GPRESSAVG: 3836300 751.699 -28.773 16.6183 -34.1447 284.65 118.734 31.4067 93.4958 -1012.49 ENERGY: 3836300 6390.3959 12284.6834 5079.4812 251.4339 -113296.0128 1078.5863 2.5971 0.0000 35492.8863 -52715.9488 310.9666 -88208.8351 -52527.6252 310.5252 -12029.0877 192.2021 454423.3631 9.7010 7.9523 LDB: ============= START OF LOAD BALANCING ============== 1611.23 LDB: TIME 1611.23 LOAD: AVG 1.62479 MAX 1.66312 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33909 LDB: TIME 1611.23 LOAD: AVG 1.62479 MAX 1.66312 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33909 LDB: ============== END OF LOAD BALANCING =============== 1611.23 SMD 3836400 -9.97902 -6.85816 -32.591 0 0 -137.232 PRESSURE: 3836400 -11659 -280.096 -297.613 -280.096 -12281.3 166.805 -299.313 147.496 -13477.5 GPRESSURE: 3836400 784.349 -301.277 -217.925 -310.054 346.223 127.591 -283.121 242.893 -1327.89 PRESSAVG: 3836400 758.837 -96.6152 -43.469 -96.6152 352.389 84.153 -44.4674 67.115 -1082.54 GPRESSAVG: 3836400 755.192 -104.606 -25.5962 -100.684 354.075 79.0132 -40.9845 64.1793 -1070.96 ENERGY: 3836400 6465.1262 12107.6945 5101.7543 247.0141 -113376.9742 1170.0563 1.9675 0.0000 35542.9638 -52740.3974 311.4053 -88283.3612 -52559.3483 311.3992 -12472.5993 -65.7708 453272.3382 9.5605 12.7686 SMD 3836500 -10.2291 -6.27369 -32.6256 0 0 -125.546 PRESSURE: 3836500 -11153.4 -218.685 -63.1944 -218.685 -12045.6 -71.8305 -53.9598 -88.1809 -13220 GPRESSURE: 3836500 846.296 9.34229 82.7203 -176.727 206.401 -106.892 -246.522 -51.875 -979.152 PRESSAVG: 3836500 767.614 -41.2632 34.5346 -41.2632 421.445 -55.7763 35.3134 -72.6225 -1106.14 GPRESSAVG: 3836500 759.016 -28.7475 30.025 -41.1852 416.655 -56.3759 28.3527 -82.9506 -1102.17 ENERGY: 3836500 6397.9060 12330.0392 5086.9128 242.3802 -113037.3181 917.9909 1.3616 0.0000 35271.1429 -52789.5846 309.0238 -88060.7275 -52602.0506 310.4044 -12139.6611 24.5151 454142.9253 27.6405 24.5009 SMD 3836600 -10.3837 -6.31836 -33.063 0 -0 26.042 PRESSURE: 3836600 -11754.4 65.338 142.495 65.338 -12007.2 -187.98 152.082 -203.662 -13524.9 GPRESSURE: 3836600 665.395 -72.1056 153.058 169.85 206.601 -66.1227 65.8853 -176.89 -1171.75 PRESSAVG: 3836600 610.895 -36.6264 -81.67 -36.6264 347.93 13.2609 -71.0171 -2.03555 -1098.97 GPRESSAVG: 3836600 616.785 -41.5797 -79.2419 -27.3985 353.687 11.6436 -63.3247 5.55619 -1105.61 ENERGY: 3836600 6433.5396 12282.9884 5021.6112 256.3827 -113007.7361 801.7594 1.3671 0.0000 35335.9867 -52874.1010 309.5919 -88210.0876 -52683.3135 309.5402 -12428.8328 -99.9170 454365.8241 -46.7150 -45.0476 SMD 3836700 -10.3882 -6.8669 -33.2051 0 -0 75.0684 PRESSURE: 3836700 -10907.1 -210.147 -75.4942 -210.147 -11464.2 -141.562 -75.1741 -171.204 -13284.6 GPRESSURE: 3836700 1055.6 -58.5485 -96.5171 -132.466 696.862 -249.516 79.2716 -249.82 -1131.36 PRESSAVG: 3836700 793.986 -96.9524 38.8424 -96.9524 362.183 -7.59474 42.2467 -32.6996 -1114.58 GPRESSAVG: 3836700 794.312 -104.794 35.2394 -102.414 353.156 -2.98431 43.3056 -37.1321 -1110.85 ENERGY: 3836700 6363.8487 12188.0933 5059.5620 238.6423 -112837.7679 920.1995 2.6838 0.0000 35205.8916 -52858.8467 308.4521 -88064.7383 -52677.3035 309.6017 -11885.2828 207.0348 455380.3390 13.8642 12.2075 SMD 3836800 -10.1221 -6.78138 -32.8389 0 0 -52.5045 PRESSURE: 3836800 -10930.5 -101.103 312.957 -101.103 -11490.8 -489.873 317.56 -509.156 -13423.6 GPRESSURE: 3836800 814.573 49.7339 141.225 16.1427 325.292 -421.547 117.892 -253.807 -1533 PRESSAVG: 3836800 721.714 -146.848 -21.6786 -146.848 342.727 -76.1999 -20.4433 -101.856 -1018 GPRESSAVG: 3836800 728.475 -141.853 -18.9227 -156.001 343.328 -80.2711 -32.5823 -100.678 -1030.7 ENERGY: 3836800 6423.4990 12352.6152 5043.5764 248.8882 -113094.4596 925.8458 1.2178 0.0000 35166.5194 -52932.2980 308.1072 -88098.8173 -52749.6332 308.8725 -11948.2840 -131.0437 455866.9927 15.4798 13.7009 SMD 3836900 -10.0519 -6.58157 -33.3363 0 -0 119.971 PRESSURE: 3836900 -10922.6 -94.782 308.336 -94.782 -11309.7 -291.179 316.671 -313.297 -12989.5 GPRESSURE: 3836900 1028.23 -60.453 190.439 -53.6813 713.508 -98.7184 227.127 -151.944 -908.076 PRESSAVG: 3836900 777.424 -23.9201 53.751 -23.9201 442.893 -100.39 61.2975 -120.491 -1176.65 GPRESSAVG: 3836900 775.566 -13.0066 57.0879 -25.2157 446.21 -98.7337 59.349 -124.6 -1164.05 ENERGY: 3836900 6311.1974 12283.1033 5096.0761 251.4800 -112969.9170 1130.9985 1.7005 0.0000 34997.0919 -52898.2692 306.6228 -87895.3611 -52712.4198 308.8275 -11740.5806 277.8873 455964.1173 14.5567 19.2406 SMD 3837000 -10.1144 -6.90244 -32.9854 0 0 -2.28982 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3837000 -11939.4 -189.927 156.858 -189.927 -11386.6 22.2676 158.196 6.1508 -13178.7 GPRESSURE: 3837000 351.946 -34.0476 75.2957 -37.8886 453.688 -38.7867 172.39 118.202 -1232.31 PRESSAVG: 3837000 618.879 -94.4783 110.7 -94.4783 351.408 39.8483 117.842 18.5195 -1084.62 GPRESSAVG: 3837000 623.9 -101.739 114.796 -97.3284 354.007 39.6471 121.572 16.2513 -1093.88 TIMING: 3837000 CPU: 1619.47, 0.0234815/step Wall: 1619.47, 0.0234815/step, 1.06319 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3837000 6331.8915 12281.0256 5078.3270 235.0760 -113027.5616 930.9790 0.5315 0.0000 35263.7584 -52905.9725 308.9591 -88169.7309 -52716.9034 309.1074 -12168.2502 -142.2256 455841.4174 -38.1094 -38.6586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3837000 WRITING COORDINATES TO DCD FILE AT STEP 3837000 WRITING COORDINATES TO RESTART FILE AT STEP 3837000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3837000 FINISHED WRITING RESTART VELOCITIES SMD 3837100 -10.1649 -6.91958 -32.7213 0 0 -94.3991 PRESSURE: 3837100 -11737.5 -261.475 151.87 -261.475 -11712.6 -370.422 154.991 -385.003 -12918.9 GPRESSURE: 3837100 690.104 13.4418 133.104 -27.2287 253.243 91.7549 185.686 -242.94 -1020.05 PRESSAVG: 3837100 743.766 -57.8512 0.315357 -57.8512 397.437 16.4244 1.51723 0.0148457 -1061.04 GPRESSAVG: 3837100 741.332 -60.2149 -4.26369 -54.5232 388.907 17.344 1.40298 3.41426 -1063.45 ENERGY: 3837100 6363.8967 12145.4604 5104.5149 249.3406 -112939.6850 1071.3954 0.7587 0.0000 35077.1228 -52927.1955 307.3239 -88004.3183 -52742.0492 308.4285 -12122.9844 -25.5661 456040.2031 26.7199 22.2637 SMD 3837200 -9.99645 -6.94787 -32.9098 0 0 -29.2531 PRESSURE: 3837200 -11195.1 -294.708 92.7715 -294.708 -11562.9 -222.585 104.5 -234.799 -12758.7 GPRESSURE: 3837200 1352.67 -95.4523 21.7937 -26.5909 668.276 -212.581 203.283 -68.9538 -718.59 PRESSAVG: 3837200 656.665 -198.896 163.907 -198.896 382.225 -51.7944 169.148 -63.9402 -1100.86 GPRESSAVG: 3837200 653.972 -205.934 151.497 -185.597 388.455 -52.6619 174.293 -71.4165 -1092.3 ENERGY: 3837200 6401.5873 12222.4413 5111.4273 251.4573 -113085.9831 1158.4374 1.1214 0.0000 35017.0717 -52922.4395 306.7978 -87939.5112 -52744.9948 308.1336 -11838.8968 434.1181 455764.9127 -20.6573 -16.6249 SMD 3837300 -9.90111 -6.80572 -33.0769 0 -0 28.4376 PRESSURE: 3837300 -11803.1 -347.199 -150.992 -347.199 -12363.2 -470.199 -141.009 -491.563 -13788.4 GPRESSURE: 3837300 539.755 -139.136 -131.211 -238.249 -98.7527 -357.253 -292.05 -385.734 -1684.51 PRESSAVG: 3837300 821.474 -129.272 46.3709 -129.272 449.664 22.4199 56.1827 7.52958 -1248.28 GPRESSAVG: 3837300 818.478 -127.418 63.6371 -144.318 441.822 18.3366 56.1982 8.25492 -1245.47 ENERGY: 3837300 6424.3577 12077.8431 5102.0957 235.1798 -113188.4620 1067.7776 1.4007 0.0000 35262.5979 -53017.2095 308.9490 -88279.8074 -52831.8990 309.1573 -12651.5704 -414.5021 455452.8965 7.6181 4.9424 SMD 3837400 -10.0582 -6.92254 -33.108 0 -0 38.92 PRESSURE: 3837400 -11674.4 -184.543 -254.817 -184.543 -12041 -209.639 -247.655 -229.567 -13440.8 GPRESSURE: 3837400 517.158 -71.9036 -73.2889 105.689 111.198 -253.231 -243.977 -203.587 -1420.17 PRESSAVG: 3837400 776.771 -88.6413 28.833 -88.6413 336.275 -101.736 38.2687 -122.409 -1107.02 GPRESSAVG: 3837400 771.86 -86.4666 37.0378 -77.2328 334.648 -95.4966 33.8166 -108.959 -1104.26 ENERGY: 3837400 6422.9574 12106.2358 5084.3813 242.2584 -113112.0265 1051.4880 1.1014 0.0000 35086.0955 -53117.5086 307.4025 -88203.6041 -52931.7010 309.0938 -12385.4100 -263.9376 456028.4191 2.0084 0.7478 SMD 3837500 -9.76809 -7.01731 -33.0876 0 -0 31.4721 PRESSURE: 3837500 -11199.4 -390.199 22.7449 -390.199 -12087.7 -11.431 32.3459 -30.9238 -13206.2 GPRESSURE: 3837500 887.525 -369.028 176.227 -243.3 163.537 -231.972 226.316 -92.5257 -1074.8 PRESSAVG: 3837500 789.491 -88.8456 157.244 -88.8456 333.585 13.7406 164.619 -8.82325 -1162.33 GPRESSAVG: 3837500 797.392 -98.5995 143.938 -87.9503 336.969 7.67038 165.247 -13.2778 -1166.97 ENERGY: 3837500 6375.2919 12178.5134 5096.3301 252.4012 -113393.5486 1142.0841 1.5099 0.0000 35262.3727 -53085.0452 308.9470 -88347.4180 -52897.9611 309.1947 -12164.4430 -7.9132 455737.3758 -13.0832 -10.8705 SMD 3837600 -9.45305 -7.08336 -32.2076 0 0 -274.578 PRESSURE: 3837600 -11220.5 -93.3895 128.03 -93.3895 -11872.8 -57.4111 138.993 -88.8989 -13386.7 GPRESSURE: 3837600 833.309 24.6652 61.1533 -70.7079 349.55 45.8113 53.803 -115.529 -1140.32 PRESSAVG: 3837600 863.542 -178.937 -25.9562 -178.937 218.831 32.2772 -13.8111 6.22104 -1121.3 GPRESSAVG: 3837600 863.679 -177.297 -23.7385 -185.53 223.179 45.3454 -12.8182 0.00185699 -1124.56 ENERGY: 3837600 6388.7747 12070.3673 5097.2667 236.2212 -113474.1878 1273.3411 2.6125 0.0000 35442.0517 -52963.5525 310.5212 -88405.6042 -52771.6678 309.4636 -12159.9840 14.1794 454755.2040 -12.9759 -12.5659 SMD 3837700 -9.3484 -6.82024 -32.8776 0 0 -42.162 PRESSURE: 3837700 -10580.1 -86.4103 -13.0746 -86.4103 -11878 -253.307 1.56238 -274.17 -13006.2 GPRESSURE: 3837700 1350.76 -207.562 -31.2051 -84.7883 262.601 -142.133 -126.487 -227.101 -1109.12 PRESSAVG: 3837700 784.615 -60.8146 102.476 -60.8146 310.673 43.5381 111.365 12.0102 -1111.06 GPRESSAVG: 3837700 781.555 -47.8873 101.427 -74.3785 309.146 35.6565 107.665 12.4166 -1107.36 ENERGY: 3837700 6340.4219 12214.2422 5062.5165 252.8358 -113162.3198 1005.8857 2.6402 0.0000 35222.5595 -53061.2179 308.5982 -88283.7775 -52876.0214 309.7664 -11821.4189 168.0805 454838.9210 -5.2576 -5.5534 SMD 3837800 -9.62619 -6.81169 -33.4117 0 -0 143.026 PRESSURE: 3837800 -10783.1 410.72 -36.4521 410.72 -11898.2 -242.026 -19.8715 -265.516 -13462.5 GPRESSURE: 3837800 1083.12 76.5066 -105.122 115.314 492.4 -131.084 179.27 -175.602 -1302.85 PRESSAVG: 3837800 930.849 -82.46 172.309 -82.46 297.177 2.36712 189.538 -21.3825 -1213.53 GPRESSAVG: 3837800 932.325 -88.9264 176.839 -67.7867 307.867 -1.27372 188.297 -25.6588 -1210.28 ENERGY: 3837800 6354.9242 12167.8953 5028.8362 251.5599 -113520.1988 1334.1791 2.3712 0.0000 35253.3426 -53127.0905 308.8679 -88380.4331 -52937.7423 309.2326 -12047.9186 90.8928 454480.1397 4.8331 9.9706 SMD 3837900 -9.21101 -7.00189 -33.6874 -0 -0 238.443 PRESSURE: 3837900 -11114.4 -252.805 204.376 -252.805 -11921.6 1.10792 213.026 -19.3538 -13539.5 GPRESSURE: 3837900 1221.14 -100.088 195.435 -32.0094 166.412 10.9935 236.875 13.0784 -1210.01 PRESSAVG: 3837900 806.803 -27.4363 2.58947 -27.4363 363.528 -162.744 15.6465 -184.206 -1145.82 GPRESSAVG: 3837900 809.959 -23.8107 -6.6412 -20.8212 355.616 -167.719 24.3868 -169.851 -1148.66 ENERGY: 3837900 6264.2278 12206.8311 5058.9350 236.1064 -113272.3908 1001.1622 1.5983 0.0000 35279.1258 -53224.4043 309.0938 -88503.5301 -53033.9580 308.9053 -12191.8350 59.1791 454547.7162 8.1692 5.6371 SMD 3838000 -8.88324 -7.12872 -33.6045 -0 -0 209.303 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3838000 -11219.2 -53.9117 -227.884 -53.9117 -11515.3 -80.3688 -214.224 -98.7265 -13286.2 GPRESSURE: 3838000 997.09 -44.1123 -82.088 -34.3357 825.626 3.71778 63.1846 -57.5162 -1077.06 PRESSAVG: 3838000 836.094 -47.0915 78.4267 -47.0915 409.442 0.859354 89.9262 -21.0852 -1201.35 GPRESSAVG: 3838000 832.062 -61.4167 86.8951 -48.4493 403.697 1.30575 88.2601 -28.5397 -1192.91 TIMING: 3838000 CPU: 1642.97, 0.023503/step Wall: 1642.97, 0.023503/step, 1.05764 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3838000 6361.0183 12162.0221 4997.3780 242.2256 -113240.0731 1186.7417 1.6955 0.0000 35082.1392 -53206.8526 307.3679 -88288.9918 -53025.2982 308.3100 -12006.8948 248.5526 455470.8348 14.7300 14.2824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3838000 WRITING COORDINATES TO DCD FILE AT STEP 3838000 WRITING COORDINATES TO RESTART FILE AT STEP 3838000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3838000 FINISHED WRITING RESTART VELOCITIES SMD 3838100 -8.78753 -7.04147 -32.938 0 0 -22.5955 PRESSURE: 3838100 -11484.4 -101.341 80.4098 -101.341 -12856.4 -19.0464 92.6954 -38.7861 -14168.3 GPRESSURE: 3838100 534.573 123.198 187.54 -48.0172 -376.16 49.5695 170 90.5697 -2023.68 PRESSAVG: 3838100 826.743 -53.8071 14.9688 -53.8071 343.563 11.5639 27.3254 -8.95946 -1164.88 GPRESSAVG: 3838100 837.425 -40.6998 15.2127 -63.0276 345.592 16.7968 10.4491 -10.8879 -1177.56 ENERGY: 3838100 6434.2753 12117.0664 5082.3304 233.1126 -113378.4758 1169.8775 1.6849 0.0000 35128.9326 -53211.1960 307.7779 -88340.1287 -53025.8501 308.4440 -12836.3873 -621.7552 455876.4862 1.8098 1.8179 SMD 3838200 -8.50826 -7.00886 -33.2422 -0 -0 82.7458 PRESSURE: 3838200 -10732 56.2387 -88.8318 56.2387 -11640.8 -112.593 -75.981 -132.762 -13322.5 GPRESSURE: 3838200 1223.54 176.367 48.1977 -14.2177 777.391 -27.6731 -25.9786 -170.739 -959.721 PRESSAVG: 3838200 1034.88 36.4404 44.2206 36.4404 256.434 25.1148 56.8067 4.74742 -1242.21 GPRESSAVG: 3838200 1029.47 30.4488 47.8733 43.1994 262.334 33.926 68.4289 7.94911 -1235.38 ENERGY: 3838200 6319.4591 12067.0872 5058.4181 233.9018 -113192.5584 1071.5506 2.2116 0.0000 35132.1098 -53307.8202 307.8057 -88439.9300 -53122.1917 307.6762 -11898.4217 347.0711 456258.9270 16.3673 18.8076 SMD 3838300 -8.53022 -7.54398 -33.5819 -0 -0 200.414 PRESSURE: 3838300 -10843.8 91.0329 128.643 91.0329 -11826.3 -159.902 141.382 -180.602 -12419.6 GPRESSURE: 3838300 1477.11 -258.817 45.218 -138.83 768.111 -129.964 118.22 -99.4192 -226.138 PRESSAVG: 3838300 885.254 42.3489 -37.6108 42.3489 250.406 5.61817 -24.4665 -11.9692 -1218.46 GPRESSAVG: 3838300 891.556 46.7202 -53.465 42.2696 248.962 5.88128 -18.0975 -11.4736 -1225.49 ENERGY: 3838300 6391.9063 12160.7193 5039.4786 262.5000 -113842.9816 1556.0968 2.1609 0.0000 35107.1827 -53322.9372 307.5873 -88430.1199 -53149.9010 308.7671 -11696.5687 673.0285 454570.6626 -27.5985 -28.3240 SMD 3838400 -8.13737 -7.49955 -33.3287 -0 -0 112.102 PRESSURE: 3838400 -11820.7 -150.474 33.6806 -150.474 -12014.6 -192.947 46.3546 -206.353 -13398.8 GPRESSURE: 3838400 515.294 -160.176 74.6614 -113.166 55.6255 -110.862 15.2203 -220.527 -1115.02 PRESSAVG: 3838400 855.238 -13.2633 -26.5059 -13.2633 304.374 -13.8328 -13.4387 -31.6769 -1118.93 GPRESSAVG: 3838400 851.777 -18.1338 -19.002 -8.18107 308.685 -21.6099 -14.4551 -34.5495 -1115.46 ENERGY: 3838400 6413.4239 12313.1758 5073.2349 237.4779 -113549.7209 1173.5008 1.5788 0.0000 35163.1306 -53174.1983 308.0775 -88337.3289 -52993.9866 308.7644 -12411.3525 -181.3653 455535.0712 13.5611 14.9997 SMD 3838500 -7.62882 -7.33301 -33.2689 -0 -0 90.9844 PRESSURE: 3838500 -11446 79.5855 -118.948 79.5855 -12081.1 36.1335 -107.066 31.9432 -13011.1 GPRESSURE: 3838500 1111.87 103.568 -8.52939 73.9884 238.721 103.394 -156.71 16.9208 -854.993 PRESSAVG: 3838500 849.621 2.56718 33.1058 2.56718 275.509 -29.8801 45.2208 -36.2051 -1081.34 GPRESSAVG: 3838500 849.198 -0.394416 42.0725 -9.0092 272.302 -30.6363 35.154 -36.2062 -1078.57 ENERGY: 3838500 6266.5934 12167.4490 5017.0051 259.6767 -113577.4096 1298.9208 1.7343 0.0000 35254.6996 -53311.3307 308.8798 -88566.0302 -53125.3429 308.4558 -12179.4140 165.1988 455385.2177 14.5979 14.3090 SMD 3838600 -7.45816 -7.05071 -32.7785 0 0 -79.7331 PRESSURE: 3838600 -11340.5 326.327 -88.8941 326.327 -12297.2 -214.984 -82.596 -228.335 -13483 GPRESSURE: 3838600 1080.49 121.499 -54.6502 235.343 227.037 -36.3805 -40.4263 -41.5357 -1169.86 PRESSAVG: 3838600 879.245 -114.615 -0.715833 -114.615 286.843 32.0683 9.0259 23.0454 -1141.54 GPRESSAVG: 3838600 876.682 -112.472 0.33241 -104.61 283.903 28.2343 18.1354 25.9611 -1142.49 ENERGY: 3838600 6368.3315 12208.8244 5053.7551 238.1675 -113401.5866 1211.9021 0.6742 0.0000 35125.7884 -53194.1434 307.7503 -88319.9318 -53012.1391 309.1144 -12373.5727 45.8912 456110.6469 8.1824 6.0314 SMD 3838700 -7.32176 -7.07156 -32.8084 0 0 -69.6895 PRESSURE: 3838700 -11427.4 -192.415 232.453 -192.415 -11616.7 -232.912 239.384 -255.285 -12886.8 GPRESSURE: 3838700 971.147 -306.486 134.85 -242.61 834.871 -184.848 57.7976 -262.879 -790.356 PRESSAVG: 3838700 862.267 -89.016 140.24 -89.016 180.312 -107.678 146.866 -123.703 -1041.4 GPRESSAVG: 3838700 860.286 -94.2377 130.117 -92.4098 185.666 -97.1568 154.927 -126.862 -1050.26 ENERGY: 3838700 6336.5002 12162.6014 5081.4268 244.1622 -113634.9614 1337.5583 1.3314 0.0000 35305.9693 -53165.4118 309.3289 -88471.3811 -52974.6567 308.7416 -11976.9894 338.5541 455985.8204 0.3947 -1.4347 SMD 3838800 -7.66143 -7.14001 -33.3401 -0 -0 114.662 PRESSURE: 3838800 -11293.4 -127.17 -115.394 -127.17 -12112.9 33.3416 -102.882 10.958 -13451.2 GPRESSURE: 3838800 835.919 -80.8428 -246.798 119.257 111.399 -91.081 -154.624 -205.976 -1464.9 PRESSAVG: 3838800 908.348 -149.137 58.1899 -149.137 309.807 -19.4423 66.1835 -43.5582 -1078.65 GPRESSAVG: 3838800 908.321 -138.393 67.6593 -156.247 306.252 -28.9629 52.5617 -39.0177 -1079.15 ENERGY: 3838800 6350.1739 12163.2385 5069.3307 243.2951 -113540.2870 1193.7851 1.9797 0.0000 35377.2850 -53141.1992 309.9538 -88518.4842 -52953.4582 309.6022 -12285.8380 -172.5266 457531.0670 46.5002 45.1403 SMD 3838900 -7.84091 -7.06132 -33.703 -0 -0 240.384 PRESSURE: 3838900 -11180.3 -261.978 202.367 -261.978 -11804 376.078 219.87 357.849 -13495.6 GPRESSURE: 3838900 877.632 -249.001 42.0099 -253.813 301.201 152.924 36.8994 43.2004 -1362.54 PRESSAVG: 3838900 807.849 -67.4813 177.706 -67.4813 277.738 5.32399 191.316 -15.1652 -1074.75 GPRESSAVG: 3838900 807.881 -63.9075 169.427 -65.4051 274.348 7.78183 188.237 -20.1401 -1063.95 ENERGY: 3838900 6372.6378 12238.4524 5051.0907 248.4240 -113621.9971 1335.5027 2.5824 0.0000 35213.8379 -53159.4690 308.5217 -88373.3069 -52973.8514 309.9235 -12159.9743 -61.2353 456117.3120 3.6131 6.0941 SMD 3839000 -7.74554 -6.73913 -33.2644 -0 -0 87.6686 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3839000 -11816 92.6254 174.197 92.6254 -11783.5 -120.825 193.368 -138.803 -13075.9 GPRESSURE: 3839000 539.49 -46.1526 130.302 -163.468 504.338 -38.1426 238.058 -77.3325 -949.138 PRESSAVG: 3839000 769.19 -61.4492 84.2974 -61.4492 343.271 92.4062 102.141 75.8393 -1054.79 GPRESSAVG: 3839000 768.368 -64.4887 91.4927 -62.0361 344.742 88.4638 101.191 72.8857 -1058.44 TIMING: 3839000 CPU: 1666.53, 0.0235528/step Wall: 1666.53, 0.0235528/step, 1.05333 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3839000 6349.4349 12148.6086 5086.0974 270.2091 -113392.7227 1086.6712 2.9093 0.0000 35279.8801 -53168.9122 309.1004 -88448.7923 -52989.0319 309.1703 -12225.1541 31.5634 455700.2773 19.2222 18.2249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3839000 WRITING COORDINATES TO DCD FILE AT STEP 3839000 WRITING COORDINATES TO RESTART FILE AT STEP 3839000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3839000 FINISHED WRITING RESTART VELOCITIES SMD 3839100 -7.5459 -6.33787 -33.5414 -0 -0 183.577 PRESSURE: 3839100 -11606.9 -48.8278 -83.813 -48.8278 -11578.9 111.646 -73.0343 90.7075 -13058 GPRESSURE: 3839100 826.641 -108.865 -102.389 21.4339 527.798 90.1594 -14.2249 -15.292 -1102.17 PRESSAVG: 3839100 848.599 -120.649 149.06 -120.649 333.223 132.141 165.967 109.978 -1144.1 GPRESSAVG: 3839100 858.651 -115.772 144.377 -122.067 332.923 137.939 171.542 109.259 -1143.55 ENERGY: 3839100 6406.5077 12213.9816 5056.7294 251.5167 -113827.5320 1451.4011 1.4904 0.0000 35229.0690 -53216.8361 308.6552 -88445.9051 -53029.6608 308.9606 -12081.2635 84.0909 453764.8556 12.5741 16.0092 SMD 3839200 -8.18339 -6.36164 -33.6322 -0 -0 214.745 PRESSURE: 3839200 -11328.9 -118.29 195.445 -118.29 -11962 41.6342 209.166 12.3087 -12711.1 GPRESSURE: 3839200 911.646 34.1755 176.847 -180.726 356.846 -111.738 155.077 88.5356 -720.751 PRESSAVG: 3839200 803.719 74.1408 118.847 74.1408 363.231 18.5746 130.797 -3.48895 -1233.11 GPRESSAVG: 3839200 799.782 73.4645 111.64 75.1586 363.642 20.5094 133.775 1.18316 -1230.74 ENERGY: 3839200 6369.5469 12134.3986 5029.4820 248.4198 -113574.1151 1375.3233 3.2087 0.0000 35166.1385 -53247.5974 308.1038 -88413.7359 -53060.1590 308.2473 -12000.6782 182.5802 455299.5165 -22.0549 -22.4383 SMD 3839300 -7.60036 -6.5079 -33.4944 -0 -0 166.556 PRESSURE: 3839300 -11746.3 -182.683 -133.003 -182.683 -11881.5 71.122 -117.317 47.2718 -13612.3 GPRESSURE: 3839300 529.189 -153.842 -110.065 -110.766 372.807 -35.2457 -36.306 -2.73634 -1535.8 PRESSAVG: 3839300 723.337 -38.7748 184.674 -38.7748 331.187 55.1807 200.284 31.2475 -1066.45 GPRESSAVG: 3839300 724.754 -34.3412 191.082 -36.3939 328.046 48.158 197.744 42.9691 -1069.16 ENERGY: 3839300 6519.3596 12222.9296 5014.6695 273.0600 -113583.8074 1308.9253 3.0002 0.0000 35002.5458 -53239.3176 306.6705 -88241.8634 -53060.8090 309.5034 -12413.3666 -211.2684 456090.0038 -3.9744 -5.4543 SMD 3839400 -7.0949 -6.75605 -33.7245 -0 -0 246.143 PRESSURE: 3839400 -11217.7 -91.5184 25.2341 -91.5184 -12082 -42.8293 39.446 -68.5115 -13343.6 GPRESSURE: 3839400 727.223 -55.9778 -62.4718 87.0941 576.812 -105.081 25.1843 -180.902 -1179.05 PRESSAVG: 3839400 734.454 -40.1083 102.391 -40.1083 328.124 -14.7132 118.177 -40.5582 -1062.75 GPRESSAVG: 3839400 736.207 -45.8791 105.123 -31.0707 334.398 -2.85975 115.77 -57.4342 -1067.3 ENERGY: 3839400 6385.0762 12191.7840 5000.6383 246.5120 -113670.8271 1319.8718 2.9928 0.0000 35266.5308 -53257.4211 308.9834 -88523.9520 -53066.7750 308.9455 -12214.4331 41.6620 456127.5607 -0.0584 1.1034 SMD 3839500 -7.24531 -6.79106 -33.3612 -0 -0 119.583 PRESSURE: 3839500 -11472.5 -262.473 281.166 -262.473 -12006.1 444.717 297.141 430.412 -12925.6 GPRESSURE: 3839500 762.983 -133.503 79.1405 -294.421 392.167 12.0391 313.729 -49.8126 -878.206 PRESSAVG: 3839500 714.82 -87.2185 135.302 -87.2185 343.889 84.1917 147.384 68.1624 -1003.32 GPRESSAVG: 3839500 712.02 -89.6123 124.342 -101.277 343.154 79.1861 149.407 66.6511 -1006.15 ENERGY: 3839500 6438.3484 12222.3181 5034.9168 256.6260 -113676.0712 1354.5169 2.6036 0.0000 35201.0936 -53165.6477 308.4101 -88366.7414 -52985.3976 308.4602 -12134.7515 92.3146 456354.5140 18.4632 16.3408 SMD 3839600 -7.40095 -6.42281 -33.1921 -0 -0 60.4731 PRESSURE: 3839600 -11607.9 -212.659 250.754 -212.659 -11575.1 789.112 264.516 775.193 -12510.9 GPRESSURE: 3839600 791.279 -410.356 185.063 -259.939 644.481 513.277 528.179 536.283 -365.064 PRESSAVG: 3839600 784.319 -121.739 150.335 -121.739 242.301 13.2297 165.586 -1.93599 -1051.44 GPRESSAVG: 3839600 780.59 -129.132 172.448 -111.633 239.687 22.6454 156.39 9.63011 -1039.51 ENERGY: 3839600 6394.6280 12155.7454 5050.3013 252.4857 -113447.6597 1277.8862 1.4716 0.0000 35246.0632 -53069.0783 308.8041 -88315.1415 -52883.2946 309.2353 -11897.9799 356.8988 456071.1320 -8.2731 -6.4096 SMD 3839700 -7.33095 -6.34582 -33.0937 -0 -0 25.9339 PRESSURE: 3839700 -11343.3 11.2847 375.913 11.2847 -11888.6 44.6525 397.204 33.311 -12594.2 GPRESSURE: 3839700 814.244 93.8636 183.066 -90.671 349.988 195.684 336.488 127.964 -743.434 PRESSAVG: 3839700 734.332 -101.305 178.543 -101.305 259.242 81.038 195.436 68.1816 -982.148 GPRESSAVG: 3839700 739.774 -92.0079 168.845 -111.802 249.98 72.8733 212.25 75.8865 -989.389 ENERGY: 3839700 6440.8448 12161.4389 4996.9495 273.7651 -113280.4094 1149.2189 2.3806 0.0000 35200.4384 -53055.3731 308.4043 -88255.8115 -52869.7744 309.2167 -11942.0180 140.2659 455561.0578 3.8087 0.1218 SMD 3839800 -7.32522 -6.33223 -33.5584 -0 -0 187.022 PRESSURE: 3839800 -11196.5 -76.0821 262.821 -76.0821 -12080.4 -389.402 282.752 -392.115 -13263.1 GPRESSURE: 3839800 624.3 96.5273 67.2588 26.3872 143.844 -118.201 251.969 -311.079 -1409.47 PRESSAVG: 3839800 901.714 -121.694 110.435 -121.694 240.525 40.3124 130.562 34.8482 -1053.18 GPRESSAVG: 3839800 893.467 -115.291 109.491 -120.434 246.667 38.2773 118.737 17.6202 -1041.76 ENERGY: 3839800 6414.9015 12007.0092 5066.1065 252.4965 -113108.8069 1087.9995 1.6742 0.0000 35192.6939 -53085.9255 308.3365 -88278.6195 -52892.1413 307.9659 -12180.0056 -213.7738 457040.9578 29.6848 32.7916 SMD 3839900 -7.25221 -6.44265 -33.0988 -0 -0 27.029 PRESSURE: 3839900 -10669.5 -52.1024 433.304 -52.1024 -11690.6 -72.8965 444.974 -92.0457 -12525 GPRESSURE: 3839900 1454.66 -43.1469 237.551 24.0376 778.598 176.088 129.866 221.942 -495.304 PRESSAVG: 3839900 789.378 -58.5325 80.28 -58.5325 134.374 -38.7769 94.7861 -50.1306 -1018.11 GPRESSAVG: 3839900 790.93 -67.0786 75.7807 -55.2019 131.453 -45.1864 91.3639 -36.9957 -1017.87 ENERGY: 3839900 6393.5631 12197.7064 5089.9829 246.9304 -113608.6260 1457.3360 1.3069 0.0000 35078.7619 -53143.0384 307.3383 -88221.8004 -52962.6840 308.4859 -11628.3455 579.3179 455377.5274 -31.4523 -31.8293 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3840000 -7.27935 -6.57998 -32.6065 0 0 -144.326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3840000 -11439.1 207.992 -159.244 207.992 -11896.9 -47.965 -150.084 -63.1121 -13364 GPRESSURE: 3840000 769.074 43.3532 -222.332 135.743 235.677 -68.5815 -231.005 49.2194 -1175.82 PRESSAVG: 3840000 802.141 -14.2134 220.116 -14.2134 179.818 -4.46592 230.658 -21.1017 -941.992 GPRESSAVG: 3840000 804.66 -19.3576 217.143 -28.7412 183.23 7.14232 240.355 -24.4222 -949.077 TIMING: 3840000 CPU: 1690.17, 0.0236486/step Wall: 1690.17, 0.0236486/step, 1.05105 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840000 6402.8996 12218.1751 5029.9269 252.5795 -113656.3361 1303.5867 1.0545 0.0000 35246.4014 -53201.7123 308.8070 -88448.1137 -53011.7212 308.8239 -12233.3613 -57.0215 455744.1003 13.3225 12.9378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3840000 WRITING COORDINATES TO DCD FILE AT STEP 3840000 WRITING COORDINATES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART VELOCITIES SMD 3840100 -7.40356 -6.70173 -32.9848 0 0 -13.268 PRESSURE: 3840100 -11446.2 -164.49 164.552 -164.49 -12231.4 89.9126 180.006 90.3616 -13501.7 GPRESSURE: 3840100 553.765 -120.574 -83.6946 -62.5195 140.642 -217.492 -74.5726 -74.9584 -1475.74 PRESSAVG: 3840100 795.392 -78.6561 147.58 -78.6561 222.564 -58.0307 162.986 -68.2958 -1107.26 GPRESSAVG: 3840100 799.628 -86.9702 151.398 -59.8052 227.682 -68.4343 157.704 -63.4319 -1108.81 ENERGY: 3840100 6332.7599 12183.6699 5080.2715 241.1436 -113249.1916 1140.9760 1.4982 0.0000 34997.2135 -53271.6590 306.6238 -88268.8724 -53085.2833 308.2547 -12393.0836 -260.4439 456766.5527 -29.7669 -27.1670 SMD 3840200 -7.34408 -6.46181 -33.0455 -0 -0 7.4775 PRESSURE: 3840200 -11850.1 225.975 135.468 225.975 -11818.1 36.9173 152.806 33.5128 -13318.4 GPRESSURE: 3840200 727.698 216.028 -18.7715 35.2302 494.794 -62.3015 2.12464 -56.2708 -809.654 PRESSAVG: 3840200 820.339 -16.4614 156.428 -16.4614 271.231 -39.3762 174.329 -42.3405 -1010.79 GPRESSAVG: 3840200 817.432 -5.94754 157.477 -22.7232 264.863 -40.2315 171.748 -45.5943 -1006.68 ENERGY: 3840200 6396.8553 12098.6156 5009.3197 240.1430 -113579.0411 1314.3592 1.7967 0.0000 35219.6641 -53298.2875 308.5728 -88517.9516 -53107.3340 307.8922 -12328.8742 137.6125 455563.1400 26.9257 25.2061 LDB: ============= START OF LOAD BALANCING ============== 1703.05 LDB: ============== END OF LOAD BALANCING =============== 1703.05 SMD 3840300 -7.37034 -6.72309 -32.8932 0 0 -45.7949 PRESSURE: 3840300 -11230.1 -381.056 202.146 -381.056 -11275.8 108.628 220.521 97.5102 -13166.1 GPRESSURE: 3840300 1064.07 -32.8057 -17.72 -140.895 814.528 38.551 76.4574 -85.6735 -699.118 PRESSAVG: 3840300 817.087 -3.45538 145.56 -3.45538 251.223 151.482 163.659 144.052 -1101.34 GPRESSAVG: 3840300 816.27 4.46036 145.313 2.5048 256.893 153.351 174.708 134.147 -1101.07 ENERGY: 3840300 6268.4134 12151.5397 5033.9690 259.6845 -113501.4603 1245.3830 1.9043 0.0000 35361.5626 -53179.0039 309.8160 -88540.5665 -52986.1149 308.8556 -11890.6854 393.1588 455602.8030 -11.0099 -9.3033 LDB: ============= START OF LOAD BALANCING ============== 1705.41 LDB: TIME 1705.41 LOAD: AVG 1.6248 MAX 1.6863 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33963 LDB: TIME 1705.41 LOAD: AVG 1.6248 MAX 1.6863 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33963 LDB: ============== END OF LOAD BALANCING =============== 1705.41 SMD 3840400 -7.30735 -6.89153 -32.8782 0 0 -51.3337 PRESSURE: 3840400 -11325.9 -641.135 521.365 -641.135 -11479.1 80.8105 536.883 60.4719 -12536.6 GPRESSURE: 3840400 976.584 -279.428 151.252 -265.804 676.22 -15.911 132.512 101.091 -130.398 PRESSAVG: 3840400 816.661 -99.6362 144.807 -99.6362 229.54 33.524 159.916 17.5442 -1054.23 GPRESSAVG: 3840400 822.361 -111.36 140.559 -95.076 232.285 36.9336 163.457 29.0016 -1058.12 ENERGY: 3840400 6313.8081 12250.9586 5001.5350 242.5002 -113982.4352 1593.4664 1.9829 0.0000 35302.2431 -53275.9409 309.2963 -88578.1840 -53089.4368 308.9809 -11780.5621 507.4685 455582.4333 -2.6770 -1.1586 SMD 3840500 -7.60213 -6.7377 -33.4644 -0 -0 151.945 PRESSURE: 3840500 -11593.8 -277.289 189.96 -277.289 -11630.8 154.121 211.635 132.929 -13140.2 GPRESSURE: 3840500 375.386 -24.299 121.619 -9.55 316.222 55.787 92.0414 69.1716 -906.504 PRESSAVG: 3840500 847.875 38.8433 187.192 38.8433 352.309 118.671 206.363 98.7581 -1208.03 GPRESSAVG: 3840500 838.792 44.9162 180.458 35.2038 347.871 124.575 196.254 98.059 -1198.93 ENERGY: 3840500 6432.9992 12118.7977 4998.7155 253.6242 -113370.5782 1217.4374 2.7294 0.0000 35078.7828 -53267.4920 307.3385 -88346.2748 -53085.1732 307.9284 -12121.6100 -71.6320 457199.4717 -2.6139 -4.0897 SMD 3840600 -7.42257 -7.06103 -33.681 -0 -0 226.836 PRESSURE: 3840600 -11549.4 -200.789 534.874 -200.789 -12511.2 89.6571 547.114 74.3322 -13262.2 GPRESSURE: 3840600 637.113 -127.174 445.473 -110.703 -305.076 42.0505 184.757 -141.813 -1030.26 PRESSAVG: 3840600 701.583 54.9693 235.506 54.9693 252.034 111.668 254.173 90.5573 -1033.47 GPRESSAVG: 3840600 708.542 56.9257 236.692 48.7124 253.782 102.505 262.616 91.0145 -1037.98 ENERGY: 3840600 6349.6577 12181.2378 4965.5969 243.2277 -113262.5237 1108.4036 1.1909 0.0000 35096.6423 -53316.5667 307.4950 -88413.2090 -53130.0454 308.1170 -12440.9200 -232.7401 456974.1089 -26.6181 -25.2192 SMD 3840700 -7.49426 -6.99125 -33.0717 -0 -0 14.8491 PRESSURE: 3840700 -11862.3 -323.841 55.7058 -323.841 -12265.6 31.9033 72.2887 9.94826 -13396.1 GPRESSURE: 3840700 342.123 -111.182 -99.4833 -191.097 -52.2139 56.4243 124.127 35.7311 -1203.11 PRESSAVG: 3840700 653.569 68.5627 -5.19496 68.5627 310.743 16.8636 5.80326 -4.19098 -971.584 GPRESSAVG: 3840700 656.344 58.9699 -0.175255 74.3095 304.636 17.0492 -4.41264 -15.3443 -971.501 ENERGY: 3840700 6444.2271 12244.9643 5003.5748 245.0183 -113250.8523 984.6842 2.2409 0.0000 35119.6776 -53206.4651 307.6968 -88326.1427 -53018.1106 308.0600 -12507.9884 -304.4007 457553.4393 -2.4238 -3.5070 SMD 3840800 -7.93925 -6.75374 -32.7187 0 0 -108.161 PRESSURE: 3840800 -11924.7 -512.479 -76.4952 -512.479 -12322 506.894 -56.5732 484.622 -13895.3 GPRESSURE: 3840800 444.307 -100.331 -61.5862 -195.597 -194.65 440.212 7.16849 550.759 -1583.46 PRESSAVG: 3840800 696.678 -51.7366 159.021 -51.7366 380.789 117.656 178.874 99.17 -979.286 GPRESSAVG: 3840800 688.309 -39.4569 154.97 -57.6199 384.504 115.204 183.882 106.775 -991.788 ENERGY: 3840800 6451.2872 12351.7272 5041.4909 260.5206 -113244.6151 1059.8346 3.2704 0.0000 34815.6986 -53260.7855 305.0335 -88076.4842 -53079.5884 308.0816 -12713.9820 -444.5993 458064.5165 32.7267 27.0082 SMD 3840900 -7.48782 -6.89724 -33.006 0 0 -8.67332 PRESSURE: 3840900 -10928.8 216.64 432.508 216.64 -11869.1 217.459 445.577 192.004 -13224.6 GPRESSURE: 3840900 1343.22 72.8741 341.43 242.421 356.871 148.514 302.683 125.975 -820.529 PRESSAVG: 3840900 820.768 -26.9534 123.816 -26.9534 323.945 115.49 140.252 91.634 -1114.03 GPRESSAVG: 3840900 825.211 -32.6308 117.097 -26.3403 324.116 123.557 137.903 98.9765 -1105.3 ENERGY: 3840900 6351.9626 12201.7718 5055.7534 246.5976 -113724.7147 1358.5320 2.0806 0.0000 35228.6239 -53279.3928 308.6513 -88508.0167 -53085.7809 308.0272 -12007.4926 293.1876 457356.2868 10.2266 14.6768 SMD 3841000 -7.46618 -7.14066 -33.155 -0 -0 42.7263 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3841000 -11034.9 -146.744 159.592 -146.744 -11371.9 57.343 166.886 26.8054 -13079.9 GPRESSURE: 3841000 1034.34 -117.842 80.407 -131.108 604.701 32.7255 -26.3926 -146.22 -647.775 PRESSAVG: 3841000 829.778 99.8976 57.6968 99.8976 240.047 93.6875 67.0391 65.2311 -1018 GPRESSAVG: 3841000 827.352 100.161 64.5191 95.9867 235.27 88.2954 63.8337 55.9418 -1014.43 TIMING: 3841000 CPU: 1713.63, 0.0234542/step Wall: 1713.63, 0.0234542/step, 1.03589 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3841000 6376.5180 12098.6144 5064.6141 238.2386 -113313.6687 1211.4385 2.5319 0.0000 35033.2176 -53288.4957 306.9393 -88321.7133 -53096.1858 307.9999 -11828.8800 330.4214 456832.2385 17.2762 16.0641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3841000 WRITING COORDINATES TO DCD FILE AT STEP 3841000 WRITING COORDINATES TO RESTART FILE AT STEP 3841000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3841000 FINISHED WRITING RESTART VELOCITIES SMD 3841100 -7.26029 -7.21546 -33.4772 -0 -0 154.308 PRESSURE: 3841100 -10384.9 564.277 588.344 564.277 -11195.2 -4.89427 598.129 -39.001 -12937.8 GPRESSURE: 3841100 1679.06 275.762 446.344 375.151 987.419 119.117 420.351 20.3034 -731.096 PRESSAVG: 3841100 758.726 67.684 44.8777 67.684 308.994 -7.93068 50.8075 -38.9854 -1062.28 GPRESSAVG: 3841100 760.834 58.4111 44.1017 77.6723 312.759 -8.3481 55.7827 -29.6561 -1059.15 ENERGY: 3841100 6404.1898 12172.8388 4986.3140 250.0878 -113800.9685 1648.9935 3.1388 0.0000 34983.6405 -53351.7652 306.5049 -88335.4057 -53166.7982 307.6835 -11505.9528 645.1279 455281.5332 1.8141 4.8152 SMD 3841200 -6.71958 -7.28755 -33.7689 -0 -0 255.312 PRESSURE: 3841200 -11195.3 562.133 633.024 562.133 -12452.7 101.065 642.68 79.1853 -13397.7 GPRESSURE: 3841200 655.991 165.19 229.107 215.812 -46.3267 63.9227 509.679 296.131 -1443.63 PRESSAVG: 3841200 821.152 131.406 266.642 131.406 285.185 58.7756 274.725 33.115 -1087.98 GPRESSAVG: 3841200 820.175 129.136 261.089 120.111 296.737 57.2023 266.768 30.2351 -1091.69 ENERGY: 3841200 6308.3898 12173.5369 5038.7962 250.9938 -113542.5327 1097.4058 2.4062 0.0000 35121.7427 -53549.2613 307.7149 -88671.0040 -53363.0765 307.2929 -12348.5437 -277.9903 456656.8422 6.1197 8.4082 SMD 3841300 -6.48435 -7.61309 -33.5719 -0 -0 186.532 PRESSURE: 3841300 -11557.4 326.217 413.671 326.217 -11772.7 -186.09 421.118 -207.408 -13301.4 GPRESSURE: 3841300 856.949 130.61 128.763 108.929 417.703 50.5749 4.34658 82.8898 -1015.15 PRESSAVG: 3841300 764.177 130.378 141.883 130.378 403.748 107.419 153.803 86.2103 -1133.64 GPRESSAVG: 3841300 768.986 132.419 150.255 133.356 396.811 106.003 158.325 82.7734 -1132.86 ENERGY: 3841300 6296.2842 12053.8451 5063.1585 242.0249 -113319.6026 1254.0197 2.6701 0.0000 34981.0270 -53426.5731 306.4820 -88407.6002 -53236.7664 307.1200 -12210.4764 86.4993 456318.1374 11.4285 10.9802 SMD 3841400 -6.26016 -7.47962 -33.7543 -0 -0 249.529 PRESSURE: 3841400 -11610.6 225.151 298.744 225.151 -12110.8 43.8489 311.772 21.1212 -13653.8 GPRESSURE: 3841400 827.218 54.0281 196.508 140.201 86.3576 103.546 -7.41398 16.3659 -1338.42 PRESSAVG: 3841400 870.475 -58.9653 178.361 -58.9653 301.695 65.4964 190.276 45.2846 -1113.89 GPRESSAVG: 3841400 869.555 -51.6507 187.316 -47.4477 295.143 64.3243 188.229 53.9078 -1121.02 ENERGY: 3841400 6326.5810 12326.1127 4953.1829 227.6434 -113376.2766 1163.0435 2.0973 0.0000 34983.4345 -53394.1813 306.5031 -88377.6158 -53214.7853 306.9643 -12458.3693 -141.6149 456798.2297 19.4260 14.5606 SMD 3841500 -6.38016 -7.51345 -33.3835 -0 -0 120.373 PRESSURE: 3841500 -10812.7 -36.4094 118.756 -36.4094 -11521.3 508.67 129.86 487.561 -13607.6 GPRESSURE: 3841500 1506.99 -143.934 185.627 -4.5147 786.381 221.351 379.524 424.364 -1105.63 PRESSAVG: 3841500 797.268 -5.34878 139.141 -5.34878 227.195 144.357 152.598 121.87 -1103.37 GPRESSAVG: 3841500 795.482 -2.97046 125.302 -6.92021 227.042 145.114 161.169 128.717 -1101.47 ENERGY: 3841500 6252.9227 12226.8875 5040.4643 247.3985 -113488.2229 1427.9160 2.3727 0.0000 34838.5062 -53451.7551 305.2333 -88290.2613 -53268.8406 306.5324 -11980.5159 395.9133 457016.8815 -26.3017 -26.3168 SMD 3841600 -6.57057 -7.22971 -33.1252 -0 -0 30.2861 PRESSURE: 3841600 -11795.4 -80.9559 233.636 -80.9559 -12301.2 611.322 245.845 599.43 -13578.3 GPRESSURE: 3841600 515.999 -74.4665 215.809 -202.022 -153.387 217.394 410.829 274.425 -1375.89 PRESSAVG: 3841600 672.311 44.5127 143.599 44.5127 313.725 341.126 155.935 325.83 -1032.52 GPRESSAVG: 3841600 661.91 40.0026 142.438 44.4549 318.291 341.736 155.586 308.974 -1026.59 ENERGY: 3841600 6264.2505 12250.0839 5041.4791 246.6313 -113340.0653 1049.1123 1.4353 0.0000 35116.6122 -53370.4607 307.6699 -88487.0729 -53179.7826 307.3753 -12558.3006 -337.7578 457360.6674 -15.4944 -15.4638 SMD 3841700 -6.98631 -7.55959 -33.0573 -0 -0 6.35423 PRESSURE: 3841700 -11646.9 52.7952 349.12 52.7952 -11822.3 175.081 357.694 160.921 -13394 GPRESSURE: 3841700 670.049 12.242 321.207 -99.1928 81.0506 -172.078 195.039 182.432 -1258.07 PRESSAVG: 3841700 744.938 2.12748 138.744 2.12748 468.282 89.6666 149.839 78.7788 -1174.24 GPRESSAVG: 3841700 750.178 8.66088 150.704 -5.6489 474.378 95.5838 146.111 75.8241 -1177.61 ENERGY: 3841700 6370.9954 12267.2569 5044.1978 254.6661 -113586.8787 1277.8683 2.4852 0.0000 35069.3642 -53300.0449 307.2560 -88369.4091 -53111.3367 307.4970 -12287.7138 -168.9903 456878.0354 12.9924 15.6482 SMD 3841800 -7.39389 -6.97446 -32.8367 0 0 -70.6223 PRESSURE: 3841800 -11150.8 -9.04207 -50.142 -9.04207 -11440.9 464.177 -37.2098 444.19 -13680.1 GPRESSURE: 3841800 1007.9 138.942 14.2483 -16.6026 642.877 98.774 -54.4648 200.667 -1472.36 PRESSAVG: 3841800 737.505 -107.824 -12.7839 -107.824 385.462 286.449 -2.49382 270.724 -1126.9 GPRESSAVG: 3841800 744.908 -100.102 -14.8884 -106.445 377.584 281.778 1.58064 275.655 -1125.38 ENERGY: 3841800 6387.4490 12177.6009 5041.4918 231.6568 -113447.7655 1334.3004 1.7820 0.0000 34944.2480 -53329.2365 306.1598 -88273.4845 -53146.8073 307.7286 -12090.5853 59.4699 456663.4832 -1.3097 -0.9625 SMD 3841900 -7.53117 -6.95644 -32.8113 0 0 -79.7855 PRESSURE: 3841900 -11343.5 57.1239 213.386 57.1239 -11884.3 137.792 226.031 120.401 -12805.7 GPRESSURE: 3841900 787.17 57.8432 212.239 -4.75926 467.024 83.7239 -17.1442 -4.05019 -800.073 PRESSAVG: 3841900 703.569 -32.5629 120.53 -32.5629 407.527 95.2907 134.173 78.996 -1183.63 GPRESSAVG: 3841900 707.762 -41.1994 123.6 -35.2378 405.885 91.677 128.376 86.4682 -1183.58 ENERGY: 3841900 6342.3754 12144.0574 4977.2091 245.9608 -113353.4701 1232.7904 1.4851 0.0000 35103.0653 -53306.5265 307.5512 -88409.5918 -53126.1528 307.7997 -12011.1454 151.3735 456705.9732 -24.1772 -23.3107 SMD 3842000 -7.8012 -6.89991 -32.6664 0 0 -130.476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3842000 WRITING COORDINATES TO RESTART FILE AT STEP 3842000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3842000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3842000 -11195.5 98.7771 107.107 98.7771 -11700.4 268.176 118 243.695 -12936.3 GPRESSURE: 3842000 1033.17 63.4646 276.619 26.8843 487.262 142.289 74.9809 145.589 -630.533 PRESSAVG: 3842000 749.156 -40.8037 167.226 -40.8037 399.905 97.3894 179.814 77.0394 -1122.46 GPRESSAVG: 3842000 748.174 -50.7896 166.591 -23.9279 404.086 99.0159 185.495 68.371 -1124.65 TIMING: 3842000 CPU: 1737.04, 0.0234076/step Wall: 1737.04, 0.0234076/step, 1.02733 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3842000 6380.7479 12184.5972 5036.1872 269.7074 -113653.1361 1362.0544 2.5017 0.0000 35082.4162 -53334.9240 307.3703 -88417.3402 -53153.8981 308.3420 -11944.0611 296.6337 456472.0792 8.8671 9.2020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3842000 SMD 3842100 -7.46484 -7.41834 -32.9607 0 0 -28.5985 PRESSURE: 3842100 -11599.3 271.04 -147.551 271.04 -11543.7 175.148 -128.656 143.401 -13948.6 GPRESSURE: 3842100 592.335 64.118 24.837 177.151 512.841 56.0891 -142.318 228.506 -1612.35 PRESSAVG: 3842100 716.055 24.5246 153.694 24.5246 468.886 -51.5626 166.779 -79.4007 -1160.31 GPRESSAVG: 3842100 708.47 34.9343 155.017 12.7026 464.062 -46.2028 161.393 -74.9463 -1153.07 ENERGY: 3842100 6368.1312 12202.3357 4986.9885 246.1755 -113247.0896 1126.5276 3.7863 0.0000 35024.8047 -53288.3403 306.8656 -88313.1450 -53098.7566 307.4981 -12363.9070 -169.0594 456910.6261 8.2087 6.4867 SMD 3842200 -7.70474 -7.74787 -32.8714 0 0 -59.951 PRESSURE: 3842200 -12176.7 -83.8365 72.3314 -83.8365 -12082.6 98.2674 81.7315 71.8519 -14339.8 GPRESSURE: 3842200 277.08 -11.4038 217.504 34.1484 73.7588 -3.39524 134.232 -8.61386 -1531.92 PRESSAVG: 3842200 727.877 -24.9537 77.9 -24.9537 464.93 75.3925 93.8233 43.6756 -1227.58 GPRESSAVG: 3842200 733.037 -30.4702 72.8407 -17.9747 457.6 65.7592 96.2698 44.6543 -1230.45 ENERGY: 3842200 6407.8914 12242.4067 4951.8686 252.1306 -113561.3568 1170.6629 2.0917 0.0000 35217.1937 -53317.1112 308.5511 -88534.3049 -53135.4875 307.3779 -12866.3424 -393.6922 455648.3744 -11.5899 -13.2702 SMD 3842300 -7.83312 -7.3408 -32.8273 0 0 -75.6142 PRESSURE: 3842300 -11634.9 253.143 -133.825 253.143 -11720.6 393.28 -123.577 365.035 -13785.1 GPRESSURE: 3842300 693.23 299.797 -23.9545 286.848 353.424 43.1864 141.036 281.983 -1308.07 PRESSAVG: 3842300 888.302 -44.7371 131.857 -44.7371 373.818 127.654 138.396 101.807 -1206.23 GPRESSAVG: 3842300 889.649 -42.2792 127.72 -49.4493 378.64 137.372 138.798 102.387 -1215.45 ENERGY: 3842300 6263.8255 12322.6737 5010.8247 247.5741 -113613.2224 1182.7618 3.4092 0.0000 35231.8904 -53350.2629 308.6799 -88582.1533 -53154.8013 308.0177 -12380.2188 -87.1374 455759.1373 18.6293 17.6147 SMD 3842400 -7.68123 -7.16051 -32.678 0 0 -127.836 PRESSURE: 3842400 -11386.5 -195.952 -198.515 -195.952 -11828.6 114.687 -185.873 85.6917 -13849.6 GPRESSURE: 3842400 623.046 -144.501 -138.367 -67.9756 251.264 -48.8458 -4.9609 -28.151 -1577.6 PRESSAVG: 3842400 914.787 -46.1689 149.362 -46.1689 310.792 105.99 159.98 78.2601 -1266.69 GPRESSAVG: 3842400 903.078 -47.226 162.466 -55.2731 319.866 105.598 155.62 73.5257 -1260.96 ENERGY: 3842400 6311.0435 12133.2456 5014.1151 235.3842 -113619.2079 1336.0402 3.5122 0.0000 35210.6976 -53375.1695 308.4942 -88585.8671 -53186.1951 308.2659 -12354.9217 -234.4289 456286.9565 -13.7051 -12.6715 SMD 3842500 -7.58137 -6.75619 -32.9135 0 0 -46.3909 PRESSURE: 3842500 -11563 -63.803 368.861 -63.803 -11813.1 249.584 384.755 222.339 -13332.5 GPRESSURE: 3842500 599.173 -53.0001 374.391 89.7606 162.515 246.627 205.74 69.6204 -1395.34 PRESSAVG: 3842500 918.622 78.9005 40.3595 78.9005 462.923 127.727 54.34 96.2941 -1268.26 GPRESSAVG: 3842500 930.125 75.4068 33.5836 82.1016 460.8 127.558 57.3549 105.031 -1271.98 ENERGY: 3842500 6316.5225 12230.6871 5013.1047 239.6833 -113389.6373 1083.5522 3.4438 0.0000 35174.4873 -53328.1562 308.1770 -88502.6435 -53149.7546 309.0726 -12236.1947 -211.2182 456492.5832 37.7619 39.6472 SMD 3842600 -7.52044 -6.50931 -32.9626 0 0 -29.6811 PRESSURE: 3842600 -12070.5 -159.618 3.3635 -159.618 -12175.8 -130.061 12.3237 -166.953 -13928.8 GPRESSURE: 3842600 244.498 -79.7992 18.4069 -144.42 214.868 148.721 -1.72613 -42.8326 -1606.01 PRESSAVG: 3842600 721.948 34.4286 103.691 34.4286 486.737 51.4695 119.341 18.2018 -1207.61 GPRESSAVG: 3842600 717.333 40.1449 105.736 38.017 493.669 52.24 113.97 12.3399 -1204.95 ENERGY: 3842600 6347.7112 12082.6713 5001.1887 238.6546 -113353.8272 1144.3534 3.4654 0.0000 35179.0175 -53356.7650 308.2167 -88535.7826 -53162.9916 308.1643 -12725.0214 -382.2152 456329.1153 0.3578 2.0180 SMD 3842700 -7.63986 -6.6347 -32.7517 0 0 -103.292 PRESSURE: 3842700 -11466 149.173 -42.1199 149.173 -11584.4 -336.375 -29.7018 -357.352 -13635.4 GPRESSURE: 3842700 833.419 140.909 -26.6746 -87.1478 456.456 -185.609 82.2393 70.4156 -1287.32 PRESSAVG: 3842700 790.081 91.708 49.1357 91.708 561.484 12.7294 58.5194 -15.4838 -1284.57 GPRESSAVG: 3842700 792.926 102.113 49.1161 97.659 546.925 11.834 55.8833 -10.3661 -1280.99 ENERGY: 3842700 6366.4329 12185.6761 4962.4919 251.5200 -113278.4188 1120.9916 2.0031 0.0000 35071.1970 -53318.1060 307.2720 -88389.3030 -53130.6212 308.0583 -12228.6025 0.8526 456839.4126 22.3309 19.6189 SMD 3842800 -7.8528 -7.03325 -32.9303 0 0 -41.5753 PRESSURE: 3842800 -11485 144.985 -231.404 144.985 -11701.1 13.077 -221.773 -5.1471 -13398.9 GPRESSURE: 3842800 722.39 -15.4921 -52.7792 49.469 353.618 270.063 -151.881 77.6885 -928.899 PRESSAVG: 3842800 686.835 65.3681 -49.943 65.3681 376.803 44.4948 -36.4575 27.422 -1162.84 GPRESSAVG: 3842800 682.201 62.2669 -47.4415 52.5783 383.911 51.9386 -24.8537 22.5136 -1162.95 ENERGY: 3842800 6374.3065 12191.8265 5004.3936 267.7449 -113396.9989 1248.5261 1.1226 0.0000 35054.1687 -53254.9101 307.1228 -88309.0788 -53069.7114 308.0787 -12195.0452 49.0364 457388.6541 -33.0661 -32.2794 SMD 3842900 -7.7847 -7.02801 -32.98 0 0 -24.6803 PRESSURE: 3842900 -11115.5 -58.5008 127.913 -58.5008 -11673.1 128.713 140.849 106.623 -13086.8 GPRESSURE: 3842900 1017.97 -33.2145 173.672 -137.079 694.323 -20.4983 114.854 113.818 -547.304 PRESSAVG: 3842900 792.034 10.2241 130.651 10.2241 394.229 -26.4782 140.443 -45.9249 -1221.86 GPRESSAVG: 3842900 783.399 7.01112 118.477 19.4761 402.497 -34.4179 138.163 -57.8225 -1219.08 ENERGY: 3842900 6281.3723 12231.4825 5020.6655 250.3371 -113461.3108 1336.8946 1.7534 0.0000 35060.0393 -53278.7660 307.1743 -88338.8053 -53094.6919 308.2188 -11958.4683 388.3288 457385.2253 -11.8673 -11.0620 SMD 3843000 -7.67458 -6.95692 -33.1315 -0 -0 27.6222 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3843000 -11458.3 27.9793 -416.159 27.9793 -11912.6 -277.276 -406.526 -301.367 -13160.2 GPRESSURE: 3843000 934.823 19.8897 -148.384 150.537 325.943 -121.371 -175.37 -277.342 -713.451 PRESSAVG: 3843000 766.004 11.3231 -45.3014 11.3231 339.35 -3.95723 -34.8998 -26.6599 -1091.64 GPRESSAVG: 3843000 782.557 12.6218 -41.36 15.3113 332.129 -3.53598 -27.2707 -19.5096 -1105.66 TIMING: 3843000 CPU: 1760.45, 0.0234098/step Wall: 1760.45, 0.0234098/step, 1.02093 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3843000 6292.5246 12181.1575 5017.8826 253.9139 -113543.2725 1359.1377 1.5823 0.0000 35131.3312 -53305.7427 307.7989 -88437.0739 -53125.0942 308.0175 -12177.0333 182.4379 456384.1076 4.5720 3.0075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3843000 WRITING COORDINATES TO DCD FILE AT STEP 3843000 WRITING COORDINATES TO RESTART FILE AT STEP 3843000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3843000 FINISHED WRITING RESTART VELOCITIES SMD 3843100 -7.30152 -6.82811 -33.026 0 0 -9.36871 PRESSURE: 3843100 -11475.8 -65.2902 -305.816 -65.2902 -11971.7 -64.9828 -288.838 -84.4852 -13203 GPRESSURE: 3843100 910.202 151.127 -87.8183 72.9875 329.888 -152.426 -84.0187 -58.8343 -1121.31 PRESSAVG: 3843100 818.043 47.6124 21.9777 47.6124 300.739 31.2801 36.3223 10.5087 -1252.81 GPRESSAVG: 3843100 813.707 49.727 24.1578 47.0036 294.086 33.3844 36.4461 13.4879 -1248.66 ENERGY: 3843100 6414.5829 12130.2012 5059.5906 245.7485 -113341.9434 1047.4206 1.9725 0.0000 35065.1535 -53377.2736 307.2191 -88442.4272 -53196.6607 307.9663 -12216.8542 39.5937 456869.5770 -44.6744 -46.9558 SMD 3843200 -7.19654 -6.50211 -33.3098 -0 -0 88.879 PRESSURE: 3843200 -11452.8 -137.765 133.364 -137.765 -12489.5 19.6755 143.058 1.86866 -13549.8 GPRESSURE: 3843200 420.541 -31.5953 194.215 50.9568 -160.602 96.001 190.303 154.949 -1618.17 PRESSAVG: 3843200 869.303 121.848 149.16 121.848 269.795 -23.1565 162.406 -41.4417 -1048.87 GPRESSAVG: 3843200 855.79 121.896 143.389 107.498 276.884 -34.4913 153.178 -35.4214 -1047.09 ENERGY: 3843200 6424.4437 12158.9547 5027.7992 231.0827 -113393.4711 952.1592 1.0556 0.0000 35145.4282 -53452.5479 307.9224 -88597.9761 -53271.9393 307.7560 -12497.3496 -452.7428 457593.5384 30.0770 28.5274 SMD 3843300 -7.28353 -6.43741 -33.5136 -0 -0 159.31 PRESSURE: 3843300 -11168.8 291.544 -65.3421 291.544 -11502.5 -32.9002 -56.7632 -52.0376 -12877.3 GPRESSURE: 3843300 890.065 94.0637 -115.712 225.329 812.297 82.4401 86.3215 76.5474 -692.003 PRESSAVG: 3843300 773.429 120.993 39.8669 120.993 239.702 30.1127 48.5174 13.8384 -1089.42 GPRESSAVG: 3843300 779.324 105.923 52.0955 123.628 243.71 40.9043 51.1643 6.89525 -1090.75 ENERGY: 3843300 6313.9043 12177.0775 5048.6585 280.1536 -113663.0026 1340.1318 1.2803 0.0000 35038.9907 -53462.8058 306.9898 -88501.7965 -53280.7505 307.7899 -11849.5290 336.7861 456576.9273 -25.4291 -22.5737 SMD 3843400 -7.11297 -6.56753 -33.5533 -0 -0 172.745 PRESSURE: 3843400 -11393.5 428.651 -107.453 428.651 -11836.1 53.9798 -105.196 34.0856 -13140.9 GPRESSURE: 3843400 604.394 367.76 78.9322 172.157 387.898 100.508 114.282 -40.0442 -1156.08 PRESSAVG: 3843400 667.04 114.476 82.0807 114.476 341.468 -96.3891 87.5786 -117.448 -991.471 GPRESSAVG: 3843400 669.573 120.356 73.1802 124.119 341.966 -94.5292 86.9294 -118.576 -992.235 ENERGY: 3843400 6360.4855 12174.5883 5013.0404 253.7596 -113577.8663 1329.2064 0.8845 0.0000 35015.1381 -53430.7635 306.7809 -88445.9016 -53249.7522 307.7698 -12123.4970 -54.5952 456512.0093 5.6789 6.4347 SMD 3843500 -6.8225 -6.80965 -33.5153 -0 -0 159.205 PRESSURE: 3843500 -11764.6 129.54 -308.648 129.54 -11678.5 298.704 -309.724 278.853 -13367.2 GPRESSURE: 3843500 534.286 146.468 -53.4041 113.68 565.551 160.159 -73.4986 278.421 -1185.98 PRESSAVG: 3843500 685.154 9.04362 -23.3827 9.04362 478.902 -1.64885 -22.5417 -21.5534 -1215.71 GPRESSAVG: 3843500 679.98 12.8056 -17.1942 6.61997 471.83 -6.69171 -21.4158 -16.7429 -1213.84 ENERGY: 3843500 6367.9452 12188.4961 5037.3563 241.6717 -113763.1331 1479.3988 1.2131 0.0000 35044.0178 -53403.0342 307.0339 -88447.0520 -53218.8277 308.1212 -12270.1042 -28.7141 456876.4136 -17.2173 -20.6760 SMD 3843600 -6.88944 -6.73048 -33.6803 -0 -0 216.192 PRESSURE: 3843600 -11685.2 164.412 240.728 164.412 -11981.2 47.9894 239.243 31.2228 -13181.3 GPRESSURE: 3843600 675.343 61.5295 242.515 -86.3243 307.633 -95.145 287.447 -216.188 -1075.91 PRESSAVG: 3843600 697.829 59.6984 26.9851 59.6984 437.295 3.66826 26.1501 -13.0402 -1109.62 GPRESSAVG: 3843600 711.21 53.2718 21.9209 53.47 443.555 -0.550293 23.2872 -9.65689 -1108.18 ENERGY: 3843600 6361.6058 12138.7678 5030.4806 249.5135 -113586.8971 1431.0193 1.0393 0.0000 34910.3379 -53464.1330 305.8627 -88374.4709 -53280.8708 307.3780 -12282.5834 -30.9767 456218.5708 8.5020 15.5269 SMD 3843700 -7.21757 -6.56207 -33.9289 -0 -0 302.194 PRESSURE: 3843700 -11789.3 176.543 131.639 176.543 -11883.6 343.083 136.573 346.646 -12780.2 GPRESSURE: 3843700 693.101 53.516 106.753 39.2168 201.778 207.244 140.339 286.852 -895.781 PRESSAVG: 3843700 797.454 22.8134 96.7795 22.8134 385.354 38.1102 98.3679 32.1151 -1100.13 GPRESSAVG: 3843700 796.653 24.5506 98.2175 41.0376 374.614 31.6324 93.5146 23.6761 -1102.78 ENERGY: 3843700 6480.3097 12131.1987 5046.0935 239.9762 -113759.3049 1441.5742 0.4937 0.0000 34970.9055 -53448.7535 306.3933 -88419.6590 -53270.1070 308.2212 -12151.0366 -0.3005 456633.5608 27.5589 22.8281 SMD 3843800 -7.87365 -6.80432 -33.2606 -0 -0 69.6774 PRESSURE: 3843800 -11413.2 61.4319 399.382 61.4319 -12285.5 116.21 404.529 112.954 -13056.8 GPRESSURE: 3843800 938.946 -153.684 340.47 -136.561 274.155 192.55 302.319 15.431 -871.567 PRESSAVG: 3843800 803.811 19.655 78.8547 19.655 317.058 46.2868 82.0812 49.3313 -1150.01 GPRESSAVG: 3843800 802.564 12.6882 69.5697 17.6211 325.075 48.762 89.658 52.9661 -1149.25 ENERGY: 3843800 6386.3312 12257.3896 5019.5257 251.2223 -113614.0245 1249.0577 0.3503 0.0000 35013.3177 -53436.8301 306.7649 -88450.1478 -53246.7447 307.8324 -12251.8407 113.8445 456253.4560 -9.7118 -7.2051 SMD 3843900 -7.56994 -7.01204 -33.1138 -0 -0 18.3281 PRESSURE: 3843900 -12074.8 -61.6908 -60.5354 -61.6908 -12840 316.796 -56.0445 312.281 -13412.8 GPRESSURE: 3843900 442.509 -246.016 112.648 -288.051 -118.779 14.1339 208.858 59.5502 -1349.35 PRESSAVG: 3843900 813.753 -56.9938 61.7317 -56.9938 316.358 -8.63396 65.4157 -14.3074 -1160.61 GPRESSAVG: 3843900 802.807 -47.5824 77.17 -77.0693 322.162 -1.96934 57.2474 -24.6684 -1153.68 ENERGY: 3843900 6348.2942 12125.1480 5004.2219 255.7474 -113636.6810 1356.9296 0.4897 0.0000 35089.0203 -53456.8300 307.4282 -88545.8503 -53268.8986 307.5632 -12775.8763 -341.8745 455974.1485 -10.1675 -9.5700 SMD 3844000 -7.36416 -7.5449 -33.4096 -0 -0 120.743 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3844000 -11358.7 65.3084 160.427 65.3084 -12105.8 -36.4066 175.695 -38.1141 -12836 GPRESSURE: 3844000 1009.27 -6.20298 265.297 101.75 366.442 38.7479 90.3135 -13.5311 -854.703 PRESSAVG: 3844000 747.434 -15.5445 146.833 -15.5445 256.042 139.955 155.522 136.893 -1081.32 GPRESSAVG: 3844000 760.067 -8.59142 143.077 -4.07288 237.714 140.513 146.831 137.339 -1090.69 TIMING: 3844000 CPU: 1783.89, 0.0234438/step Wall: 1783.89, 0.0234438/step, 1.0159 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3844000 6366.4964 12187.5978 5013.9090 254.5052 -113527.3126 1275.8226 2.0026 0.0000 35004.6108 -53422.3681 306.6886 -88426.9789 -53241.8244 308.1852 -12100.1747 173.6690 455202.8412 -25.9490 -30.9687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3844000 WRITING COORDINATES TO DCD FILE AT STEP 3844000 WRITING COORDINATES TO RESTART FILE AT STEP 3844000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3844000 FINISHED WRITING RESTART VELOCITIES SMD 3844100 -7.51139 -7.37491 -33.2386 -0 -0 61.0125 PRESSURE: 3844100 -11762.1 218.801 222.423 218.801 -12240.2 -224.258 246.487 -227.165 -13441.6 GPRESSURE: 3844100 339.145 251.645 203.705 99.4503 376.14 -266.242 158.637 -81.1518 -1343.76 PRESSAVG: 3844100 724.127 38.6124 189.018 38.6124 398.687 28.2728 209.032 26.5553 -1028.08 GPRESSAVG: 3844100 719.403 35.636 179.892 34.2713 408.614 31.8769 221.233 36.781 -1031.49 ENERGY: 3844100 6426.6544 12279.7911 4992.7368 232.3503 -113758.0671 1323.9339 2.2078 0.0000 35043.0583 -53457.3344 307.0255 -88500.3927 -53274.3879 307.8791 -12481.3116 -209.4905 455502.9423 31.5775 32.1772 SMD 3844200 -7.73443 -6.67913 -33.3146 -0 -0 87.0522 PRESSURE: 3844200 -11407.1 -99.363 182.133 -99.363 -11808.7 73.6591 204.033 67.5371 -13513.4 GPRESSURE: 3844200 464.592 57.5405 26.3109 65.3505 265.811 27.903 86.983 -92.4946 -1306.31 PRESSAVG: 3844200 789.996 30.6736 155.562 30.6736 353.399 123.747 179.034 118.145 -1189.15 GPRESSAVG: 3844200 788.775 28.8349 163.251 29.2621 353.376 117.459 172.364 121.041 -1178.22 ENERGY: 3844200 6465.8582 12105.0321 4956.3637 247.7256 -113313.1559 1036.6499 2.2773 0.0000 35099.7243 -53399.5248 307.5220 -88499.2491 -53220.1876 307.7050 -12243.0528 -191.9703 456127.4808 -15.2519 -12.0235 LDB: ============= START OF LOAD BALANCING ============== 1796.86 LDB: ============== END OF LOAD BALANCING =============== 1796.86 SMD 3844300 -7.41153 -6.67312 -33.2915 -0 -0 78.7005 PRESSURE: 3844300 -10938 -515.715 369.86 -515.715 -11328.1 65.8963 388.513 55.7622 -13298.9 GPRESSURE: 3844300 838.831 -259.983 250.163 -337.457 272.884 16.8295 326.879 -36.9771 -1080.88 PRESSAVG: 3844300 810.448 78.6303 176.323 78.6303 366.205 100.165 196.284 88.0072 -1054.46 GPRESSAVG: 3844300 809.087 83.291 166.437 76.9013 367.836 103.394 206.431 78.8724 -1055.24 ENERGY: 3844300 6296.7938 12214.7992 5009.7253 225.5808 -113127.7567 1019.4879 1.5533 0.0000 35072.7218 -53287.0947 307.2854 -88359.8165 -53101.2663 308.7122 -11855.0222 10.2779 455940.1180 40.7315 40.5600 LDB: ============= START OF LOAD BALANCING ============== 1799.22 LDB: TIME 1799.22 LOAD: AVG 1.60851 MAX 1.65238 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32439 LDB: TIME 1799.22 LOAD: AVG 1.60851 MAX 1.65238 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32439 LDB: ============== END OF LOAD BALANCING =============== 1799.24 SMD 3844400 -7.52617 -6.81178 -33.3464 -0 -0 97.4184 PRESSURE: 3844400 -11371.4 259.351 194.068 259.351 -11839.6 532.572 203.951 523.137 -13333.9 GPRESSURE: 3844400 778.017 184.645 235.466 231.387 509.278 424.783 365.319 450.268 -1128.19 PRESSAVG: 3844400 811.834 64.9686 85.6914 64.9686 298.056 52.5435 99.218 41.7224 -1226 GPRESSAVG: 3844400 819.491 65.7928 87.2559 69.22 299.904 47.2967 105.524 50.8019 -1226.6 ENERGY: 3844400 6323.7679 12207.0710 5003.0732 247.0599 -113456.3580 1191.4694 0.5704 0.0000 35216.5591 -53266.7871 308.5456 -88483.3462 -53088.9398 307.8018 -12181.6354 53.0356 455903.7548 -38.7018 -35.7333 SMD 3844500 -7.56455 -6.50306 -33.0678 -0 -0 0.291486 PRESSURE: 3844500 -11157.2 -238.937 63.6712 -238.937 -11960.5 245.062 70.2489 235.097 -12897.9 GPRESSURE: 3844500 1078.8 -120.269 -39.569 -247.408 232.568 279.606 -104.795 130.17 -1128.31 PRESSAVG: 3844500 851.521 114.522 108.509 114.522 297.739 121.681 117.59 114.838 -1101.43 GPRESSAVG: 3844500 851.636 103.771 107.621 114.137 297.864 130.553 104.016 111.404 -1101.02 ENERGY: 3844500 6454.4737 12268.2355 5022.3725 249.4267 -113662.6459 1326.8991 0.4899 0.0000 35180.9601 -53159.7885 308.2337 -88340.7486 -52985.1796 309.1415 -12005.1989 61.0180 456501.5365 15.9424 16.1610 SMD 3844600 -7.65981 -6.40479 -33.1299 -0 -0 21.5202 PRESSURE: 3844600 -11675.8 468.971 422.307 468.971 -12284.2 503.486 432.898 497.485 -13743.4 GPRESSURE: 3844600 597.103 373.602 170.895 123.073 -39.4042 456.477 240.208 232.86 -1751.51 PRESSAVG: 3844600 892.834 70.9066 140.416 70.9066 277.639 147.615 148.097 137.076 -1150.24 GPRESSAVG: 3844600 890.413 67.7122 138.169 64.6841 274.096 140.473 155.116 132.728 -1160.7 ENERGY: 3844600 6427.3061 12294.4253 5079.4686 235.8171 -113286.8788 1111.5124 0.8514 0.0000 34939.7582 -53197.7397 306.1204 -88137.4978 -53018.0461 308.7472 -12567.7969 -397.9364 457751.8685 6.7438 1.2699 SMD 3844700 -7.89469 -6.78101 -33.3368 -0 -0 93.0241 PRESSURE: 3844700 -11267.4 351.77 327.118 351.77 -12181.5 500.722 336.756 502.159 -13289.9 GPRESSURE: 3844700 935.549 285.128 -3.93285 54.9582 348.294 459.252 250.252 292.306 -1178.34 PRESSAVG: 3844700 874.683 115.091 223.902 115.091 240.275 71.4685 233.404 69.7252 -1084.63 GPRESSAVG: 3844700 870.893 120.989 224.286 116.668 244.324 76.7775 236.406 66.8104 -1082.88 ENERGY: 3844700 6347.4570 12214.6831 5030.7821 255.0958 -113535.5665 1297.0568 0.9141 0.0000 35145.0905 -53244.4870 307.9194 -88389.5775 -53058.6273 307.9193 -12246.2843 35.1684 458023.0541 10.1084 10.7794 SMD 3844800 -8.15665 -7.22173 -33.2739 -0 -0 70.833 PRESSURE: 3844800 -11445.7 214.961 515.97 214.961 -12119.8 361.281 529.337 361.388 -13380.3 GPRESSURE: 3844800 520.724 123.91 133.154 168.109 150.955 299.664 224.667 388.953 -1303.07 PRESSAVG: 3844800 947.582 88.7821 85.4004 88.7821 155.849 104.271 95.5278 102.739 -1103.62 GPRESSAVG: 3844800 946.055 90.7592 93.185 96.6738 163.748 98.6406 88.8776 106.034 -1102.94 ENERGY: 3844800 6323.4516 12118.3916 4993.1750 248.1623 -113609.4850 1297.0689 1.4420 0.0000 35272.2551 -53355.5385 309.0336 -88627.7937 -53163.7286 308.0445 -12315.2384 -210.4642 456641.3013 -0.0626 2.2878 SMD 3844900 -7.72943 -7.42285 -33.6141 -0 -0 188.662 PRESSURE: 3844900 -11138.9 363.064 204.324 363.064 -12113.5 -26.628 209.211 -40.3389 -13062.6 GPRESSURE: 3844900 1002.33 214.236 100.874 198.513 122.551 118.899 83.0074 -25.6129 -1036.54 PRESSAVG: 3844900 940.06 153.41 221.789 153.41 256 92.4993 232.307 85.3409 -1219 GPRESSAVG: 3844900 937.122 143.038 207.995 148.542 243.327 97.3864 248.446 91.3324 -1210.38 ENERGY: 3844900 6307.7716 12231.0863 4969.0175 250.5877 -113539.8131 1370.1049 0.5853 0.0000 34966.2168 -53444.4430 306.3522 -88410.6598 -53258.0393 308.0605 -12105.0277 29.4492 456769.5968 -7.6453 -9.9765 SMD 3845000 -7.68222 -7.61733 -33.3289 -0 -0 89.2454 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3845000 -10724.3 173.308 188.632 173.308 -12142.3 398.148 203.377 382.465 -12958.9 GPRESSURE: 3845000 1284.24 123.313 220.126 -53.8241 323.189 395.197 215.872 271.747 -956.182 PRESSAVG: 3845000 816.194 77.8015 174.207 77.8015 195.731 49.2466 182.592 31.5511 -1085.25 GPRESSAVG: 3845000 825.629 74.0364 186.471 86.9656 195.776 47.8988 180.136 33.1134 -1088.34 TIMING: 3845000 CPU: 1807.49, 0.0236019/step Wall: 1807.49, 0.0236019/step, 1.01619 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3845000 6309.0960 12120.1412 5007.2629 257.0349 -113434.2332 1246.5229 1.3775 0.0000 34945.9264 -53546.8714 306.1745 -88492.7978 -53360.5475 306.8633 -11941.8304 217.0821 457517.6512 -24.4417 -22.3119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 WRITING COORDINATES TO DCD FILE AT STEP 3845000 WRITING COORDINATES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART VELOCITIES SMD 3845100 -7.8721 -7.68216 -32.8428 0 0 -79.9859 PRESSURE: 3845100 -10712.1 -237.11 -85.6557 -237.11 -12348.5 -233.487 -76.9086 -242.784 -13478.4 GPRESSURE: 3845100 1052.02 -68.4398 -202.524 -206.133 168.998 -12.41 74.8612 -82.8709 -1252.56 PRESSAVG: 3845100 832.5 80.5427 166.558 80.5427 283.333 95.9501 178.991 83.2891 -1110.73 GPRESSAVG: 3845100 830.844 100.92 170.752 71.6227 284.125 100.419 184.967 73.3888 -1105.41 ENERGY: 3845100 6326.8912 12165.3555 5021.0697 253.2519 -114019.1488 1643.5643 0.8452 0.0000 35098.6017 -53509.5693 307.5121 -88608.1710 -53316.8895 306.9891 -12179.6778 -10.5131 456397.1921 1.7016 3.1873 SMD 3845200 -7.72153 -7.44053 -33.0709 0 0 -1.06103 PRESSURE: 3845200 -11307.9 -209.76 103.128 -209.76 -11855 -158.999 106.207 -169.054 -13510.8 GPRESSURE: 3845200 812.072 -267.291 129.533 -315.525 249.135 142.997 214.45 13.1367 -1246.28 PRESSAVG: 3845200 798.294 12.7214 147.844 12.7214 341.052 59.2103 153.149 49.4905 -1149.22 GPRESSAVG: 3845200 791.611 4.35163 139.916 9.77388 343.938 54.0267 138.681 58.2477 -1145.91 ENERGY: 3845200 6360.7062 12093.7189 5052.4760 252.0357 -113587.0776 1286.5253 0.2864 0.0000 35045.7459 -53495.5832 307.0490 -88541.3291 -53315.4032 307.5466 -12224.5633 -61.6913 456981.8532 -3.2905 -3.4545 SMD 3845300 -7.4968 -7.11937 -33.1471 -0 -0 25.0465 PRESSURE: 3845300 -10609.6 41.8669 141.025 41.8669 -11554.6 -169.582 145.007 -177.646 -13032 GPRESSURE: 3845300 1315.13 90.4225 101.815 15.7484 470.083 -137.3 217.414 3.83774 -1077.31 PRESSAVG: 3845300 759.47 29.9814 69.8471 29.9814 286.668 29.2133 69.8305 22.1947 -1076.35 GPRESSAVG: 3845300 767.33 28.1478 72.871 33.0186 292.536 20.8936 70.1997 15.6097 -1092.34 ENERGY: 3845300 6352.0642 12207.8807 4974.1821 251.6999 -113537.8340 1432.0579 0.4771 0.0000 34825.3521 -53494.1200 305.1181 -88319.4722 -53309.0342 307.1360 -11732.0756 235.9682 456298.1524 -10.0714 -10.8244 SMD 3845400 -7.52237 -7.283 -32.9887 0 0 -30.3197 PRESSURE: 3845400 -11166.6 29.59 -201.628 29.59 -12203.8 -20.648 -194.573 -26.9255 -13542.9 GPRESSURE: 3845400 619.451 250.047 81.6182 71.1412 206.449 -2.39095 -13.0864 262.574 -1406.79 PRESSAVG: 3845400 785.798 53.4418 97.1517 53.4418 286.549 85.1661 102.839 75.8398 -1041.61 GPRESSAVG: 3845400 780.429 65.3136 106.069 49.9246 292.1 88.2586 106.183 73.2245 -1031.72 ENERGY: 3845400 6501.5331 12189.1945 5003.2828 262.3944 -113738.9835 1380.2908 1.7104 0.0000 34923.9095 -53476.6681 305.9816 -88400.5776 -53307.5462 307.0741 -12304.4478 -193.6292 456586.9178 10.2461 13.6033 SMD 3845500 -7.44892 -7.12625 -32.9337 0 0 -49.7716 PRESSURE: 3845500 -10870.3 -216.353 227.09 -216.353 -12194.9 233.063 225.666 239.734 -12655.6 GPRESSURE: 3845500 1521.06 -172.093 230.418 -85.6569 435.47 318.421 131.702 246.61 -506.453 PRESSAVG: 3845500 907.029 93.7026 112.167 93.7026 252.902 -27.6351 114.712 -25.3686 -1184.72 GPRESSAVG: 3845500 911.701 92.2109 105.602 108.534 253.672 -18.1084 112.672 -17.2703 -1185.85 ENERGY: 3845500 6435.4156 12240.8459 5015.4359 227.7445 -113754.5072 1412.4008 0.5841 0.0000 34985.8129 -53436.2675 306.5239 -88422.0804 -53260.0392 307.5048 -11906.9268 483.3586 455045.8311 -8.2630 -6.8268 SMD 3845600 -7.6005 -7.05511 -32.9162 0 0 -56.1993 PRESSURE: 3845600 -11199.7 -166.562 210.641 -166.562 -12134.5 -114.453 226.528 -114.397 -14028.5 GPRESSURE: 3845600 1242.81 -104.389 191.274 -275.213 353.869 -63.0673 136.556 -72.3396 -1511.72 PRESSAVG: 3845600 928.402 -53.5322 221.232 -53.5322 181.228 44.7737 229.227 48.496 -1097.72 GPRESSAVG: 3845600 934.066 -58.0705 217.289 -59.2998 166.295 44.9809 231.377 44.4132 -1101.81 ENERGY: 3845600 6372.4494 12300.2888 5015.6309 257.5485 -113651.3261 1348.5886 1.5375 0.0000 34982.3555 -53372.9268 306.4936 -88355.2823 -53187.9107 308.0654 -12454.2234 28.3183 455884.7509 3.9711 -0.4838 SMD 3845700 -7.51899 -7.09589 -32.6222 0 0 -158.694 PRESSURE: 3845700 -11245.9 408.548 165.396 408.548 -12401.4 -182.935 176.037 -186.694 -14255.7 GPRESSURE: 3845700 593.013 33.953 85.6437 357.242 -26.0041 13.4923 103.156 17.3626 -1652.5 PRESSAVG: 3845700 984.917 5.70367 172.358 5.70367 196.248 32.4658 183.931 30.1104 -1260.57 GPRESSAVG: 3845700 978.656 -8.20596 172.183 7.58663 197.375 18.2461 184.493 27.3198 -1256.52 ENERGY: 3845700 6378.9785 12260.8812 5022.7980 238.0908 -113466.0381 1098.4557 0.8247 0.0000 35027.6007 -53438.4085 306.8901 -88466.0092 -53257.8071 308.3017 -12634.3305 -361.8313 455947.4963 -26.4672 -26.8296 SMD 3845800 -7.45051 -6.56115 -32.9388 0 0 -49.0691 PRESSURE: 3845800 -10814 194.592 515.839 194.592 -11885.8 -40.4814 523.262 -49.8915 -13560.7 GPRESSURE: 3845800 1249.94 155.931 221.516 129.972 436.686 158.375 178.484 -2.86746 -1136.72 PRESSAVG: 3845800 1026.64 121.462 159.586 121.462 264.722 -26.1352 168.566 -32.2331 -1197.99 GPRESSAVG: 3845800 1021.46 129.155 166.406 118.423 274.889 -13.7048 163.855 -28.5368 -1196.22 ENERGY: 3845800 6331.9909 12164.8206 5000.8924 243.3064 -113639.0931 1415.4294 0.5945 0.0000 35125.5887 -53356.4702 307.7486 -88482.0588 -53164.1109 307.7089 -12086.8384 183.3013 456433.9969 31.1241 33.3762 SMD 3845900 -7.19227 -6.34404 -33.2003 -0 -0 41.4498 PRESSURE: 3845900 -11394.6 -118.634 619.145 -118.634 -11947.6 89.3343 623.173 81.6102 -13689 GPRESSURE: 3845900 949.938 -125.825 494.46 -131.299 133.402 145.825 531.421 76.3302 -1192.82 PRESSAVG: 3845900 929.823 -9.77723 238.874 -9.77723 298.443 33.4516 244.144 24.574 -1217.51 GPRESSAVG: 3845900 936.412 -4.75966 237.399 -8.24463 284.94 40.5252 243.449 20.5931 -1219.89 ENERGY: 3845900 6373.7717 12155.8755 5056.8099 259.4248 -113717.7871 1376.2835 0.8446 0.0000 35226.2046 -53268.5725 308.6301 -88494.7772 -53079.5664 308.1312 -12343.7533 -36.4923 456065.0791 3.5847 0.4889 SMD 3846000 -7.18631 -6.56194 -33.1344 -0 -0 18.2117 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3846000 -10983 93.5725 410.026 93.5725 -11261.9 100.816 419.769 96.2381 -13295.2 GPRESSURE: 3846000 1141.6 -59.7539 233.031 171.455 710.027 215.519 247.584 -74.9445 -955.647 PRESSAVG: 3846000 916.253 8.07321 133.456 8.07321 317.652 105.686 140.976 102.518 -1210.84 GPRESSAVG: 3846000 913.964 -1.7498 129.172 -1.87932 320.007 90.2869 153.112 116.854 -1208.98 TIMING: 3846000 CPU: 1830.97, 0.0234765/step Wall: 1830.97, 0.0234765/step, 1.00427 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3846000 6324.2394 12123.3125 5030.7763 262.9088 -113747.7693 1472.4012 1.1889 0.0000 35251.9879 -53280.9543 308.8560 -88532.9423 -53102.7672 308.5865 -11846.6960 298.6612 455436.4592 7.6895 8.3296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3846000 WRITING COORDINATES TO DCD FILE AT STEP 3846000 WRITING COORDINATES TO RESTART FILE AT STEP 3846000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3846000 FINISHED WRITING RESTART VELOCITIES SMD 3846100 -7.14386 -6.43856 -33.2303 -0 -0 51.1877 PRESSURE: 3846100 -11000.6 -24.3117 323.658 -24.3117 -12098.1 251.568 336.646 251.762 -13231.3 GPRESSURE: 3846100 593.748 57.6856 377.712 -24.4619 164.036 119.408 213.595 124.376 -1092.82 PRESSAVG: 3846100 931.089 -63.249 148.667 -63.249 228.726 21.2941 161.964 17.801 -1208.67 GPRESSAVG: 3846100 927.55 -62.4096 158.536 -49.9825 245.412 31.715 145.898 13.8174 -1216.6 ENERGY: 3846100 6388.7677 12252.5647 5020.9498 258.1972 -113217.8506 1182.8784 1.3379 0.0000 34913.0672 -53200.0877 305.8866 -88113.1548 -53024.9481 308.6243 -12109.9917 -111.6777 457107.9944 -16.2842 -14.5469 SMD 3846200 -7.47974 -7.12894 -32.7505 0 0 -115.84 PRESSURE: 3846200 -11087.4 202.24 -56.6108 202.24 -12328 35.9106 -39.6291 38.8027 -13411.7 GPRESSURE: 3846200 934.165 200.856 237.727 77.1785 -19.3176 152.14 122.364 185.15 -1154.71 PRESSAVG: 3846200 838.231 26.0472 99.1044 26.0472 416.057 99.3597 112.179 103.417 -1248.3 GPRESSAVG: 3846200 842.529 32.4469 96.0682 17.5992 402.219 104.997 119.836 97.4395 -1239.59 ENERGY: 3846200 6307.3086 12186.9565 5034.3216 241.6386 -113175.2007 1096.3039 2.0770 0.0000 35172.7234 -53133.8710 308.1615 -88306.5944 -52955.1302 308.4168 -12275.6966 -79.9527 457510.3299 1.9950 1.7182 SMD 3846300 -7.70149 -7.84335 -32.9108 0 0 -60.5105 PRESSURE: 3846300 -11302.3 -295.206 23.4088 -295.206 -11852.7 252.17 42.266 248.131 -13618.2 GPRESSURE: 3846300 903.213 8.2301 -115.177 -5.23693 748.199 268.801 167.757 318.892 -1176.99 PRESSAVG: 3846300 786.033 17.7949 233.934 17.7949 422.58 78.3163 253.131 77.7827 -1257.95 GPRESSAVG: 3846300 780.846 31.2242 229.235 10.5588 429.285 66.269 255.455 89.0879 -1263.82 ENERGY: 3846300 6423.0172 12280.4975 5000.7323 257.6610 -113776.0978 1300.7388 2.7314 0.0000 35301.7897 -53208.9298 309.2923 -88510.7195 -53020.5504 309.1858 -12257.7081 158.1401 454887.8517 -16.4448 -17.8968 SMD 3846400 -7.80622 -7.57505 -33.1903 -0 -0 36.2384 PRESSURE: 3846400 -12143.7 -40.5462 -171.017 -40.5462 -12210.4 -133.627 -160.397 -150.645 -14071 GPRESSURE: 3846400 137.336 -56.2541 -372.816 -67.5126 -38.2216 -172.255 -172.619 -7.89748 -1920.93 PRESSAVG: 3846400 858.361 47.9697 19.1881 47.9697 438.726 6.32378 33.9629 -3.02308 -1275.71 GPRESSAVG: 3846400 858.288 34.9433 14.9283 59.899 431.101 10.1539 28.3572 -12.4905 -1270.34 ENERGY: 3846400 6406.5278 12220.9828 5054.8344 252.1717 -113309.7431 899.2109 2.0407 0.0000 35185.9110 -53288.0638 308.2771 -88473.9748 -53105.5016 309.1569 -12808.3883 -607.2718 455532.5228 7.1247 6.3494 SMD 3846500 -7.71583 -7.3341 -33.6943 -0 -0 210.968 PRESSURE: 3846500 -11366.4 -296.845 -31.2343 -296.845 -12004.9 -394.659 -17.7211 -407.352 -13472.5 GPRESSURE: 3846500 565.725 -76.3107 -57.9467 -233.899 262.147 -186.252 161.901 -143.922 -1380.27 PRESSAVG: 3846500 723.599 40.9812 205.416 40.9812 295.352 11.366 219.022 -5.10981 -1047.11 GPRESSAVG: 3846500 729.885 42.1513 213.578 40.3778 298.588 6.61373 222.384 -15.5548 -1058.79 ENERGY: 3846500 6410.7046 12175.0843 4996.1727 261.9350 -113166.3531 984.7812 2.1674 0.0000 35008.3337 -53327.1743 306.7212 -88335.5080 -53141.3152 307.8406 -12281.2775 -184.1329 456526.8622 -9.3866 -10.1057 SMD 3846600 -8.16114 -7.3341 -33.5169 -0 -0 149.007 PRESSURE: 3846600 -11048.5 -94.5111 -9.96164 -94.5111 -11776.1 -318.541 3.63534 -324.94 -13258.2 GPRESSURE: 3846600 975.806 -40.2366 30.5847 101.468 387.016 -77.3232 56.9685 -128.044 -1105.94 PRESSAVG: 3846600 800.547 3.62281 194.743 3.62281 360.732 30.5915 208.684 20.8891 -1064.93 GPRESSAVG: 3846600 788.912 5.3591 190.802 -2.70248 359.805 32.222 211.638 25.9188 -1056.78 ENERGY: 3846600 6248.2080 12298.8325 4983.8993 251.7832 -113415.9787 1169.6502 1.7134 0.0000 35133.3911 -53328.5009 307.8169 -88461.8920 -53137.5215 308.1173 -12027.5963 85.6262 456145.0302 32.1166 30.6454 SMD 3846700 -7.85113 -7.2598 -34.0805 -0 -0 344.426 PRESSURE: 3846700 -11321 -209.153 62.2078 -209.153 -12097.1 0.547719 82.2324 -0.416368 -13462.2 GPRESSURE: 3846700 753.197 110.169 207.079 6.02663 91.4482 54.0422 120.9 199.896 -1502.79 PRESSAVG: 3846700 718.361 31.8374 133.499 31.8374 311.268 -61.55 148.789 -67.3335 -1086.06 GPRESSAVG: 3846700 727.109 29.3047 144.532 32.2592 312.371 -66.5622 134.836 -64.285 -1087.89 ENERGY: 3846700 6419.0823 12272.4454 5036.9508 252.2001 -113729.9077 1298.3917 1.8955 0.0000 35074.5574 -53374.3845 307.3015 -88448.9419 -53194.3809 307.7786 -12293.4077 -219.3812 455611.5063 -18.8104 -16.1371 SMD 3846800 -7.81026 -7.11751 -34.1174 -0 -0 356.927 PRESSURE: 3846800 -10817.7 -202.962 176.575 -202.962 -11728 238.069 191.684 226.583 -13514.7 GPRESSURE: 3846800 1123.19 -125.871 143.618 250.563 420.481 266.288 89.8575 183.27 -1120.16 PRESSAVG: 3846800 858.781 -25.8779 199.007 -25.8779 280.726 17.4227 219.154 10.6286 -1119.51 GPRESSAVG: 3846800 859.637 -17.6849 187.634 -25.7696 281.346 32.7316 235.223 13.9331 -1118.82 ENERGY: 3846800 6400.2691 12128.0365 5067.2786 259.5380 -113498.6255 1301.5056 1.5670 0.0000 35067.4153 -53273.0156 307.2389 -88340.4309 -53089.3762 307.8002 -12020.1297 141.1720 454904.7007 6.6642 7.3862 SMD 3846900 -7.93989 -6.75652 -33.7061 -0 -0 213.676 PRESSURE: 3846900 -11390.9 -155.164 110.549 -155.164 -12175 111.043 124.65 93.4325 -13170.1 GPRESSURE: 3846900 722.093 -41.3191 196.768 -214.345 161.312 288.076 67.5106 33.2336 -927.192 PRESSAVG: 3846900 820.921 2.11201 188.133 2.11201 303.642 0.720024 202.264 -13.769 -1082.64 GPRESSAVG: 3846900 824.216 -8.55583 186.673 3.12871 305.288 -16.621 202.564 -16.5817 -1086.12 ENERGY: 3846900 6312.0723 12250.6755 5025.0933 268.5103 -113385.4978 1212.9465 2.3693 0.0000 35045.2534 -53268.5772 307.0447 -88313.8306 -53079.2674 307.9967 -12245.3226 -14.5957 455318.5280 13.9754 14.4595 SMD 3847000 -8.1873 -6.57659 -33.6836 -0 -0 205.506 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3847000 -10880.5 113.154 7.7291 113.154 -12193.8 27.9339 16.4982 10.5697 -13305.9 GPRESSURE: 3847000 1410.09 -28.6663 15.5121 166.563 432.387 -2.14704 -55.5217 111.092 -829.022 PRESSAVG: 3847000 866.516 2.22028 190.279 2.22028 238.499 96.8954 204.09 81.0711 -1109.92 GPRESSAVG: 3847000 857.906 1.21187 189.552 3.10029 239.355 94.7971 208.84 84.7266 -1102.73 TIMING: 3847000 CPU: 1854.48, 0.0235141/step Wall: 1854.48, 0.0235141/step, 0.99935 hours remaining, 174.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3847000 6388.1826 12040.4468 4979.1180 269.0949 -113327.9775 1335.3200 2.6046 0.0000 35023.0315 -53290.1792 306.8500 -88313.2106 -53110.5594 307.5616 -12126.7412 337.8194 454997.1633 -1.6359 -1.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3847000 WRITING COORDINATES TO DCD FILE AT STEP 3847000 WRITING COORDINATES TO RESTART FILE AT STEP 3847000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3847000 FINISHED WRITING RESTART VELOCITIES SMD 3847100 -8.26474 -6.54278 -33.5108 -0 -0 145.127 PRESSURE: 3847100 -11720 -118.516 220.067 -118.516 -11784.4 -178.546 234.311 -194.809 -13243.3 GPRESSURE: 3847100 605.442 44.442 214.312 126.133 512.508 -300.656 117.015 -384.829 -1260.34 PRESSAVG: 3847100 912.715 -17.8967 172.05 -17.8967 169.651 88.4657 184.188 71.3409 -1109.92 GPRESSAVG: 3847100 908.93 -8.68651 175.466 -11.9837 171.668 94.3093 177.681 64.989 -1112.1 ENERGY: 3847100 6384.2824 12211.5693 4950.1385 241.1623 -113059.1040 1124.6422 2.1537 0.0000 34847.5356 -53297.6198 305.3124 -88145.1554 -53116.2183 307.1615 -12249.2507 -47.4632 456345.8410 -9.1834 -10.4997 SMD 3847200 -8.12265 -6.66205 -33.1127 -0 -0 6.48319 PRESSURE: 3847200 -11253.5 -269.108 378.285 -269.108 -12518.2 201.499 399.317 185.609 -12925 GPRESSURE: 3847200 701.471 -267.722 332.447 40.9036 75.9786 232.173 -78.3972 60.8022 -915.922 PRESSAVG: 3847200 940.191 -73.6717 141.719 -73.6717 255.591 90.1873 157.514 73.1105 -1122.66 GPRESSAVG: 3847200 942.053 -76.9982 139.167 -72.3742 245.019 90.8236 151.893 73.4679 -1122.62 ENERGY: 3847200 6272.4979 12106.8915 4991.8847 254.0213 -113408.3787 1226.9663 3.8410 0.0000 35304.3281 -53247.9481 309.3146 -88552.2762 -53060.5868 307.8082 -12232.2511 -46.1575 455198.6123 24.3757 21.4825 SMD 3847300 -7.91232 -6.65993 -33.6445 -0 -0 190.878 PRESSURE: 3847300 -10999.6 -137.696 219.849 -137.696 -12604.7 121.722 231.431 115.824 -13207.9 GPRESSURE: 3847300 906.315 -94.3019 197.058 -19.9887 -46.3484 121.379 183.888 22.4516 -1275.78 PRESSAVG: 3847300 879.467 -202.762 78.6595 -202.762 146.906 44.7802 96.6254 31.4146 -1055.08 GPRESSAVG: 3847300 877.839 -207.754 82.2211 -211.143 147.688 43.2916 88.2786 32.0538 -1059.29 ENERGY: 3847300 6347.0710 12278.8283 4989.5443 236.8018 -113393.0703 1126.3493 2.4558 0.0000 35030.4314 -53381.5885 306.9149 -88412.0199 -53193.8687 307.5657 -12270.7509 -138.6051 454956.9591 -9.5674 -11.2535 SMD 3847400 -8.0339 -6.92428 -33.6867 -0 -0 205.203 PRESSURE: 3847400 -11307.8 -102.236 45.7696 -102.236 -12051.8 13.6505 54.8508 5.62122 -13212.3 GPRESSURE: 3847400 911.05 -36.0999 -5.03074 31.425 170.241 -32.5048 119.877 -183.488 -999.812 PRESSAVG: 3847400 912.039 -116.569 67.2645 -116.569 217.385 31.4719 76.8457 25.1614 -1045.84 GPRESSAVG: 3847400 912.893 -128.81 73.9086 -112.916 212.725 31.1756 92.1847 29.0415 -1036.86 ENERGY: 3847400 6274.9701 12191.1372 5070.4929 254.5616 -113115.8178 1016.9245 1.9719 0.0000 35009.6257 -53296.1339 306.7326 -88305.7596 -53107.4959 307.8461 -12190.6212 27.1596 455866.8906 27.8601 29.5856 SMD 3847500 -7.75804 -7.23623 -33.4626 -0 -0 127.007 PRESSURE: 3847500 -11682.6 -116.724 317.75 -116.724 -12035.4 60.1741 331.93 55.8963 -13668.2 GPRESSURE: 3847500 703.017 -165.164 216.506 -101.894 -128.691 29.5049 229.303 60.6677 -1557.65 PRESSAVG: 3847500 898.18 -181.596 133.77 -181.596 194.751 78.9519 147.853 69.0929 -1069.72 GPRESSAVG: 3847500 903.425 -172.369 127.567 -174.576 195.383 82.8091 133.355 63.6341 -1074.92 ENERGY: 3847500 6444.2036 12045.2321 5048.2873 245.6883 -113427.6402 1149.7255 1.7054 0.0000 35255.0556 -53237.7425 308.8829 -88492.7980 -53055.7886 307.5542 -12462.1027 -327.7735 456939.2980 7.7358 7.9614 SMD 3847600 -8.04295 -7.41277 -33.3592 -0 -0 90.7374 PRESSURE: 3847600 -11010.6 98.6775 -190.299 98.6775 -12198.9 262.342 -170.215 252.304 -13736 GPRESSURE: 3847600 763.112 -235.936 -44.63 88.3235 -120.256 144.767 -128.062 168.335 -1774.68 PRESSAVG: 3847600 889.804 -94.757 160.09 -94.757 305.01 17.2907 177.273 8.55938 -1077.98 GPRESSAVG: 3847600 890.386 -93.4449 159.959 -104.423 308.549 9.93382 187.518 17.6817 -1084.42 ENERGY: 3847600 6256.1327 12122.8866 5045.3611 253.9539 -113204.6085 1100.8160 2.3908 0.0000 35126.8797 -53296.1876 307.7599 -88423.0673 -53111.0461 308.4873 -12315.1395 -377.2740 458090.1993 38.9459 38.1727 SMD 3847700 -8.28214 -7.27215 -33.3125 -0 -0 74.1516 PRESSURE: 3847700 -11173.9 -25.143 370.03 -25.143 -11940.4 373.646 389.498 366.363 -13539.6 GPRESSURE: 3847700 571.538 -150.459 244.482 -307.972 165.056 427.975 301.417 313.05 -1305.89 PRESSAVG: 3847700 902.061 -69.4135 136.615 -69.4135 285.647 85.4559 157.805 75.6727 -1263.59 GPRESSAVG: 3847700 892.785 -64.9241 129.184 -81.1803 301.69 78.1996 160.159 72.7069 -1259.2 ENERGY: 3847700 6406.7108 12243.4554 5010.4101 240.1784 -113367.0532 1207.5885 2.7451 0.0000 35009.2564 -53246.7085 306.7293 -88255.9648 -53064.5842 308.4705 -12217.9801 -189.7668 456981.9520 -25.2927 -21.5766 SMD 3847800 -7.95562 -6.92633 -33.7982 -0 -0 242.562 PRESSURE: 3847800 -11386.9 50.105 488.437 50.105 -11789.7 -280.257 507.576 -288.211 -13310.4 GPRESSURE: 3847800 677.07 -121.241 307.821 -89.3008 317.678 -266.572 257.822 -18.6037 -898.52 PRESSAVG: 3847800 873.515 -99.5834 167.744 -99.5834 252.966 77.6936 187.78 72.5428 -1130.63 GPRESSAVG: 3847800 883.965 -106.043 171.851 -93.5682 242.164 94.7527 182.694 69.0089 -1127.64 ENERGY: 3847800 6377.4016 12292.0770 5023.6654 239.9680 -113626.4210 1390.0375 2.1797 0.0000 35119.4154 -53181.6764 307.6945 -88301.0918 -52999.7409 308.0247 -12162.3389 32.0759 456666.0697 -1.3825 -0.5049 SMD 3847900 -7.79456 -6.77129 -34.0166 -0 -0 318.079 PRESSURE: 3847900 -11112.1 -87.8219 126.736 -87.8219 -11546.9 -344.309 147.2 -350.326 -13518.1 GPRESSURE: 3847900 1009.45 -143.317 125.687 -128.523 679.515 -384.322 72.9487 -62.1041 -1146.46 PRESSAVG: 3847900 823.543 -71.4772 110.499 -71.4772 423.27 21.8417 131.079 18.522 -1197.71 GPRESSAVG: 3847900 829.875 -66.3375 107.786 -62.1432 417.394 25.42 125.683 31.3908 -1202.02 ENERGY: 3847900 6357.7569 12238.2492 5025.8823 251.8222 -113860.9323 1549.6520 2.3112 0.0000 35224.2862 -53210.9722 308.6133 -88435.2584 -53027.7137 308.8074 -12059.0422 180.8321 455987.5882 16.3673 15.0823 SMD 3848000 -7.65393 -7.18584 -33.7959 -0 -0 241.063 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3848000 -10752.1 -145.25 236.936 -145.25 -11925.8 64.8133 252.553 59.8285 -13517.9 GPRESSURE: 3848000 1235.17 -79.0833 247.676 -47.2363 371.423 83.7775 231.112 -15.1408 -1183.92 PRESSAVG: 3848000 798.768 -73.063 168.689 -73.063 339.931 -23.5843 186.678 -29.1401 -1127.37 GPRESSAVG: 3848000 791.357 -70.4106 175.603 -79.4126 339.969 -30.6997 185.649 -41.0545 -1123.77 TIMING: 3848000 CPU: 1878.06, 0.0235817/step Wall: 1878.06, 0.0235817/step, 0.995674 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3848000 6301.5079 12212.6760 5020.9694 259.7403 -113430.5769 1226.1342 1.1760 0.0000 35190.4748 -53217.8983 308.3171 -88408.3731 -53029.9161 309.1277 -12065.2791 140.8902 456593.2924 3.7759 2.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3848000 WRITING COORDINATES TO DCD FILE AT STEP 3848000 WRITING COORDINATES TO RESTART FILE AT STEP 3848000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3848000 FINISHED WRITING RESTART VELOCITIES SMD 3848100 -8.34391 -7.63698 -33.4824 -0 -0 131.785 PRESSURE: 3848100 -11410 -119.361 437.702 -119.361 -11387.9 203.985 449.76 195.747 -13193.9 GPRESSURE: 3848100 872.01 -146.517 422.835 -137.928 667.224 65.5869 546.549 -6.23978 -1024.59 PRESSAVG: 3848100 870.707 -101.861 111.275 -101.861 261.938 95.7271 125.916 86.6131 -1149.76 GPRESSAVG: 3848100 871.192 -111.027 106.244 -85.435 260.776 93.4995 136.168 98.3674 -1152.38 ENERGY: 3848100 6389.6510 12219.5790 5060.9762 229.1926 -113472.3139 1238.1151 1.0986 0.0000 35032.5042 -53301.1971 306.9330 -88333.7013 -53125.8099 308.4046 -11997.2838 171.5495 455805.8130 -5.7035 -6.8035 SMD 3848200 -8.11397 -7.97083 -33.5905 -0 -0 169.021 PRESSURE: 3848200 -10817.2 -89.6219 390.175 -89.6219 -11617.2 77.0111 404.634 73.7118 -13481.9 GPRESSURE: 3848200 1224.38 270.785 290.04 221.598 300.388 72.7187 298.56 154.636 -1128.18 PRESSAVG: 3848200 834.003 -50.5392 166.226 -50.5392 294.25 38.9673 176.213 33.8871 -1129.48 GPRESSAVG: 3848200 836.318 -54.0874 161.484 -59.6262 301.491 38.6737 174.931 28.9408 -1129.03 ENERGY: 3848200 6320.4772 12250.3172 4956.9576 240.8868 -113775.3920 1339.1503 1.3763 0.0000 35383.2475 -53282.9792 310.0060 -88666.2266 -53097.9803 308.4890 -11972.0721 132.1957 455595.1910 -0.4075 2.9277 LDB: ============= START OF LOAD BALANCING ============== 1890.98 LDB: ============== END OF LOAD BALANCING =============== 1890.98 SMD 3848300 -7.81994 -7.58284 -33.7363 -0 -0 219.296 PRESSURE: 3848300 -11862.2 64.8584 15.3834 64.8584 -12373.1 67.5473 29.2425 75.3128 -13645.3 GPRESSURE: 3848300 241.646 111.964 -44.3093 139.736 -249.91 212.358 98.1113 201.876 -1523.06 PRESSAVG: 3848300 872.412 94.3023 118.595 94.3023 267.947 38.2703 135.945 39.5391 -1207.31 GPRESSAVG: 3848300 862.166 95.9439 121.073 95.7353 270.938 33.8995 130.319 47.8499 -1208.82 ENERGY: 3848300 6322.7625 12223.2083 4990.8307 262.7978 -113406.6219 1169.4437 1.8182 0.0000 35112.0292 -53323.7315 307.6298 -88435.7607 -53136.0769 308.3129 -12626.8752 -510.4410 456433.2869 -22.3181 -25.2386 LDB: ============= START OF LOAD BALANCING ============== 1893.34 LDB: TIME 1893.34 LOAD: AVG 1.62528 MAX 1.69516 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33778 LDB: TIME 1893.34 LOAD: AVG 1.62528 MAX 1.69516 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33778 LDB: ============== END OF LOAD BALANCING =============== 1893.34 SMD 3848400 -7.82209 -7.5785 -32.9095 0 0 -68.2695 PRESSURE: 3848400 -11071.8 -129.174 181.661 -129.174 -11758.3 130.642 198.834 135.019 -13002 GPRESSURE: 3848400 1163.89 -14.1495 84.8487 -47.1988 702.852 196.571 57.3848 107.802 -840.593 PRESSAVG: 3848400 869.68 -68.1833 120.046 -68.1833 279.38 -5.55099 135.827 -3.61751 -1170.77 GPRESSAVG: 3848400 883.99 -59.0946 127.309 -78.4263 283.389 10.3889 150.529 -15.9158 -1171.56 ENERGY: 3848400 6358.7743 12136.5240 5010.1702 243.1216 -113696.9626 1340.9306 2.3998 0.0000 35284.6236 -53320.4185 309.1419 -88605.0421 -53133.0170 309.1647 -11943.9972 342.0505 454333.1677 -7.2376 -1.3926 SMD 3848500 -7.92065 -7.55951 -32.7246 0 0 -132.851 PRESSURE: 3848500 -10593.9 -364.523 193.312 -364.523 -12072.6 29.4118 208.177 27.1094 -13686.1 GPRESSURE: 3848500 1278.11 -175.48 87.6611 -86.7157 495.366 117.742 -88.1911 -1.46787 -1215.25 PRESSAVG: 3848500 900.787 37.1886 124.07 37.1886 391.729 -12.0674 139.051 -9.43153 -1267.58 GPRESSAVG: 3848500 889.785 41.6496 127.784 36.2489 386.755 -23.3632 128.531 -6.19836 -1255.53 ENERGY: 3848500 6382.9741 12210.3545 5042.0142 241.8551 -113795.0591 1388.3836 1.5905 0.0000 35149.4172 -53378.4699 307.9573 -88527.8871 -53195.8259 308.4808 -12117.5225 186.0782 454047.5441 8.3104 7.0024 SMD 3848600 -7.93145 -7.87989 -32.9654 0 0 -49.5307 PRESSURE: 3848600 -11163.7 -118.613 83.6412 -118.613 -12326.1 -49.9134 103.121 -48.2429 -13990 GPRESSURE: 3848600 429.967 163.958 63.3159 95.4058 50.5981 13.7416 -135.839 -143.18 -1744.57 PRESSAVG: 3848600 884.861 -92.7048 39.2058 -92.7048 324.983 91.2372 57.2996 87.2441 -1240.71 GPRESSAVG: 3848600 883.164 -118.885 36.6846 -75.8954 323.25 90.2949 56.8824 85.5831 -1247.38 ENERGY: 3848600 6330.1870 12140.8732 5001.5928 258.8644 -113331.9974 997.8404 2.3177 0.0000 35201.5170 -53398.8049 308.4138 -88600.3219 -53209.6088 308.4910 -12493.2853 -421.3334 455641.4024 -10.2876 -13.6559 SMD 3848700 -8.25426 -7.36057 -32.9977 0 0 -38.6572 PRESSURE: 3848700 -11033.9 34.7507 -92.5888 34.7507 -11584.5 89.1275 -78.8678 84.7087 -12806 GPRESSURE: 3848700 873.339 176.513 -61.4493 243.121 688.529 -48.1352 16.0175 -40.1295 -998.687 PRESSAVG: 3848700 912.259 -26.021 14.9768 -26.021 332.224 96.6962 33.1545 97.0548 -1196.62 GPRESSAVG: 3848700 919.659 -3.1644 15.7594 -38.1868 338.089 88.3198 45.1846 103.27 -1196.61 ENERGY: 3848700 6397.8906 12174.8584 5034.4355 238.0965 -113596.6667 1330.9890 0.9661 0.0000 34946.0910 -53473.3398 306.1759 -88419.4308 -53292.8751 308.6579 -11808.1238 187.7270 455341.8383 15.9560 20.3796 SMD 3848800 -8.42071 -7.08335 -32.9321 0 0 -61.8089 PRESSURE: 3848800 -11777.8 -561.452 79.4568 -561.452 -12485.7 199.923 89.2886 191.217 -13900.6 GPRESSURE: 3848800 411.093 -166.397 276.323 -398.662 -34.1547 176.59 41.5402 198.26 -1665.74 PRESSAVG: 3848800 811.321 -102.621 54.7379 -102.621 348.496 77.6035 64.7714 70.4018 -1279.23 GPRESSAVG: 3848800 814.692 -110.802 56.1901 -101.63 343.302 91.686 62.964 66.6302 -1275.7 ENERGY: 3848800 6405.2792 12161.0606 4961.4435 253.0563 -113789.9106 1239.7619 1.6100 0.0000 35184.4237 -53583.2754 308.2640 -88767.6992 -53393.2215 308.0062 -12721.3629 -429.6004 455361.3313 -39.8038 -39.2337 SMD 3848900 -7.76241 -6.94926 -32.8359 0 0 -95.5532 PRESSURE: 3848900 -11802.3 79.8641 208.933 79.8641 -12428.4 -62.6855 213.486 -77.3321 -13247 GPRESSURE: 3848900 764.692 263.246 260.14 14.5126 272.047 -57.6627 103.585 -232.214 -1052.33 PRESSAVG: 3848900 826.213 -167.592 96.41 -167.592 332.956 119.713 104.715 104.914 -1097.6 GPRESSAVG: 3848900 827.288 -166.993 100.553 -162.004 330.933 110.134 96.7512 104.305 -1104.29 ENERGY: 3848900 6421.8445 12171.5028 5005.9249 250.8165 -113598.7984 1196.4693 1.5584 0.0000 34917.6532 -53633.0288 305.9268 -88550.6820 -53456.0276 307.9721 -12492.5839 -5.1959 454770.4583 20.5218 17.9785 SMD 3849000 -7.44654 -7.49544 -33.7738 -0 -0 229.916 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3849000 -11437.9 -320.118 224.158 -320.118 -11814.4 108.465 232.658 82.199 -13239.3 GPRESSURE: 3849000 1225.74 -54.7802 149.109 -80.1573 311.904 39.7606 235.016 112.631 -660.493 PRESSAVG: 3849000 786.534 -87.2175 122.274 -87.2175 315.215 162.595 129.349 139.807 -1091.26 GPRESSAVG: 3849000 787.806 -76.0779 114.137 -98.044 311.056 165.581 128.395 130.922 -1082.74 TIMING: 3849000 CPU: 1901.62, 0.023557/step Wall: 1901.62, 0.023557/step, 0.988086 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3849000 6395.0323 12188.7884 4971.7525 226.9979 -113973.1513 1526.3732 2.4601 0.0000 35074.4131 -53587.3340 307.3002 -88661.7470 -53406.7035 307.9391 -12163.8461 292.3840 453802.7223 3.4961 5.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3849000 WRITING COORDINATES TO DCD FILE AT STEP 3849000 WRITING COORDINATES TO RESTART FILE AT STEP 3849000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3849000 FINISHED WRITING RESTART VELOCITIES SMD 3849100 -7.71598 -7.22625 -33.7971 -0 -0 237.638 PRESSURE: 3849100 -11393.8 -33.8672 172.615 -33.8672 -11885.3 366.892 181.7 343.822 -13211.1 GPRESSURE: 3849100 973.294 -88.5689 -87.6123 -67.4285 369.602 193.327 -87.3982 323.513 -1013.69 PRESSAVG: 3849100 842.035 -76.5766 247.549 -76.5766 251.303 188.936 257.414 167.074 -1104.26 GPRESSAVG: 3849100 841.525 -79.0761 234.679 -78.8772 253.621 193.941 258.652 176.421 -1116.56 ENERGY: 3849100 6293.0766 12250.9787 5030.1974 246.5033 -113730.2537 1285.2141 1.7174 0.0000 35065.9100 -53556.6561 307.2257 -88622.5661 -53373.8917 308.0604 -12163.4138 109.7361 454418.9450 -3.6406 -7.1363 SMD 3849200 -8.40085 -7.38391 -32.9415 0 0 -59.9398 PRESSURE: 3849200 -11791.4 311.424 192.784 311.424 -11564.5 76.0704 200.538 49.8828 -13170 GPRESSURE: 3849200 896.633 249.57 -7.45249 226.122 609.381 -114.563 30.5495 134.674 -957.911 PRESSAVG: 3849200 796.126 -12.5771 144.84 -12.5771 422.793 138.546 153.503 112.791 -1133.47 GPRESSAVG: 3849200 795.761 -21.8617 161.339 -18.4179 422.693 132.88 159.355 108.73 -1125.74 ENERGY: 3849200 6316.4994 12253.3503 4982.6685 245.5631 -113853.0966 1339.6525 1.7412 0.0000 35161.9810 -53551.6407 308.0674 -88713.6217 -53362.3544 307.6837 -12175.2744 182.7009 454583.1627 28.4836 30.9058 SMD 3849300 -8.885 -7.37501 -32.9765 0 0 -48.1259 PRESSURE: 3849300 -11883.5 180.485 390.973 180.485 -12288.4 420.643 405.765 406.072 -13851.6 GPRESSURE: 3849300 368.492 -3.25424 255.716 122.139 -161.062 232.88 360.247 366.257 -1800.12 PRESSAVG: 3849300 673.898 52.5143 210.391 52.5143 398.682 101.305 221.394 78.6459 -1014.59 GPRESSAVG: 3849300 661.386 58.8883 208.532 57.8388 405.774 98.8609 215.874 84.415 -1014.41 ENERGY: 3849300 6433.0954 12258.2986 4997.6899 239.4575 -113308.1425 1015.6315 1.3736 0.0000 34853.5836 -53509.0123 305.3654 -88362.5959 -53322.5687 307.9010 -12674.5112 -530.8969 456557.0562 19.3299 17.5845 SMD 3849400 -9.25256 -7.27754 -32.8661 0 0 -86.7968 PRESSURE: 3849400 -11832 284.139 309.854 284.139 -11192.8 366.554 327.136 347.254 -13192.4 GPRESSURE: 3849400 766.359 103.33 276.905 37.8936 696.287 127.939 248.206 175.903 -1208.98 PRESSAVG: 3849400 655.73 -33.0306 199.959 -33.0306 348.011 87.9291 214.636 72.892 -980.768 GPRESSAVG: 3849400 661.825 -37.6359 189.751 -18.5504 337.354 90.5437 219.689 77.5053 -975.448 ENERGY: 3849400 6370.7833 12146.4271 5030.9773 255.3599 -113431.9487 1080.7760 1.9415 0.0000 35100.3573 -53445.3263 307.5275 -88545.6836 -53269.2960 307.7959 -12072.4275 84.5563 454740.3921 7.6576 7.9104 SMD 3849500 -8.97261 -7.18983 -32.9232 0 0 -67.3177 PRESSURE: 3849500 -11768.4 -88.6162 161.049 -88.6162 -11623.3 232.21 171.724 211.446 -12978 GPRESSURE: 3849500 629.686 27.5895 143.985 -17.6602 434.93 66.8554 114.754 -7.71905 -1085.24 PRESSAVG: 3849500 676.895 22.8389 153.894 22.8389 525.007 122.237 166.456 102.307 -1182.64 GPRESSAVG: 3849500 681.354 24.4361 154.425 8.53235 530.923 127.72 171.84 86.2134 -1191.11 ENERGY: 3849500 6313.8667 12154.5196 5018.9089 270.1972 -113403.7520 1080.4255 1.9635 0.0000 35135.2162 -53428.6545 307.8329 -88563.8706 -53242.2360 307.7402 -12123.2270 -6.8729 455562.6671 6.4211 7.0538 SMD 3849600 -8.88302 -7.26815 -33.1437 -0 -0 8.93188 PRESSURE: 3849600 -11417.7 -284.15 178.514 -284.15 -11632.2 258.351 195.126 246.022 -13612.7 GPRESSURE: 3849600 927.753 -205.432 145.95 -130.337 494.381 79.2324 96.8451 80.6991 -1072.51 PRESSAVG: 3849600 727.412 -53.0665 126.874 -53.0665 407.707 69.5278 139.816 53.1389 -1127.34 GPRESSAVG: 3849600 714.62 -56.955 135.771 -54.8693 410.802 70.6361 132.224 65.7412 -1114.05 ENERGY: 3849600 6398.6485 12165.2027 5003.8954 245.7033 -113348.0834 1046.7841 2.2342 0.0000 35022.4751 -53463.1401 306.8451 -88485.6152 -53279.5650 307.1776 -12220.8409 116.5406 454046.6755 2.5941 3.7912 SMD 3849700 -9.16256 -7.25263 -33.3976 -0 -0 96.7925 PRESSURE: 3849700 -11706.6 -317.844 208.745 -317.844 -11635.5 443.994 226.14 426.034 -13474.1 GPRESSURE: 3849700 908.946 -175.685 215.614 -265.495 776.526 292.016 -13.8319 218.871 -1159.12 PRESSAVG: 3849700 769.42 -64.7344 93.2837 -64.7344 417.939 177.015 110.608 162.269 -1148.34 GPRESSAVG: 3849700 775.053 -51.7677 92.4395 -49.4366 422.386 167.03 114.705 173.798 -1151.85 ENERGY: 3849700 6392.8048 12307.3564 5063.5009 251.5508 -113481.8620 1109.0102 2.6060 0.0000 34852.5159 -53502.5170 305.3561 -88355.0329 -53320.1356 307.9872 -12272.0928 175.4512 455041.2133 13.0058 15.1975 SMD 3849800 -9.40329 -6.86545 -33.4463 -0 -0 113.37 PRESSURE: 3849800 -11955.1 -125.165 66.2423 -125.165 -12074.1 291.092 71.735 271.034 -12891.5 GPRESSURE: 3849800 450.65 -156.742 88.5598 -279.145 543.038 140.725 55.1005 220.192 -842.915 PRESSAVG: 3849800 626.001 -87.1989 116.156 -87.1989 389.519 99.2398 128.225 81.3351 -988.66 GPRESSAVG: 3849800 634.818 -95.5957 110.479 -82.6255 384.534 109.8 113.312 68.3835 -998.133 ENERGY: 3849800 6312.6321 12301.4297 4980.3529 250.8188 -113659.4626 1214.1252 1.4526 0.0000 35027.4297 -53571.2214 306.8886 -88598.6511 -53386.3552 307.5914 -12306.9010 50.2577 455151.2492 8.9534 7.0729 SMD 3849900 -9.62577 -6.41795 -33.2697 0 -0 51.6461 PRESSURE: 3849900 -11418.1 135.865 248.471 135.865 -12144.5 -75.7258 256.648 -93.1712 -12731.3 GPRESSURE: 3849900 950.567 208.777 74.1056 9.88193 573.651 -31.1246 144.418 -33.9619 -725.896 PRESSAVG: 3849900 751.872 20.2173 87.4473 20.2173 405.422 152.368 94.8581 133.483 -1169.18 GPRESSAVG: 3849900 739.353 17.808 91.2774 20.8263 401.335 153.803 98.0832 131.035 -1168.46 ENERGY: 3849900 6305.1311 12257.5280 5048.8001 240.1120 -113711.0016 1308.5358 2.6024 0.0000 34915.9519 -53632.3404 305.9119 -88548.2923 -53451.1184 307.3543 -12097.9817 266.1072 454050.3521 -3.9621 -9.2578 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3850000 -9.21191 -6.25534 -33.379 -0 -0 89.2869 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3850000 -11472.6 67.697 -162.646 67.697 -12033.1 30.0474 -160.541 16.2448 -12988 GPRESSURE: 3850000 670.621 -23.7178 -192.112 110.762 345.09 -133.192 -82.2729 -47.0474 -839.176 PRESSAVG: 3850000 800.838 -90.1232 102.787 -90.1232 400.315 268.299 107.948 251.552 -1216.42 GPRESSAVG: 3850000 802.352 -86.3691 96.5816 -105.439 396.379 263.494 110.826 255.404 -1212.77 TIMING: 3850000 CPU: 1925.29, 0.023665/step Wall: 1925.29, 0.023665/step, 0.986043 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850000 6375.2423 12148.1839 5063.6968 238.0518 -113613.2265 1363.1299 2.0754 0.0000 34844.8094 -53578.0370 305.2885 -88422.8465 -53402.7240 307.1242 -12164.5685 58.8450 454849.7454 -5.0873 -4.6791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 WRITING COORDINATES TO DCD FILE AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES SMD 3850100 -8.99414 -6.39551 -33.5067 -0 -0 133.292 PRESSURE: 3850100 -11197.1 -214.52 336.227 -214.52 -11776.9 296.808 340.897 293.519 -13673.1 GPRESSURE: 3850100 938.068 -181.592 64.0674 -231.009 407.446 183.281 141.17 78.6701 -1369.47 PRESSAVG: 3850100 738.753 -8.31604 83.5454 -8.31604 426.468 212.04 84.5699 204.968 -1117.74 GPRESSAVG: 3850100 743.584 -0.446609 93.9068 -1.19488 428.051 208.729 86.2164 196.82 -1122.01 ENERGY: 3850100 6310.0427 12156.2394 5038.7992 235.7385 -113778.5356 1338.4896 1.1938 0.0000 35030.9576 -53667.0747 306.9195 -88698.0323 -53475.6150 307.2844 -12215.7026 -7.9857 455509.2944 15.8273 16.5417 SMD 3850200 -8.84147 -6.31947 -33.4949 -0 -0 128.847 PRESSURE: 3850200 -11541.1 107.639 211.317 107.639 -11601.3 462.113 213.397 454.526 -13274.5 GPRESSURE: 3850200 750.744 32.7324 22.6035 -52.0781 524.786 255.417 129.517 373.325 -1024.95 PRESSAVG: 3850200 785.158 -37.0135 76.4228 -37.0135 321.545 181.648 81.6656 178.412 -1237.64 GPRESSAVG: 3850200 788.168 -39.4923 65.3561 -39.7226 320.842 188.156 91.1244 172.193 -1236.54 ENERGY: 3850200 6257.9164 12195.9239 5067.8129 250.3517 -113552.0866 1124.7792 0.5017 0.0000 35025.0169 -53629.7838 306.8674 -88654.8007 -53446.2843 306.9712 -12138.9845 83.5282 456030.3642 -43.6452 -42.5085 SMD 3850300 -8.40233 -6.21691 -33.4883 -0 -0 126.208 PRESSURE: 3850300 -12004.3 -102.836 8.21059 -102.836 -12022.2 -142.901 6.7851 -147.005 -14232.5 GPRESSURE: 3850300 74.3722 0.16054 7.61773 -70.1494 -1.81871 -132.933 -87.6129 -238.907 -1970.66 PRESSAVG: 3850300 749.172 -33.9007 56.069 -33.9007 475.152 68.5212 56.111 58.8221 -1217.17 GPRESSAVG: 3850300 752.871 -44.5748 69.1068 -30.1597 478.28 72.3008 46.0576 64.288 -1216.3 ENERGY: 3850300 6370.3710 12126.6450 5026.7543 261.9548 -113352.1532 1014.2442 0.7653 0.0000 34995.8696 -53555.5490 306.6120 -88551.4186 -53373.4452 307.2342 -12753.0320 -632.7027 456122.5018 2.3861 4.9493 SMD 3850400 -8.42877 -5.42578 -33.344 -0 -0 75.7279 PRESSURE: 3850400 -11344.4 -153.268 -37.9476 -153.268 -11661.4 330.975 -40.3767 331.182 -12718.6 GPRESSURE: 3850400 873.477 -40.0582 33.5835 64.7478 440.426 202.784 -76.6934 99.9246 -584.509 PRESSAVG: 3850400 784.029 -41.8538 43.7112 -41.8538 315.432 23.7555 44.2245 18.9542 -1077.14 GPRESSAVG: 3850400 782.024 -31.7493 39.4446 -43.1824 311.894 16.7303 45.6376 19.2002 -1080.66 ENERGY: 3850400 6297.9966 12058.7025 5011.2228 233.1720 -113740.9601 1371.1524 1.7777 0.0000 35178.1201 -53588.8161 308.2088 -88766.9362 -53403.9321 307.1936 -11908.0938 243.1315 454997.7384 7.4417 4.4190 SMD 3850500 -8.57281 -5.14914 -33.2076 -0 -0 27.9909 PRESSURE: 3850500 -11710.2 63.1433 106.148 63.1433 -11510.8 217.968 112.482 211.591 -13213 GPRESSURE: 3850500 861.091 94.9737 40.5346 204.076 519.51 256.204 77.6993 133.4 -894.407 PRESSAVG: 3850500 657.794 -55.3462 107.808 -55.3462 388.545 108.566 109.904 104.945 -990.536 GPRESSAVG: 3850500 658.189 -42.0817 103.418 -62.8743 385.144 115.32 114.01 111.264 -983.207 ENERGY: 3850500 6217.3881 12177.2084 5032.6651 239.3018 -113496.6001 1171.6959 0.9796 0.0000 35120.5859 -53536.7753 307.7047 -88657.3612 -53344.5459 307.4208 -12144.6603 162.0644 455847.6268 18.6009 20.0417 SMD 3850600 -8.35238 -5.61684 -33.2786 -0 -0 52.3202 PRESSURE: 3850600 -11438.9 323.233 44.4574 323.233 -11060.1 304.273 57.283 295.458 -13072.2 GPRESSURE: 3850600 918.267 316.711 162.407 343.649 942.668 107.525 118.793 196.338 -907.541 PRESSAVG: 3850600 638.041 3.90457 11.3691 3.90457 497.284 80.2826 21.949 72.1024 -1129.79 GPRESSAVG: 3850600 630.011 -7.5699 16.2771 -0.290751 504.797 69.2124 14.1568 70.4783 -1134.56 ENERGY: 3850600 6359.8415 12239.0877 5001.1417 243.0322 -113797.1204 1347.6748 1.3274 0.0000 35113.1441 -53491.8711 307.6395 -88605.0151 -53308.4400 307.9914 -11857.0624 317.7980 455937.1803 1.8438 0.0814 SMD 3850700 -8.30022 -5.72717 -33.398 -0 -0 93.4415 PRESSURE: 3850700 -11308.2 -34.5177 109.192 -34.5177 -11358.9 574.252 121.527 558.002 -13343.7 GPRESSURE: 3850700 894.114 19.8239 268.578 -74.4087 756.243 440.905 360.439 338.15 -1247.12 PRESSAVG: 3850700 748.897 -50.0597 67.464 -50.0597 422.484 151.55 79.4974 140.045 -1125.78 GPRESSAVG: 3850700 749.701 -43.5721 68.6988 -35.6634 422.881 157.338 84.4756 138.924 -1129.29 ENERGY: 3850700 6314.8912 12333.7089 5019.8504 250.0628 -113683.3527 1186.5676 1.5914 0.0000 35188.9455 -53387.7349 308.3037 -88576.6804 -53198.3561 308.6406 -12003.6230 134.4130 455939.4722 15.1992 14.4291 SMD 3850800 -8.23329 -6.01398 -33.3928 -0 -0 91.2852 PRESSURE: 3850800 -11370.2 125.474 75.7525 125.474 -12160.4 368.077 89.911 355.61 -13122.9 GPRESSURE: 3850800 661.607 -19.9853 2.91581 64.3941 -22.4681 277.985 27.4481 281.392 -1233.98 PRESSAVG: 3850800 699.217 25.1852 129.771 25.1852 317.181 139.509 140.021 123.097 -1036.93 GPRESSAVG: 3850800 693.583 15.6584 128.511 27.7952 323.197 140.021 135.204 119.867 -1035.03 ENERGY: 3850800 6336.6835 12319.7644 5043.0759 257.1371 -113532.8536 1169.1443 1.2560 0.0000 34984.5486 -53421.2439 306.5129 -88405.7925 -53239.2569 307.8266 -12217.8304 -198.2798 456270.3820 -6.8443 -6.0843 SMD 3850900 -7.84923 -6.27212 -33.0186 0 0 -39.0428 PRESSURE: 3850900 -11615.6 -64.8036 -177.612 -64.8036 -11645 187.598 -169.4 175.485 -12876 GPRESSURE: 3850900 515.285 73.9533 34.0325 -199.156 395.668 348.848 28.936 242.662 -898.975 PRESSAVG: 3850900 687.77 -47.6387 33.186 -47.6387 302.738 173.685 43.8554 160.182 -1015.19 GPRESSAVG: 3850900 698.109 -53.6116 28.9771 -54.1861 305.308 179.428 44.6335 162.984 -1015 ENERGY: 3850900 6303.7163 12273.2050 5024.4763 245.2829 -113624.6533 1143.9413 1.5814 0.0000 35195.9993 -53436.4508 308.3655 -88632.4502 -53249.6315 307.8051 -12045.5517 3.9927 455726.2571 -8.2265 -3.8621 SMD 3851000 -7.78412 -6.34706 -32.9392 0 0 -66.9945 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3851000 -11635.4 -125.67 95.3483 -125.67 -12022.5 380.451 99.4794 373.382 -13825 GPRESSURE: 3851000 367.622 33.0067 288.277 -10.1867 282.32 507.23 131.947 399.548 -1433.92 PRESSAVG: 3851000 737.691 -17.7488 21.1294 -17.7488 412.834 168.393 27.5068 159.827 -1069.43 GPRESSAVG: 3851000 729.404 -14.819 11.6112 -15.4657 409.536 176.229 36.2712 160.172 -1059.52 TIMING: 3851000 CPU: 1948.72, 0.0234357/step Wall: 1948.72, 0.0234357/step, 0.969977 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3851000 6396.5516 12271.5357 5037.6165 244.2872 -113439.5320 1021.8546 0.7399 0.0000 35086.0397 -53380.9069 307.4021 -88466.9466 -53198.5438 308.7778 -12494.2969 -261.3259 454904.7150 27.0314 26.4740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3851000 WRITING COORDINATES TO DCD FILE AT STEP 3851000 WRITING COORDINATES TO RESTART FILE AT STEP 3851000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3851000 FINISHED WRITING RESTART VELOCITIES SMD 3851100 -7.58444 -6.34258 -33.1032 0 0 -10.3478 PRESSURE: 3851100 -10656.7 -52.8174 52.1748 -52.8174 -11948 407.77 54.8951 397.111 -12320.1 GPRESSURE: 3851100 1357.78 1.10807 190.653 4.23763 907.663 415.134 64.4537 352.747 -104.743 PRESSAVG: 3851100 618.403 -31.7652 54.0132 -31.7652 313.07 196.198 52.7919 185.657 -947.733 GPRESSAVG: 3851100 630.793 -29.899 57.8116 -41.6257 311.676 179.136 39.8998 180.784 -952.546 ENERGY: 3851100 6344.5694 12303.2482 5003.6836 244.5527 -113568.5258 1109.4534 0.9120 0.0000 35198.6598 -53363.4467 308.3888 -88562.1065 -53180.7782 308.0743 -11641.6160 720.2335 453801.1703 -5.4204 -3.3589 SMD 3851200 -7.93521 -6.37458 -33.1325 0 0 -0.519007 PRESSURE: 3851200 -12367.4 -122.735 337.973 -122.735 -13033.1 -10.298 334.463 -33.1298 -13674.1 GPRESSURE: 3851200 -125.763 -244.95 245.004 28.6631 -390.454 33.0904 84.9396 87.8434 -1719.69 PRESSAVG: 3851200 764.937 -185.067 -30.1223 -185.067 261.982 162.541 -30.0169 147.407 -952.316 GPRESSAVG: 3851200 755.444 -185.723 -23.4316 -178.129 254.447 166.477 -21.0702 145.807 -958.726 ENERGY: 3851200 6451.7233 12205.8171 5025.5423 248.3259 -113262.1298 851.3951 2.5883 0.0000 35065.5684 -53411.1695 307.2227 -88476.7379 -53225.6801 308.3710 -13024.8784 -745.3019 456016.2457 24.8677 17.0551 SMD 3851300 -7.84038 -6.32008 -33.0466 0 0 -30.7016 PRESSURE: 3851300 -12073.2 -343.458 528.785 -343.458 -12600.9 161.098 526.737 141.057 -13076 GPRESSURE: 3851300 264.32 -252.903 152.903 -263.852 93.7844 -44.5247 64.2758 67.535 -1033.74 PRESSAVG: 3851300 723.733 -115.878 118.303 -115.878 310.656 202.707 114.778 178.279 -1021.15 GPRESSAVG: 3851300 728.391 -118 121.895 -112.108 315.339 205.505 104.361 181.521 -1022.3 ENERGY: 3851300 6437.6371 12372.9515 5044.6386 239.2879 -113816.2975 1258.1532 2.5911 0.0000 35031.4706 -53429.5676 306.9240 -88461.0382 -53245.6622 308.0745 -12583.3560 -225.2103 454815.9534 4.4123 7.1446 SMD 3851400 -7.36327 -6.41523 -33.5296 -0 -0 136.733 PRESSURE: 3851400 -11095.6 189.094 598.647 189.094 -12131.4 698.378 595.989 677.062 -12676 GPRESSURE: 3851400 949.67 -32.6834 430.271 -72.943 408.91 420.307 301.881 441.853 -537.899 PRESSAVG: 3851400 646.554 -56.8629 129.464 -56.8629 344.908 242.447 126.6 224.033 -990.957 GPRESSAVG: 3851400 646.577 -49.3361 131.822 -71.9874 342.522 230.098 133.516 228.738 -989.003 ENERGY: 3851400 6455.7612 12259.6997 5005.4565 223.2281 -113974.8316 1354.7514 2.9884 0.0000 35170.2617 -53502.6847 308.1400 -88672.9463 -53320.4381 308.5980 -11967.6463 273.5605 454286.5795 0.1682 0.0320 SMD 3851500 -7.19028 -6.96074 -33.8526 -0 -0 248.583 PRESSURE: 3851500 -11909.3 77.6156 97.1121 77.6156 -11729.7 173.202 95.3617 158.136 -13331.6 GPRESSURE: 3851500 468.558 38.1859 -98.2652 -66.7056 501.856 75.7561 -83.7832 98.2041 -1190.55 PRESSAVG: 3851500 697.138 -103.596 -4.76654 -103.596 287.544 235.909 -4.95808 220.235 -958.35 GPRESSAVG: 3851500 694.248 -117.802 -6.16372 -99.3586 285.107 244.498 6.78092 222.919 -954.593 ENERGY: 3851500 6439.4930 12311.2402 5047.9515 238.5940 -113621.3146 1126.3050 2.0806 0.0000 34901.9033 -53553.7469 305.7888 -88455.6502 -53365.3404 308.2915 -12323.5273 -73.3786 454468.8791 8.7775 8.2539 SMD 3851600 -6.99055 -7.5275 -33.7015 -0 -0 195.77 PRESSURE: 3851600 -11491 -383.343 365.509 -383.343 -12154.2 194.506 368.541 179.001 -13416.6 GPRESSURE: 3851600 537.095 -141.808 293.612 -381.799 152.565 105.422 406.277 93.3149 -1062.86 PRESSAVG: 3851600 745.298 -115.351 101.542 -115.351 337.804 195.195 102.307 177.409 -1098.09 GPRESSAVG: 3851600 749.71 -110.7 92.5549 -108.911 345.313 191.142 93.5211 180.663 -1102.02 ENERGY: 3851600 6319.2710 12291.5207 4963.8833 241.2410 -113103.8245 831.9035 1.3630 0.0000 34913.2622 -53541.3799 305.8883 -88454.6421 -53348.5191 307.0588 -12353.9445 -124.4001 454787.4191 -4.9971 -2.3320 SMD 3851700 -6.72761 -7.37436 -33.6408 -0 -0 174.335 PRESSURE: 3851700 -11523.3 -160.369 156.281 -160.369 -11866.1 278.999 160.411 255.185 -13727.9 GPRESSURE: 3851700 447.986 -172.278 156.985 -8.98583 110.8 111.717 287.419 193.697 -1585.41 PRESSAVG: 3851700 706.069 -150.198 106.726 -150.198 313.536 277.978 108.159 255.809 -1055.43 GPRESSAVG: 3851700 693.843 -136.134 105.525 -146.723 311.189 275.159 104.334 258.909 -1049.95 ENERGY: 3851700 6426.1767 12133.8249 5047.1497 233.9602 -113182.1148 869.6379 2.1475 0.0000 35034.1459 -53435.0720 306.9474 -88469.2179 -53249.9969 307.3421 -12372.4311 -342.2091 454711.8673 -11.9426 -14.9739 SMD 3851800 -6.51291 -7.64449 -33.454 -0 -0 109.089 PRESSURE: 3851800 -11481.4 -122.392 -295.039 -122.392 -11649.2 377.47 -290.255 354.315 -13166.6 GPRESSURE: 3851800 893.805 -148.849 -155.527 -94.1004 533.597 242.219 -116.988 466.171 -902.493 PRESSAVG: 3851800 642.143 -31.2106 166.653 -31.2106 388.692 294.027 169.922 269.587 -1051.91 GPRESSAVG: 3851800 650.711 -37.8667 167.371 -36.639 385.387 295.457 186.571 264.036 -1051.84 ENERGY: 3851800 6309.5818 12150.4795 4996.6497 244.6684 -113433.6140 1072.6478 3.5969 0.0000 35290.8034 -53365.1864 309.1961 -88655.9898 -53183.4008 307.4218 -12099.1044 174.9699 453842.3848 -7.0242 -5.2473 SMD 3851900 -6.45343 -7.65797 -33.2571 -0 -0 40.3299 PRESSURE: 3851900 -11015.7 -448.5 95.312 -448.5 -12408.1 509.863 100.26 494.466 -13318.7 GPRESSURE: 3851900 1197.35 -175.804 303.825 -212.093 207.428 242.018 242.668 279.483 -868.095 PRESSAVG: 3851900 726.179 -78.9313 56.7126 -78.9313 425.161 240.445 62.4322 221.079 -1091.93 GPRESSAVG: 3851900 729.428 -68.2677 58.4955 -82.7124 429.974 235.467 60.5334 217.322 -1094.77 ENERGY: 3851900 6375.0132 12357.7360 5079.5797 225.2490 -113635.0756 1073.0438 4.0081 0.0000 35243.7785 -53276.6673 308.7841 -88520.4458 -53096.1261 308.7608 -12247.5020 178.8961 453910.1612 19.8045 21.5432 SMD 3852000 -6.56373 -7.75544 -33.3449 -0 -0 70.4803 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3852000 -11964.5 -472.33 107.583 -472.33 -12389.5 278.44 110.414 252.553 -13098 GPRESSURE: 3852000 290.297 -109.326 5.96711 -83.8497 -218.137 66.6381 -89.3845 11.2405 -1079.01 PRESSAVG: 3852000 651.699 -69.7356 192.046 -69.7356 328.265 290.398 196.284 272.909 -1008.56 GPRESSAVG: 3852000 645.176 -73.5631 190.095 -64.491 314.409 297.544 182.616 273.999 -1005.76 TIMING: 3852000 CPU: 1972.21, 0.023492/step Wall: 1972.21, 0.023492/step, 0.965782 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3852000 6352.5483 12196.5293 5032.1182 240.3833 -113272.0924 912.9729 4.6807 0.0000 35223.5779 -53309.2819 308.6071 -88532.8598 -53121.9642 308.4251 -12484.0063 -335.6164 455095.2550 -9.5322 -15.3922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3852000 WRITING COORDINATES TO DCD FILE AT STEP 3852000 WRITING COORDINATES TO RESTART FILE AT STEP 3852000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3852000 FINISHED WRITING RESTART VELOCITIES SMD 3852100 -6.29048 -7.84716 -33.3179 -0 -0 60.7428 PRESSURE: 3852100 -12078.1 -88.6721 3.98485 -88.6721 -11666.3 545.725 6.95067 510.965 -13074.8 GPRESSURE: 3852100 458.518 -143.549 -166.28 -127.896 476.219 328.943 -249.75 476.837 -877.171 PRESSAVG: 3852100 627.176 -39.1218 29.469 -39.1218 428.403 174.652 32.6051 145.604 -993.205 GPRESSAVG: 3852100 631.703 -49.7198 26.9343 -32.605 438.667 175.015 24.5223 148.043 -1004.11 ENERGY: 3852100 6431.4642 12262.5828 5081.6776 262.0704 -113409.5775 961.4942 4.7388 0.0000 34998.4429 -53407.1065 306.6346 -88405.5495 -53219.4780 308.7924 -12273.0465 19.1885 454390.4181 20.7915 22.0872 SMD 3852200 -6.28202 -8.07439 -33.6687 -0 -0 182.279 PRESSURE: 3852200 -11751.9 -340.491 191.316 -340.491 -11705.1 158.161 198.649 126.722 -12867.2 GPRESSURE: 3852200 555.378 -129.613 95.9832 -195.971 600.226 193.816 74.6173 32.9332 -847.2 PRESSAVG: 3852200 516.621 -113.929 122.22 -113.929 548.058 212.687 128.454 182.914 -936.182 GPRESSAVG: 3852200 516.679 -110.381 129.226 -120.732 544.018 208.701 136.017 186.516 -925.68 ENERGY: 3852200 6411.2535 12177.9576 5020.0957 257.3322 -113630.7420 1151.9836 3.9052 0.0000 35229.5344 -53378.6798 308.6593 -88608.2142 -53198.9849 308.2948 -12108.0845 102.8015 453892.9164 42.8323 45.0053 LDB: ============= START OF LOAD BALANCING ============== 1985.12 LDB: ============== END OF LOAD BALANCING =============== 1985.12 SMD 3852300 -6.6486 -8.03603 -33.6514 -0 -0 175.928 PRESSURE: 3852300 -11520.9 -384.299 539.089 -384.299 -11508 105.908 553.247 77.4473 -12803.8 GPRESSURE: 3852300 1012.39 -321.839 248.693 -154.98 696.068 -21.8602 318.76 -2.67247 -570.044 PRESSAVG: 3852300 486.094 -55.6644 127.028 -55.6644 494.624 203.467 137.538 174.173 -1030.15 GPRESSAVG: 3852300 493.338 -63.6449 122.135 -44.5243 492.475 205.73 136.299 175.785 -1032.26 ENERGY: 3852300 6342.9861 12220.6261 5024.6837 257.6294 -113490.2221 1165.6120 4.8621 0.0000 35072.1525 -53401.6703 307.2804 -88473.8228 -53216.2091 308.8769 -11944.2419 379.4711 453555.9803 -16.4771 -15.4816 LDB: ============= START OF LOAD BALANCING ============== 1987.49 LDB: TIME 1987.49 LOAD: AVG 1.62852 MAX 1.70773 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34211 LDB: TIME 1987.49 LOAD: AVG 1.62852 MAX 1.70773 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34211 LDB: ============== END OF LOAD BALANCING =============== 1987.5 SMD 3852400 -7.03717 -7.99995 -33.7531 -0 -0 210.888 PRESSURE: 3852400 -11974 -214.728 559.298 -214.728 -12183.8 421.61 567.614 400.697 -13345.7 GPRESSURE: 3852400 662.493 -41.6371 269.297 -15.4241 263.646 344.238 279.159 86.7674 -896.844 PRESSAVG: 3852400 631.935 -135.949 186.801 -135.949 394.242 84.4148 199.488 61.3588 -984.736 GPRESSAVG: 3852400 630.593 -126.542 187.558 -154.003 397.17 72.4695 198.45 58.1798 -981.336 ENERGY: 3852400 6335.3999 12248.9501 5042.0515 257.2701 -113635.3191 1186.8185 2.3316 0.0000 35183.4952 -53379.0023 308.2559 -88562.4975 -53192.7205 308.6868 -12501.1393 9.7651 453461.2551 13.8137 15.4756 SMD 3852500 -6.73944 -8.05538 -33.5693 -0 -0 146.713 PRESSURE: 3852500 -11915.4 -495.806 199.227 -495.806 -11633.6 522.128 205.959 498.249 -13540.4 GPRESSURE: 3852500 778.126 -283.159 -8.29202 -201.725 173.941 339.271 110.196 290.669 -1376.46 PRESSAVG: 3852500 672.997 -128.221 146.977 -128.221 387.8 186.686 155.314 164.673 -1059.03 GPRESSAVG: 3852500 669.31 -136.823 153.75 -114.583 382.126 200.663 163.011 164.386 -1065.38 ENERGY: 3852500 6346.6961 12246.1393 5000.3506 262.1671 -113467.5907 1117.0913 2.0798 0.0000 35003.0537 -53490.0127 306.6750 -88493.0664 -53309.4953 308.2796 -12363.1201 -141.4649 453572.4781 0.5884 -4.6472 SMD 3852600 -6.32365 -8.18016 -33.8905 -0 -0 257.956 PRESSURE: 3852600 -11200.6 71.7734 456.138 71.7734 -11698 274.365 459.567 250.989 -12589.5 GPRESSURE: 3852600 1357.82 29.8589 292.01 -12.9858 561.379 84.4869 266.223 -39.5084 -683.748 PRESSAVG: 3852600 783.891 -158.876 82.2943 -158.876 283.277 221.69 88.1817 198.008 -1086.4 GPRESSAVG: 3852600 781.534 -156.905 78.4971 -159.804 291.819 221.911 92.0743 188.352 -1091.82 ENERGY: 3852600 6307.2286 12233.7243 4995.3245 240.2617 -113366.7279 1066.8192 2.3090 0.0000 34933.7456 -53587.3150 306.0678 -88521.0606 -53409.4826 307.2981 -11829.3745 411.8172 454195.0743 -6.4115 -6.1543 SMD 3852700 -5.82014 -8.09774 -33.6466 -0 -0 172.851 PRESSURE: 3852700 -11036.4 -361.684 49.4502 -361.684 -11664.7 441.662 47.413 413.195 -12458 GPRESSURE: 3852700 1336.6 -146.284 -65.339 -270.601 456.323 320.893 119.103 335.116 -692.659 PRESSAVG: 3852700 791.127 -97.3682 109.835 -97.3682 218.196 160.989 112.166 132.391 -996.668 GPRESSAVG: 3852700 780.939 -99.5948 111.296 -106.993 218.826 158.285 104.896 143.92 -984.623 ENERGY: 3852700 6401.3513 12160.9271 5004.6594 228.0415 -113774.0483 1399.7619 2.8028 0.0000 35002.7744 -53573.7299 306.6725 -88576.5043 -53398.7007 307.3198 -11719.7215 366.7553 454001.0691 4.2182 5.0474 SMD 3852800 -5.1246 -8.33491 -33.35 -0 -0 69.4835 PRESSURE: 3852800 -11104.1 -45.8835 -216.833 -45.8835 -11940.3 352.106 -213.562 321.307 -12918 GPRESSURE: 3852800 847.78 -58.052 -157.132 -95.0432 232.014 265.371 -21.3338 172.184 -943.952 PRESSAVG: 3852800 918.59 -31.1273 17.3396 -31.1273 292.299 146.998 14.9112 115.412 -1184.29 GPRESSAVG: 3852800 928.351 -19.5692 27.2379 -31.8128 290.917 154.899 20.2326 113.905 -1189.59 ENERGY: 3852800 6382.2174 12113.9389 4998.4495 242.4750 -113360.1321 989.4332 2.5249 0.0000 35067.6492 -53563.4440 307.2409 -88631.0931 -53385.2732 307.4642 -11987.4779 45.2808 454656.6777 8.8678 9.8912 SMD 3852900 -5.32716 -8.40247 -33.3521 -0 -0 69.8576 PRESSURE: 3852900 -11569 42.8385 378.819 42.8385 -12149.3 -44.5838 380.578 -78.0608 -12735.6 GPRESSURE: 3852900 487.789 42.7727 328.222 -120.64 143.509 71.6358 348.847 -153.943 -696.499 PRESSAVG: 3852900 807.859 -31.7958 112.161 -31.7958 274.566 179.183 115.296 150.726 -972.19 GPRESSAVG: 3852900 802.001 -35.4646 100.551 -30.6068 283.184 177.643 115.627 142.531 -965.426 ENERGY: 3852900 6273.1970 12199.9991 5055.5491 242.1870 -113510.3914 1166.7851 2.5339 0.0000 35027.5880 -53542.5522 306.8899 -88570.1402 -53356.9003 307.1189 -12151.3372 -21.7339 454712.0362 36.7447 39.9199 SMD 3853000 -5.06166 -8.42596 -33.347 -0 -0 67.7326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3853000 -11044.8 -336.773 -32.3273 -336.773 -12113.6 -17.1438 -29.3442 -45.7086 -13067.9 GPRESSURE: 3853000 937.561 -117.721 104.148 -304.147 313.51 16.0877 130.883 -146.002 -1045.53 PRESSAVG: 3853000 886.402 25.1472 89.4532 25.1472 207.258 144.247 91.8932 114.387 -1135.96 GPRESSAVG: 3853000 885.583 19.4878 82.5325 24.383 207.375 140.668 94.8359 114.53 -1141.36 TIMING: 3853000 CPU: 1995.71, 0.0234968/step Wall: 1995.71, 0.0234968/step, 0.959453 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3853000 6255.6702 12235.3971 5021.4040 249.8723 -113445.6559 1062.8455 1.5768 0.0000 34926.0690 -53692.8210 306.0005 -88618.8900 -53506.6027 307.4849 -12075.4310 68.5144 455030.5584 -14.0986 -16.1330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3853000 WRITING COORDINATES TO DCD FILE AT STEP 3853000 WRITING COORDINATES TO RESTART FILE AT STEP 3853000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3853000 FINISHED WRITING RESTART VELOCITIES SMD 3853100 -5.10659 -8.39068 -33.4113 -0 -0 89.739 PRESSURE: 3853100 -11361.6 -93.8648 -250.01 -93.8648 -11807.9 296.463 -244.238 265.732 -13139.8 GPRESSURE: 3853100 824.344 -126.453 -21.9679 -82.0243 652.635 -65.9476 -78.4897 67.4066 -1090.75 PRESSAVG: 3853100 858.456 47.2608 45.5394 47.2608 129.115 128.596 47.8794 93.101 -1027.36 GPRESSAVG: 3853100 859.138 54.0989 52.0855 52.737 122.829 134.942 39.4386 90.0139 -1027.3 ENERGY: 3853100 6375.0331 12072.1390 5028.6560 237.9013 -113744.3736 1285.3693 2.6899 0.0000 34973.6358 -53768.9492 306.4172 -88742.5850 -53582.5689 306.6028 -12103.1268 128.7415 455278.4914 -13.2625 -15.1108 SMD 3853200 -5.23977 -8.48479 -33.2489 -0 -0 32.9607 PRESSURE: 3853200 -11280.5 61.8108 -190.344 61.8108 -11981.2 118.942 -179.286 109.095 -12941.2 GPRESSURE: 3853200 931.701 -123.437 -144.747 -32.493 633.876 163.399 -63.5648 -42.2484 -639.352 PRESSAVG: 3853200 823.047 -40.9657 84.1343 -40.9657 275.898 49.1573 92.903 29.033 -1081.84 GPRESSAVG: 3853200 824.289 -30.4223 78.7408 -48.7264 279.178 49.4467 94.6463 23.3356 -1087.94 ENERGY: 3853200 6309.8609 12148.6125 5012.2783 245.6385 -113623.2222 1304.2447 1.7478 0.0000 34872.7180 -53728.1214 305.5331 -88600.8394 -53536.8020 306.4532 -12067.6274 308.7419 455905.7787 5.7017 5.1760 SMD 3853300 -5.62081 -8.32248 -33.2176 -0 -0 21.7521 PRESSURE: 3853300 -11879.4 -201.413 379.674 -201.413 -12168 -255.484 385.84 -263.419 -13281.7 GPRESSURE: 3853300 360.396 -63.4003 153.426 -229.079 -15.8112 -58.9034 62.8531 1.8713 -1190.1 PRESSAVG: 3853300 778.268 -154.849 92.081 -154.849 177.806 32.9546 102.601 25.9104 -919.444 GPRESSAVG: 3853300 775.43 -170.009 95.9942 -138.415 171.143 31.6638 101.82 38.8975 -914.068 ENERGY: 3853300 6370.7709 12104.8639 4995.9302 253.4428 -113212.0295 982.6740 1.1556 0.0000 34835.3393 -53667.8528 305.2056 -88503.1921 -53483.1851 306.6369 -12443.0214 -281.8368 457032.2523 12.2098 10.8352 SMD 3853400 -5.72539 -8.54707 -33.3706 -0 -0 74.5558 PRESSURE: 3853400 -11651.3 -163.753 40.9638 -163.753 -12262.5 281.062 49.3383 269.824 -13458.7 GPRESSURE: 3853400 521.622 -77.9503 72.3178 -183.591 211.123 149.947 173.458 189.259 -1387.48 PRESSAVG: 3853400 733.018 -112.546 109.185 -112.546 322.404 78.6468 116.223 66.8808 -1044.43 GPRESSAVG: 3853400 741.368 -94.9537 111.823 -121.199 325.814 72.2179 115.765 66.5871 -1050.55 ENERGY: 3853400 6382.7861 12037.1169 4974.0333 246.0853 -113472.0692 1093.1100 1.5032 0.0000 35064.0535 -53673.3809 307.2094 -88737.4345 -53492.0458 306.6012 -12457.5228 -218.2463 456186.2207 3.6648 5.5446 SMD 3853500 -5.64971 -8.1554 -33.3011 -0 -0 50.0465 PRESSURE: 3853500 -11292.3 -407.697 38.834 -407.697 -12037.1 278.444 43.6483 263.273 -13123.9 GPRESSURE: 3853500 963.692 -342.039 -142.379 -288.481 136.555 132.352 66.6766 259.966 -1090.95 PRESSAVG: 3853500 760.045 -146.878 65.512 -146.878 356.302 102.55 70.168 89.4494 -1121.94 GPRESSAVG: 3853500 758.15 -160.644 67.6378 -144.055 357.276 97.227 77.132 85.9306 -1116.13 ENERGY: 3853500 6291.4611 12137.8102 4974.5699 248.7103 -113611.0683 1301.6718 1.3509 0.0000 35045.7522 -53609.7417 307.0491 -88655.4940 -53423.9780 307.1766 -12151.0970 3.1006 455709.6799 -1.8652 -0.2330 SMD 3853600 -5.38798 -8.03016 -33.0863 0 0 -24.9143 PRESSURE: 3853600 -11239.8 -136.25 540.74 -136.25 -11406.8 174.908 546.19 148.11 -13055.6 GPRESSURE: 3853600 777.883 125.166 280.28 -129.611 819.163 18.4895 269.905 140.434 -1161.47 PRESSAVG: 3853600 758.851 -122.786 121.173 -122.786 313.916 198.45 125.631 174.838 -996.801 GPRESSAVG: 3853600 754.923 -121.417 128.129 -130.833 319.093 199.723 107.483 179.977 -1000.44 ENERGY: 3853600 6331.9186 12000.7491 5000.2160 243.8409 -113416.4973 1167.3465 2.7052 0.0000 35165.9456 -53503.7754 308.1021 -88669.7209 -53320.1128 307.9487 -11900.6972 145.1906 454619.4988 25.3222 24.5254 SMD 3853700 -5.59541 -7.7519 -33.1567 0 0 -0.804597 PRESSURE: 3853700 -11201 -336.221 243.301 -336.221 -12228.5 277.439 251.796 256.944 -13084.2 GPRESSURE: 3853700 946.933 -214.308 191.663 -227.666 326.373 177.468 284.433 120.024 -928.435 PRESSAVG: 3853700 719.748 -91.4589 178.056 -91.4589 338.539 125.803 185.497 99.8746 -1181.2 GPRESSAVG: 3853700 724.812 -90.86 168.644 -89.8238 335.371 127.136 177.51 97.3204 -1184.73 ENERGY: 3853700 6344.5733 12061.3912 4987.3881 248.1819 -113571.6943 1133.1457 2.1157 0.0000 35354.1230 -53440.7754 309.7508 -88794.8984 -53250.6609 308.6374 -12171.2554 114.9569 454808.5874 -40.9706 -41.5170 SMD 3853800 -5.32869 -7.95394 -33.2285 -0 -0 23.7948 PRESSURE: 3853800 -11554 -145.185 -159.44 -145.185 -11812.2 264.484 -150.484 243.918 -13765.9 GPRESSURE: 3853800 648.124 -75.7994 -205.089 -224.591 527.589 184.649 -97.0961 217.855 -1457.99 PRESSAVG: 3853800 788.918 -65.0557 138.606 -65.0557 471.377 124.762 146.644 106.205 -1196 GPRESSAVG: 3853800 792.797 -66.0403 129.726 -58.9997 463.991 124.93 167.174 110.276 -1191.21 ENERGY: 3853800 6343.0508 12225.4566 4969.5077 235.5773 -113477.8728 1267.6034 2.4643 0.0000 35238.9468 -53195.2659 308.7417 -88434.2127 -53004.8707 308.1020 -12377.3774 -94.0936 456005.4462 21.4312 21.8604 SMD 3853900 -5.01734 -8.61205 -33.2675 -0 -0 36.9906 PRESSURE: 3853900 -11994.5 125.994 69.6452 125.994 -11851.5 364.786 81.2933 348.805 -13383.1 GPRESSURE: 3853900 439.421 -87.6163 33.4555 -40.4803 139.208 128.605 62.6621 282.535 -1217.46 PRESSAVG: 3853900 710.649 17.9124 138.292 17.9124 418.997 -41.8469 147.351 -62.7759 -1122.79 GPRESSAVG: 3853900 701.581 16.2774 152.751 2.20026 419.19 -42.3152 136.018 -62.8682 -1120.58 ENERGY: 3853900 6436.6343 12187.8656 4971.6792 247.8392 -113195.5165 1121.8204 1.2684 0.0000 34972.5120 -53255.8974 306.4074 -88228.4094 -53072.7944 308.5979 -12409.7032 -212.9446 456418.3192 2.2869 0.0645 SMD 3854000 -4.76044 -8.05588 -33.2334 -0 -0 24.8053 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3854000 -11459.5 -39.2028 71.9924 -39.2028 -11715.4 258.96 82.1171 245.772 -13179.8 GPRESSURE: 3854000 818.936 -166.191 115.108 -81.0971 490.663 186.802 268.643 44.3963 -929.385 PRESSAVG: 3854000 639.696 -55.462 23.5187 -55.462 375.576 -23.0787 31.1152 -34.4817 -990.973 GPRESSAVG: 3854000 638.51 -55.248 20.6079 -52.7887 369.387 -17.2392 36.2743 -36.1997 -986.541 TIMING: 3854000 CPU: 2019.15, 0.0234396/step Wall: 2019.15, 0.0234396/step, 0.950605 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3854000 6248.7719 12212.2708 4975.5362 261.2178 -113169.2645 1020.5256 1.7286 0.0000 35297.9098 -53151.3038 309.2583 -88449.2135 -52955.7912 308.2123 -12118.2565 126.7380 456973.1894 8.1000 7.1185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3854000 WRITING COORDINATES TO DCD FILE AT STEP 3854000 WRITING COORDINATES TO RESTART FILE AT STEP 3854000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3854000 FINISHED WRITING RESTART VELOCITIES SMD 3854100 -4.49232 -7.769 -32.9821 0 0 -62.8519 PRESSURE: 3854100 -11267.7 298.632 98.7992 298.632 -11472 -260.852 102.31 -275.38 -13227 GPRESSURE: 3854100 667.17 31.1267 193.648 155.423 298.367 -91.0792 174.959 -74.2039 -1271.92 PRESSAVG: 3854100 666.947 -14.8889 109.026 -14.8889 418.54 79.1763 117.135 64.3106 -1127 GPRESSAVG: 3854100 675.479 -20.346 102.16 -10.576 427.627 67.0944 115.569 62.4692 -1131.04 ENERGY: 3854100 6325.4217 12162.9277 5010.6196 243.1912 -113328.0863 1108.3099 1.4483 0.0000 35282.4638 -53193.7042 309.1230 -88476.1679 -53001.1053 308.7440 -11988.9127 -102.1282 456080.9767 -13.8372 -9.3104 SMD 3854200 -4.44317 -8.116 -32.9095 0 0 -88.3986 PRESSURE: 3854200 -11025.6 117.543 -42.3709 117.543 -11517 -3.23283 -40.4866 -21.0133 -12646.7 GPRESSURE: 3854200 1098.87 33.1932 -71.0425 214.574 472.863 278.001 152.525 156.723 -892.2 PRESSAVG: 3854200 768.975 -16.5559 92.7973 -16.5559 380.927 10.6532 94.85 -5.24651 -1032.27 GPRESSAVG: 3854200 766.984 -20.4248 98.1468 -13.312 375.459 12.7329 99.0759 -0.618196 -1027.29 ENERGY: 3854200 6473.6371 12163.3110 4947.6098 283.9667 -113207.3546 1154.9545 2.2685 0.0000 34984.0554 -53197.5515 306.5085 -88181.6069 -53017.2547 309.4330 -11729.7802 226.5120 455998.8801 39.2104 38.3854 SMD 3854300 -4.55244 -7.96768 -32.8589 0 0 -106.343 PRESSURE: 3854300 -12090.3 -121.29 226.821 -121.29 -11968 236.666 223.402 226.016 -13436.9 GPRESSURE: 3854300 261.349 -193.719 218.42 -95.2213 47.9623 378.35 178.457 228.881 -1411.71 PRESSAVG: 3854300 720.347 -56.2308 17.3313 -56.2308 327.318 152.602 17.4444 140.269 -1024.73 GPRESSAVG: 3854300 725.651 -45.951 7.42867 -54.77 332.102 161.917 13.2479 134.394 -1032.36 ENERGY: 3854300 6352.5832 12138.7065 4974.5331 245.3560 -113393.6595 1186.3488 0.9047 0.0000 35332.3141 -53162.9130 309.5598 -88495.2271 -52971.1618 308.5608 -12498.3767 -367.4673 456826.6315 7.6454 8.4647 SMD 3854400 -4.53897 -7.88432 -32.7467 0 0 -145.648 PRESSURE: 3854400 -11677.9 295.56 -71.8981 295.56 -12023 170.344 -78.5918 155.22 -12790.7 GPRESSURE: 3854400 646.479 190.742 206.756 171.265 492.88 36.9669 173.744 141.323 -769.56 PRESSAVG: 3854400 709.344 105.823 150.524 105.823 340.875 132.19 145.056 121.183 -1059.57 GPRESSAVG: 3854400 704.184 108.282 154.069 105.298 342.914 126.857 150.132 120.807 -1056.75 ENERGY: 3854400 6409.5966 12130.1693 5036.1021 247.4409 -113612.6726 1442.5417 1.1485 0.0000 35313.7039 -53031.9695 309.3967 -88345.6734 -52843.0962 308.9130 -12163.8425 123.2666 455447.8910 -3.1155 -3.2181 SMD 3854500 -4.45968 -7.80551 -32.7975 0 0 -128.375 PRESSURE: 3854500 -11585.8 205.655 532.436 205.655 -11061.3 287.319 532.397 279.134 -12397.8 GPRESSURE: 3854500 1016.08 55.7148 195.166 57.2668 816.245 127.337 337.143 246.38 -315.817 PRESSAVG: 3854500 698.403 9.61041 205.811 9.61041 424.249 252.52 204.028 239.93 -1161.08 GPRESSAVG: 3854500 698.804 12.2315 208.635 1.40183 411.753 253.872 198.477 239.125 -1159.49 ENERGY: 3854500 6352.5668 12264.9751 4969.4249 265.9434 -113650.6595 1350.0342 0.4699 0.0000 35371.1429 -53076.1025 309.9000 -88447.2453 -52888.5097 309.1317 -11681.6375 505.5028 456015.3474 -12.8094 -16.3124 SMD 3854600 -4.44857 -7.86365 -33.0279 0 0 -48.6815 PRESSURE: 3854600 -12069 55.9963 317.269 55.9963 -11594 557.692 326.535 550.117 -13565.8 GPRESSURE: 3854600 439.11 16.4172 196.047 179.967 453.524 442.004 130.728 337.255 -1348.6 PRESSAVG: 3854600 735.361 89.6682 168.213 89.6682 336.769 134.262 170.316 127.56 -1109.61 GPRESSAVG: 3854600 734.999 87.6975 174.011 90.2615 340.429 141.027 173.972 132.877 -1106.34 ENERGY: 3854600 6435.4372 12318.3541 5025.6871 260.1357 -113451.6930 1159.3619 0.9728 0.0000 35289.9431 -52961.8011 309.1885 -88251.7442 -52771.2496 309.9686 -12409.5853 -151.9873 456431.3451 -12.4922 -10.3032 SMD 3854700 -4.28283 -7.68003 -32.9807 0 0 -65.4256 PRESSURE: 3854700 -11923.5 169.339 430.138 169.339 -11768.9 276.983 430.72 269.657 -12788 GPRESSURE: 3854700 566.432 227.108 -27.5284 121.457 166.834 141.882 219.863 73.7346 -645.141 PRESSAVG: 3854700 739.904 79.611 168.068 79.611 374.316 227.114 174.147 215.007 -1096.5 GPRESSAVG: 3854700 745.078 68.1686 166.71 87.6492 380.612 209.997 178.074 206.6 -1103.48 ENERGY: 3854700 6454.2160 12255.6557 5015.5998 246.9125 -113594.0949 1250.1952 0.8441 0.0000 35434.4007 -52936.2709 310.4542 -88370.6716 -52754.3083 309.6279 -12160.1510 29.3747 455316.7215 5.9054 7.4049 SMD 3854800 -4.17565 -7.63702 -33.1397 0 0 -10.5177 PRESSURE: 3854800 -11882.7 136.123 555.184 136.123 -11912.2 364.841 554.907 352.319 -13400.2 GPRESSURE: 3854800 441.06 27.3083 335.977 -136.489 267.902 163.657 252.583 219.754 -1027.65 PRESSAVG: 3854800 726.206 106.338 218.282 106.338 377.953 150.059 220.201 138.99 -1083.09 GPRESSAVG: 3854800 718.288 112.113 216.276 106.707 376.808 161.717 220.694 138.408 -1084.99 ENERGY: 3854800 6407.7266 12263.2285 5040.5876 254.6761 -113237.4303 1013.0151 0.9635 0.0000 35354.6885 -52902.5445 309.7558 -88257.2330 -52722.7977 309.4833 -12398.3463 -106.2283 455835.0646 7.0222 3.3696 SMD 3854900 -4.38241 -7.38313 -33.4933 -0 -0 111.951 PRESSURE: 3854900 -11479.2 -72.5551 653.472 -72.5551 -11703.2 320.665 656.498 310.28 -13530.5 GPRESSURE: 3854900 559.15 -177.135 431.009 7.63731 542.455 269.81 401.635 82.8765 -1101.39 PRESSAVG: 3854900 609.245 35.2715 329.502 35.2715 395.114 143.779 325.449 126.978 -980.159 GPRESSAVG: 3854900 602.938 26.4094 324.952 37.1514 397.856 141.693 327.407 138.241 -974.384 ENERGY: 3854900 6359.4095 12307.1190 5038.3739 229.4459 -113215.0867 1067.1456 0.6871 0.0000 35204.0005 -53008.9052 308.4356 -88212.9056 -52819.0846 309.3315 -12237.6283 0.0724 455244.2596 8.0667 8.8032 SMD 3855000 -4.13395 -7.49107 -33.1692 0 0 -0.983594 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3855000 -11168.1 -411.703 -93.2307 -411.703 -11931.6 199.323 -96.377 188.583 -12574.4 GPRESSURE: 3855000 988.489 -75.3434 -10.3522 -87.0655 559.414 -13.9268 71.3472 189.636 -398.404 PRESSAVG: 3855000 831.165 -50.7034 149.211 -50.7034 386.838 177.788 142.523 164.148 -1233.9 GPRESSAVG: 3855000 833.358 -37.5585 155.893 -56.1995 384.723 175.174 143.257 161.671 -1235.72 TIMING: 3855000 CPU: 2042.59, 0.0234416/step Wall: 2042.59, 0.0234416/step, 0.944177 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3855000 6322.9055 12258.7193 5013.4741 245.7457 -113528.8383 1438.5048 0.9149 0.0000 35160.1718 -53088.4023 308.0516 -88248.5740 -52901.0102 308.7291 -11891.3561 383.1662 454557.6067 -5.2985 -5.8785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3855000 WRITING COORDINATES TO DCD FILE AT STEP 3855000 WRITING COORDINATES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART VELOCITIES SMD 3855100 -4.5489 -7.51747 -33.1602 0 0 -4.43875 PRESSURE: 3855100 -10907.5 -70.169 182.797 -70.169 -11966.9 543.859 189.629 543.916 -13390.5 GPRESSURE: 3855100 994.913 -37.4188 132.214 144.914 681.92 327.723 184.621 377.961 -927.06 PRESSAVG: 3855100 789.836 -77.8183 212.527 -77.8183 297.678 103.311 215.765 99.4247 -1049.69 GPRESSAVG: 3855100 787.581 -85.1872 216.304 -72.7061 303.872 109.286 215.322 94.2224 -1054.37 ENERGY: 3855100 6371.0309 12233.4970 5053.2725 244.1098 -113662.6785 1357.0433 2.5240 0.0000 35338.9413 -53062.2598 309.6178 -88401.2010 -52870.3570 309.1903 -12088.2799 249.9242 455395.5116 12.6073 12.3625 SMD 3855200 -4.87709 -7.62792 -33.0827 0 0 -31.7138 PRESSURE: 3855200 -11266.6 105.764 154.186 105.764 -11654.2 190.293 163.495 193.76 -13295.4 GPRESSURE: 3855200 853.136 65.2997 154.467 -55.4281 648.843 167.558 213.699 105.076 -1113.43 PRESSAVG: 3855200 721.385 -47.482 246.728 -47.482 416.131 220.507 256.91 224.041 -1170.49 GPRESSAVG: 3855200 725.077 -31.3751 232.937 -45.6604 409.392 208.957 254.869 225.407 -1164.62 ENERGY: 3855200 6279.2802 12327.7101 5043.9479 231.0666 -113516.8625 1227.4185 2.7703 0.0000 35321.4591 -53083.2098 309.4647 -88404.6689 -52890.9108 310.1110 -12072.0616 129.5158 455106.2119 -10.9927 -10.0486 SMD 3855300 -4.85853 -7.78892 -32.8243 0 0 -121.833 PRESSURE: 3855300 -11322.8 233.193 405.163 233.193 -11533.2 554.155 414.994 557.306 -12959.2 GPRESSURE: 3855300 642.064 292.436 414.757 249.344 784.316 521.24 343.389 418.752 -1125.64 PRESSAVG: 3855300 733.367 14.4469 252.592 14.4469 313.32 114.6 260.024 115.755 -1105.87 GPRESSAVG: 3855300 732.607 -4.41623 266.954 13.7639 312.978 122.392 253.318 118.691 -1106.57 ENERGY: 3855300 6445.5838 12178.1943 4995.6520 235.7429 -113423.2737 1213.0437 0.9551 0.0000 35279.8002 -53074.3017 309.0997 -88354.1020 -52887.2221 309.4082 -11938.4007 100.2470 455684.9986 -19.7264 -20.3283 SMD 3855400 -4.8116 -7.78569 -33.0042 0 0 -59.6651 PRESSURE: 3855400 -10981 -180.39 450.32 -180.39 -11782.2 -31.8256 463.016 -38.0355 -13013.6 GPRESSURE: 3855400 987.067 -43.8011 250.193 -245.345 433.484 56.8689 499.372 124.582 -1081.99 PRESSAVG: 3855400 739.095 -26.5534 233.449 -26.5534 355.273 127.242 243.381 126.188 -1124.04 GPRESSAVG: 3855400 744.226 -17.209 234.814 -30.5639 358.999 136.574 240.76 126.921 -1120.2 ENERGY: 3855400 6298.3381 12277.5328 5066.7073 261.3771 -113505.5577 1347.0287 1.1081 0.0000 35212.8219 -53040.6437 308.5128 -88253.4656 -52848.1057 309.5627 -11925.6094 112.8542 455464.9311 -9.8895 -5.6593 SMD 3855500 -4.89235 -7.57928 -33.1859 -0 -0 3.10221 PRESSURE: 3855500 -11926.6 92.4771 487.958 92.4771 -12375.9 182.102 504.19 181.28 -13740.9 GPRESSURE: 3855500 322.84 230.724 284.486 181.584 103.33 362.237 522.207 265.04 -1626.33 PRESSAVG: 3855500 662.088 -18.578 173.006 -18.578 393.474 185.409 189.229 185.09 -1094.06 GPRESSAVG: 3855500 666.682 -25.7616 162.174 -21.0404 396.733 172.311 191.717 182.299 -1097.3 ENERGY: 3855500 6382.0956 12310.5064 4994.6801 233.0935 -113367.4516 1123.7567 2.0782 0.0000 35292.4615 -53028.7796 309.2106 -88321.2411 -52840.6164 309.3187 -12681.1244 -400.0521 456390.4608 -12.8345 -11.2963 SMD 3855600 -4.89102 -7.60745 -33.1596 0 0 -6.39206 PRESSURE: 3855600 -11320.6 326.291 -85.8262 326.291 -11991.4 -28.1084 -74.9868 -39.9715 -13433.3 GPRESSURE: 3855600 952.946 154.181 -88.0022 144.592 476.167 173.236 -21.8699 208.498 -1307.88 PRESSAVG: 3855600 727.444 -0.281146 211.529 -0.281146 460.026 204.068 226.557 195.915 -1131.26 GPRESSAVG: 3855600 715.103 2.45802 213.602 0.763968 458.548 211.211 225.058 199.964 -1128.72 ENERGY: 3855600 6424.7910 12335.3635 4949.5153 270.0118 -113477.3708 1375.8557 2.4693 0.0000 35134.0248 -52985.3394 307.8225 -88119.3641 -52804.3665 310.1776 -12248.4223 40.4100 455148.0513 18.7374 14.9762 SMD 3855700 -5.06225 -6.95807 -33.4255 -0 -0 85.6446 PRESSURE: 3855700 -11634.8 192.585 245.811 192.585 -11728.6 151.14 259.951 139.852 -13459.6 GPRESSURE: 3855700 576.504 142.6 269.912 102.813 590.721 289.042 281.868 80.9962 -1228.2 PRESSAVG: 3855700 712.77 -1.40083 202.97 -1.40083 528.088 159.079 215.432 145.834 -1139.6 GPRESSAVG: 3855700 717.353 2.06165 207.996 1.12524 530.183 152.632 216.982 145.718 -1144.92 ENERGY: 3855700 6355.6242 12293.6035 4990.3064 249.9777 -113238.8478 1202.3113 1.7178 0.0000 35276.6964 -52868.6105 309.0725 -88145.3069 -52678.4257 309.7647 -12274.3307 -20.3248 456190.7622 33.7516 34.2057 SMD 3855800 -5.24476 -6.65926 -33.629 -0 -0 155.996 PRESSURE: 3855800 -11908.6 16.895 695.186 16.895 -11958.9 110.794 705.479 98.7863 -12681.4 GPRESSURE: 3855800 680.805 -11.4548 345.135 -79.2136 510.909 129.513 680.09 172.188 -696.73 PRESSAVG: 3855800 627.674 -0.845038 217.087 -0.845038 465.762 118.326 227.377 107.752 -1037.14 GPRESSAVG: 3855800 635.517 -3.02536 205.84 1.27444 459.331 128.944 234.268 100.684 -1035.27 ENERGY: 3855800 6350.8928 12197.3112 5026.0902 238.6971 -113538.5753 1336.8163 1.3664 0.0000 35517.6129 -52869.7885 311.1832 -88387.4014 -52688.5216 309.8372 -12182.9572 164.9947 455348.0997 18.7647 19.8600 SMD 3855900 -4.87583 -6.07821 -33.1785 0 0 -0.854319 PRESSURE: 3855900 -11950.3 182.844 518.148 182.844 -11856.8 -278.392 534.706 -287.602 -13676.9 GPRESSURE: 3855900 611.472 63.0586 332.889 -19.4124 484.33 -183.458 235.715 -30.2361 -1590.03 PRESSAVG: 3855900 624.737 -126.146 151.704 -126.146 446.916 189.292 168.366 179.352 -1048.57 GPRESSAVG: 3855900 611.826 -126.592 155.89 -132.586 446.272 186.937 173.816 178.696 -1052.59 ENERGY: 3855900 6484.1483 12114.5875 5033.0510 252.9380 -113051.1364 1034.4735 2.1382 0.0000 35218.7354 -52911.0643 308.5647 -88129.7998 -52722.8786 309.1426 -12494.6450 -164.7431 456437.1428 7.6957 1.8355 SMD 3856000 -4.88138 -5.51149 -33.1455 0 0 -12.6653 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3856000 -11512.5 -70.9012 272.789 -70.9012 -12456.4 67.8725 272.536 52.0591 -13645.4 GPRESSURE: 3856000 658.947 100.342 23.2583 -173.773 -229.087 33.3596 -18.3557 -87.0419 -1520.06 PRESSAVG: 3856000 659.203 -1.58191 93.832 -1.58191 390.427 121.073 98.9766 108.853 -984.877 GPRESSAVG: 3856000 662.137 -7.09835 98.9144 7.07378 389.536 114.06 90.9802 116.044 -980.707 TIMING: 3856000 CPU: 2065.93, 0.0233423/step Wall: 2065.93, 0.0233423/step, 0.933693 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3856000 6349.5645 12264.0773 5000.3511 247.3669 -112868.1396 811.1038 1.3774 0.0000 35259.6509 -52934.6476 308.9231 -88194.2985 -52747.2912 309.3850 -12538.1378 -363.3986 456265.5671 21.5840 23.6553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3856000 WRITING COORDINATES TO DCD FILE AT STEP 3856000 WRITING COORDINATES TO RESTART FILE AT STEP 3856000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3856000 FINISHED WRITING RESTART VELOCITIES SMD 3856100 -4.72983 -5.9429 -33.3425 -0 -0 55.4124 PRESSURE: 3856100 -11599.1 70.0263 274.887 70.0263 -11368.9 63.9805 279.013 48.5152 -12963.9 GPRESSURE: 3856100 626.189 185.591 135.054 30.1941 675.846 -37.7775 390.85 -218.268 -991.794 PRESSAVG: 3856100 658.927 -40.4086 78.4584 -40.4086 432.43 105.049 79.9933 87.9051 -1156.84 GPRESSAVG: 3856100 659.24 -37.9607 75.7517 -41.1492 429.985 99.0073 73.0524 80.1261 -1155.04 ENERGY: 3856100 6307.4756 12185.6908 5032.6242 232.7248 -113223.6353 1164.4083 2.7546 0.0000 35291.1449 -53006.8122 309.1991 -88297.9570 -52818.5410 309.3622 -11977.2780 103.4134 456322.3033 -21.8273 -21.9392 SMD 3856200 -5.04388 -5.90589 -33.4987 -0 -0 109.32 PRESSURE: 3856200 -11119.9 -80.8938 17.1735 -80.8938 -11599.3 -227.247 22.103 -238.253 -13190.6 GPRESSURE: 3856200 1266.71 52.831 87.466 108.274 1060.38 -170.646 199.885 -111.087 -1077.86 PRESSAVG: 3856200 650.847 -85.1731 48.0399 -85.1731 551.357 74.6309 52.777 62.362 -1146.7 GPRESSAVG: 3856200 647.308 -76.1805 55.1378 -92.3034 555.27 81.9381 68.2387 69.9386 -1144.36 ENERGY: 3856200 6413.8285 12239.5090 4998.6374 240.6398 -113752.0653 1587.9494 3.1794 0.0000 35281.7371 -52986.5847 309.1166 -88268.3218 -52810.9408 309.5722 -11969.9564 416.4107 454963.4083 18.5014 19.4044 LDB: ============= START OF LOAD BALANCING ============== 2078.81 LDB: ============== END OF LOAD BALANCING =============== 2078.81 SMD 3856300 -5.43725 -5.83562 -33.6239 -0 -0 152.469 PRESSURE: 3856300 -11301.2 -0.958235 -197.631 -0.958234 -12211.8 -305.922 -192.247 -314.458 -13334.8 GPRESSURE: 3856300 811.11 136.73 -111.064 -95.3932 160.284 -283.891 35.2494 -242.181 -1380.26 PRESSAVG: 3856300 677.618 -143.859 35.9005 -143.859 428.549 -93.4404 43.0088 -101.778 -1198.61 GPRESSAVG: 3856300 685.025 -156.069 39.884 -149.183 425.482 -90.7056 34.3469 -98.9077 -1204.23 ENERGY: 3856300 6407.4552 12181.2270 5015.3578 260.0117 -113192.2314 1079.2018 2.3544 0.0000 35287.6048 -52959.0187 309.1680 -88246.6234 -52770.7038 309.1732 -12282.5820 -136.2881 456492.8150 -30.8158 -31.2422 LDB: ============= START OF LOAD BALANCING ============== 2081.16 LDB: TIME 2081.16 LOAD: AVG 1.62565 MAX 1.70228 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33608 LDB: TIME 2081.16 LOAD: AVG 1.62565 MAX 1.70228 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33608 LDB: ============== END OF LOAD BALANCING =============== 2081.16 SMD 3856400 -4.99324 -5.72674 -33.1967 -0 -0 3.70602 PRESSURE: 3856400 -11456.3 -114.433 179.004 -114.433 -11742.8 50.0045 177.559 44.5284 -13693.2 GPRESSURE: 3856400 592.973 -50.7142 165.996 -98.9437 444.273 50.3999 109.32 -68.8518 -1385.92 PRESSAVG: 3856400 768.915 10.5031 191.442 10.5031 471.709 25.1179 191.737 21.3322 -1209.87 GPRESSAVG: 3856400 769.127 25.4164 174.641 3.80152 470.344 22.3913 190.845 21.0998 -1207.08 ENERGY: 3856400 6337.2510 12304.4049 5006.6744 257.1565 -113156.7792 1084.9834 1.7411 0.0000 35166.4075 -52998.1604 308.1062 -88164.5680 -52812.6433 308.8191 -12297.4393 -116.2251 456197.1660 10.2525 10.7953 SMD 3856500 -4.97351 -5.63092 -33.0437 0 0 -49.7912 PRESSURE: 3856500 -10938.2 -148.36 395.841 -148.36 -12097 299.483 397.293 288.191 -13669.2 GPRESSURE: 3856500 1172.59 -146.283 335.834 -55.1444 53.8438 136.379 389.439 196.056 -1220.68 PRESSAVG: 3856500 736.825 -88.1144 66.994 -88.1144 491.045 38.9608 67.15 30.7394 -1147.65 GPRESSAVG: 3856500 742.053 -101.4 76.042 -77.3744 499.963 38.1144 69.8801 33.1477 -1148.34 ENERGY: 3856500 6333.6365 12283.9477 5010.6501 241.5182 -113159.6302 1092.2830 1.3073 0.0000 35187.2716 -53009.0158 308.2890 -88196.2874 -52816.4440 309.1947 -12234.7750 1.9159 456349.0966 26.7387 31.2266 SMD 3856600 -5.57172 -5.30506 -33.387 -0 -0 69.137 PRESSURE: 3856600 -11583.4 42.6681 93.3053 42.6681 -11369.6 324.572 94.5645 307.408 -13317.4 GPRESSURE: 3856600 789 -64.1694 178.89 36.8847 633.636 228.645 257.174 127.917 -1145.54 PRESSAVG: 3856600 821.58 -45.4133 167.793 -45.4133 349.274 199.865 168.567 183.132 -1189.36 GPRESSAVG: 3856600 811.853 -42.5503 168.785 -43.745 349.243 201.732 166.773 178.797 -1187.59 ENERGY: 3856600 6403.4805 12384.8343 5023.7236 245.4378 -113394.9092 1202.3626 2.3393 0.0000 35132.7523 -52999.9789 307.8113 -88132.7312 -52812.4176 308.3812 -12090.1447 92.3670 455232.8996 -6.1691 -8.8314 SMD 3856700 -5.51455 -5.59123 -33.1616 0 0 -9.52869 PRESSURE: 3856700 -10703 -137.091 -142.21 -137.091 -11565 396.657 -145.247 382.599 -13040.9 GPRESSURE: 3856700 1515.45 -216.892 21.4643 -67.7376 988.266 384.241 -18.4802 404.483 -749.302 PRESSAVG: 3856700 835.775 -50.9681 32.6869 -50.9681 393.198 79.1911 30.2617 63.6704 -1237.76 GPRESSAVG: 3856700 836.413 -56.9423 36.5208 -49.3246 398.941 76.6038 24.6857 67.3763 -1237.86 ENERGY: 3856700 6365.4667 12420.1569 5063.5930 254.3899 -113687.5804 1363.2329 2.6762 0.0000 35208.5298 -53009.5351 308.4752 -88218.0649 -52826.8086 309.3337 -11769.6231 584.8034 454822.6695 -2.9279 -0.8367 SMD 3856800 -5.75011 -5.76149 -33.1697 0 0 -7.06074 PRESSURE: 3856800 -11440.6 236.986 -168.808 236.986 -11883.7 -114.907 -168.752 -127.742 -13272.5 GPRESSURE: 3856800 973.612 14.4277 -156.539 -91.5121 522.633 33.2848 -106.065 72.6608 -1384.09 PRESSAVG: 3856800 746.668 -24.1936 90.0537 -24.1936 405.884 172.561 86.7716 157.315 -1141.87 GPRESSAVG: 3856800 756.006 -24.8949 77.1713 -30.0828 397.554 170.63 91.4458 150.73 -1144.25 ENERGY: 3856800 6338.5747 12254.7384 5015.1159 251.6151 -113323.0489 1158.3413 3.3919 0.0000 35270.9116 -53030.3600 309.0218 -88301.2716 -52842.5817 309.2983 -12198.9310 37.3851 455563.7024 3.5614 3.1041 SMD 3856900 -5.29432 -5.52524 -33.1184 0 0 -25.2099 PRESSURE: 3856900 -11063 -34.9079 245.411 -34.9079 -11748 274.769 242.138 267.266 -13201.6 GPRESSURE: 3856900 931.052 45.7838 382.777 -93.1261 429.132 333.188 217.339 238.751 -1122.2 PRESSAVG: 3856900 763.999 -89.9288 105.345 -89.9288 355.916 141.174 103.887 129.895 -1145.47 GPRESSAVG: 3856900 753.814 -89.1095 115.521 -99.0819 358.423 148.48 105.413 130.638 -1146.45 ENERGY: 3856900 6327.4473 12309.4609 5028.2138 267.2285 -113187.8709 1097.8274 1.3810 0.0000 35162.6394 -52993.6727 308.0732 -88156.3121 -52809.8813 309.0814 -12004.1948 79.3278 455428.1404 -8.5181 -11.4060 SMD 3857000 -5.11551 -5.36501 -32.9065 0 0 -99.1725 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3857000 -11698.2 -141.223 382.159 -141.223 -11985.7 -33.7647 372.667 -44.0623 -13575.2 GPRESSURE: 3857000 211.701 -182.098 310.709 -215.085 232.623 97.8801 203.081 79.495 -1637.06 PRESSAVG: 3857000 823.622 -112.519 188.318 -112.519 263.302 209.071 179.952 198.709 -1184.89 GPRESSAVG: 3857000 827.946 -96.2883 183.849 -107.524 266.073 204.292 187.256 193.904 -1184.67 TIMING: 3857000 CPU: 2089.4, 0.0234653/step Wall: 2089.4, 0.0234653/step, 0.932095 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3857000 6387.9976 12320.2348 5024.1539 240.8694 -113091.9880 981.3963 1.7099 0.0000 35178.6864 -52956.9396 308.2138 -88135.6261 -52775.7785 309.1969 -12419.6915 -397.5799 456346.6263 -32.6550 -30.2186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3857000 WRITING COORDINATES TO DCD FILE AT STEP 3857000 WRITING COORDINATES TO RESTART FILE AT STEP 3857000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3857000 FINISHED WRITING RESTART VELOCITIES SMD 3857100 -5.15801 -5.04778 -32.9382 0 0 -88.5266 PRESSURE: 3857100 -11832.8 140.661 -236.596 140.661 -11896 -84.3602 -242.643 -95.5053 -13692.9 GPRESSURE: 3857100 344.309 -242.394 -144.26 -213.617 103.43 -12.5643 -156.075 16.8335 -1617 PRESSAVG: 3857100 727.71 -123.947 112.054 -123.947 283.267 121.135 90.6403 97.2672 -1067.03 GPRESSAVG: 3857100 730.105 -143.221 115.242 -114.992 283.399 114.896 94.1457 96.6351 -1068.73 ENERGY: 3857100 6394.6552 12265.5845 4995.6177 250.5155 -113092.4781 978.8956 1.7860 0.0000 35274.8662 -52930.5574 309.0564 -88205.4235 -52746.3237 309.7890 -12473.8931 -389.7519 456769.0662 -18.6835 -18.4078 SMD 3857200 -5.24101 -5.29814 -33.0932 0 0 -35.0022 PRESSURE: 3857200 -10888.6 10.7518 244.365 10.7518 -11737.8 218.002 242.427 212.418 -12816.4 GPRESSURE: 3857200 1339.86 -237.721 187.068 -333.969 702.159 152.096 109.681 249.161 -539.803 PRESSAVG: 3857200 738.359 -92.8977 106.568 -92.8977 252.427 96.8286 102.317 88.5165 -1032.85 GPRESSAVG: 3857200 738.864 -81.0674 103.928 -99.9999 242.927 110.785 90.9634 89.9348 -1030.31 ENERGY: 3857200 6399.1318 12237.0413 5023.0552 256.2618 -113533.6937 1419.7680 1.5062 0.0000 35362.1143 -52834.8152 309.8209 -88196.9294 -52658.6717 310.5512 -11814.2851 500.7392 455526.7810 -14.0216 -16.1734 SMD 3857300 -4.97732 -5.55208 -33.3219 -0 -0 44.099 PRESSURE: 3857300 -11933.2 392.204 128.536 392.204 -12548.4 159.263 126.039 155.112 -13744.7 GPRESSURE: 3857300 451.833 134.914 125.078 38.2152 -36.305 145.428 -13.6823 175.297 -1562.26 PRESSAVG: 3857300 765.12 -0.780466 175.392 -0.780466 262.182 141.432 173.449 136.604 -1053.52 GPRESSAVG: 3857300 773.034 0.73067 178.899 5.71814 263.054 129.893 170.552 139.62 -1051.5 ENERGY: 3857300 6338.3557 12397.1478 4976.5790 233.3280 -113208.1946 1013.9214 2.4989 0.0000 35443.9061 -52802.4576 310.5375 -88246.3637 -52615.3049 310.5279 -12742.1129 -382.2437 456459.7994 -8.7393 -5.1364 SMD 3857400 -5.44877 -5.67654 -33.0777 0 0 -41.1064 PRESSURE: 3857400 -10978.5 161.58 47.569 161.58 -12168.4 537.714 42.2882 523.257 -12823.9 GPRESSURE: 3857400 997.985 206.46 -104.087 156.738 397.554 299.369 -51.8457 408.888 -901.942 PRESSAVG: 3857400 758.134 21.5206 64.7475 21.5206 184.811 121.791 61.1292 113.241 -1022.68 GPRESSAVG: 3857400 744.76 23.4419 58.0409 23.6329 197.021 126.838 69.5891 109.364 -1033.56 ENERGY: 3857400 6350.1198 12315.2077 5006.3204 238.9893 -113064.6569 1059.6011 1.9102 0.0000 35340.9911 -52751.5174 309.6358 -88092.5085 -52571.4523 310.4165 -11990.2551 164.5325 457259.0775 -26.5797 -30.5931 SMD 3857500 -5.51292 -6.05617 -32.9497 0 0 -85.9237 PRESSURE: 3857500 -11348.7 -109.766 -193.794 -109.766 -12195.8 115.966 -196.286 88.1326 -13367.2 GPRESSURE: 3857500 711.315 71.915 -250.175 -6.50137 200.288 -22.5607 -90.5582 33.0748 -1306.55 PRESSAVG: 3857500 833.505 -6.92275 27.4499 -6.92275 268.147 50.1855 23.4237 28.5227 -1035.54 GPRESSAVG: 3857500 829.315 -7.60597 32.2041 -13.9879 259.88 43.7559 27.8608 30.8392 -1028.59 ENERGY: 3857500 6343.6864 12195.8496 5042.9998 255.9962 -113059.3533 993.2534 3.2678 0.0000 35428.8315 -52795.4687 310.4054 -88224.3002 -52606.7995 310.3019 -12303.9142 -131.6488 457482.0494 22.0376 20.2010 SMD 3857600 -5.75682 -6.02077 -33.1252 0 0 -25.2907 PRESSURE: 3857600 -10956.5 -413.881 -58.0472 -413.881 -11840.6 -98.2033 -59.692 -121.77 -12819.1 GPRESSURE: 3857600 1020.23 -217.674 40.2859 -93.5445 552.745 -89.4576 -76.9518 43.7269 -856.672 PRESSAVG: 3857600 791.313 25.161 39.3445 25.161 198.536 -39.3526 37.9957 -65.5317 -1046.45 GPRESSAVG: 3857600 800.524 19.087 37.1623 35.4782 196.244 -27.1993 31.7779 -68.1322 -1038.37 ENERGY: 3857600 6389.7505 12249.4742 4957.8532 256.4953 -113370.4879 1223.2540 1.8378 0.0000 35487.6771 -52804.1458 310.9210 -88291.8229 -52622.7575 310.4837 -11872.0792 238.7682 457190.3646 -18.8680 -13.8659 SMD 3857700 -5.62786 -5.84691 -33.2459 -0 -0 16.3056 PRESSURE: 3857700 -11440.9 86.0147 232.803 86.0147 -12373.7 134.432 228.44 106.633 -13148.4 GPRESSURE: 3857700 647.361 78.2238 -115.101 37.3651 -8.56621 -27.7648 -16.2021 86.079 -1197.56 PRESSAVG: 3857700 771.408 -50.9399 151.064 -50.9399 274.464 1.52018 147.771 -24.655 -1017.7 GPRESSAVG: 3857700 771.23 -47.7549 156.099 -55.7021 275.721 -6.52282 145.178 -18.7921 -1025.25 ENERGY: 3857700 6356.6459 12172.6617 5035.2348 277.6479 -112946.9426 899.2760 2.2189 0.0000 35430.2038 -52773.0537 310.4174 -88203.2575 -52587.0764 310.7958 -12320.9784 -186.2549 457403.4379 9.3912 7.2352 SMD 3857800 -5.80082 -5.6066 -33.4577 -0 -0 89.5405 PRESSURE: 3857800 -11954.6 -388.955 668.56 -388.955 -12259.4 120.289 668.964 108.686 -13415.4 GPRESSURE: 3857800 119.253 -141.37 294.095 -107.695 217.98 86.3837 273.434 37.584 -1241.67 PRESSAVG: 3857800 637.068 -56.6109 171.548 -56.6109 278.844 101.928 171.125 81.4416 -909.182 GPRESSAVG: 3857800 633.67 -64.2208 163.443 -60.4647 279.548 113.287 176.713 82.4449 -903.632 ENERGY: 3857800 6409.1579 12381.4944 5052.2683 250.4683 -113081.2414 906.3579 1.4006 0.0000 35302.3040 -52777.7900 309.2968 -88080.0940 -52594.5654 309.9954 -12543.1488 -301.4798 455839.5019 2.2432 3.1955 SMD 3857900 -6.06976 -5.41382 -33.2934 -0 -0 32.0829 PRESSURE: 3857900 -11660.5 -103.389 372.257 -103.389 -12341 -240.612 365.487 -248.092 -12749.1 GPRESSURE: 3857900 599.025 -31.8332 191.317 -26.2089 170.886 -294.011 273.923 -126.559 -679.596 PRESSAVG: 3857900 549.271 -176.723 133.169 -176.723 339.255 145.698 130.353 138.663 -859.523 GPRESSAVG: 3857900 550.648 -175.191 148.557 -170.923 347.772 132.07 111.792 133.704 -854.691 ENERGY: 3857900 6361.5456 12278.7632 5012.8739 245.3110 -112881.7367 939.8511 1.7508 0.0000 35257.6876 -52783.9533 308.9059 -88041.6410 -52593.4399 310.0285 -12250.2108 30.1049 455723.7478 9.6674 14.5764 SMD 3858000 -6.01559 -6.01478 -33.3516 -0 -0 51.9864 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3858000 -11688.4 -178.289 159.537 -178.289 -11991.1 11.3769 151.991 2.9026 -12421.5 GPRESSURE: 3858000 836.492 72.1527 38.352 -194.275 419.622 -131.859 177.594 -12.4712 -477.566 PRESSAVG: 3858000 588.342 -39.4236 184.14 -39.4236 320.484 181.032 174.748 172.994 -906.552 GPRESSAVG: 3858000 586.356 -34.6839 177.784 -47.0779 311.205 180.322 178.953 178.021 -915.322 TIMING: 3858000 CPU: 2112.82, 0.023419/step Wall: 2112.82, 0.023419/step, 0.923749 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3858000 6345.2168 12299.1185 5043.6760 230.3571 -113373.8456 1242.9813 2.8066 0.0000 35506.0985 -52703.5907 311.0824 -88209.6892 -52517.5864 310.7798 -12033.6575 259.5160 455703.3321 0.7579 -5.9205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3858000 WRITING COORDINATES TO DCD FILE AT STEP 3858000 WRITING COORDINATES TO RESTART FILE AT STEP 3858000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3858000 FINISHED WRITING RESTART VELOCITIES SMD 3858100 -6.02723 -5.98557 -33.6538 -0 -0 156.617 PRESSURE: 3858100 -11923.9 -35.4075 257.117 -35.4075 -12545.2 287.279 256.145 284.321 -12925.4 GPRESSURE: 3858100 218.606 -144.452 144.451 -3.74303 -72.3605 219.594 217.618 111.319 -1064.17 PRESSAVG: 3858100 594.114 -1.09873 38.4861 -1.09873 414.02 219.169 33.2063 215.595 -913.736 GPRESSAVG: 3858100 593.178 -5.4772 35.0169 4.39453 408.894 227.923 38.6031 202.456 -919.944 ENERGY: 3858100 6516.8540 12191.9245 5092.6375 249.4887 -113297.8760 1059.6689 2.5339 0.0000 35439.5874 -52745.1811 310.4996 -88184.7685 -52557.6138 311.6277 -12464.8508 -305.9744 455940.3328 31.4661 27.3759 SMD 3858200 -5.84843 -5.89946 -33.4594 -0 -0 88.7287 PRESSURE: 3858200 -11685 -173.346 323.45 -173.346 -11540 -20.9235 318.505 -21.1894 -12651.9 GPRESSURE: 3858200 304.509 -244.02 166.555 -132.877 211.822 -119.057 281.237 -88.9812 -991.172 PRESSAVG: 3858200 661.268 -71.502 144.052 -71.502 350.847 176.73 140.785 176.764 -1009.88 GPRESSAVG: 3858200 657.037 -74.0147 145.602 -74.9737 351.18 171.316 143.65 187.026 -1000.86 ENERGY: 3858200 6405.5895 12276.3085 5055.0911 237.3795 -113076.4289 1031.5620 0.8751 0.0000 35256.6016 -52813.0216 308.8964 -88069.6232 -52622.8830 310.3622 -11958.9594 -158.2803 457087.3210 0.7434 2.4530 SMD 3858300 -5.68057 -5.58682 -33.516 -0 -0 108.054 PRESSURE: 3858300 -11190.8 -225.523 343.816 -225.523 -11603.4 38.059 337.916 23.2704 -12605.5 GPRESSURE: 3858300 756.783 -168.111 400 -259.112 492.792 14.7358 331.827 167.728 -771.045 PRESSAVG: 3858300 603.933 -55.2553 200.53 -55.2553 291.012 54.9875 196.793 45.8324 -922.476 GPRESSAVG: 3858300 615.409 -49.0321 198.075 -57.7492 299.034 58.2392 196.221 47.2886 -928.163 ENERGY: 3858300 6374.5857 12265.5345 5084.9097 250.0486 -113223.4916 1178.1895 2.2127 0.0000 35209.0094 -52859.0014 308.4794 -88068.0109 -52671.5182 309.7267 -11799.8959 159.5099 456329.8980 -9.1767 -4.5736 SMD 3858400 -5.99817 -5.93555 -33.8387 -0 -0 219.8 PRESSURE: 3858400 -11509.4 149.274 391.367 149.274 -11564.5 -722.981 391.304 -742.157 -13680.5 GPRESSURE: 3858400 665.194 -90.573 117.078 -89.1258 430.741 -351.263 281.889 -442.751 -1311.14 PRESSAVG: 3858400 632.134 -54.0948 261.725 -54.0948 249.226 -26.1239 258.861 -39.6187 -928.826 GPRESSAVG: 3858400 634.139 -54.559 262.551 -41.4925 250.23 -17.4236 260.672 -34.2308 -922.871 ENERGY: 3858400 6386.5219 12220.8450 5058.8815 258.6852 -113018.0336 863.8971 1.7572 0.0000 35360.3840 -52867.0616 309.8057 -88227.4457 -52674.4219 309.4416 -12251.4699 -71.7337 456353.2124 -15.8222 -12.8342 SMD 3858500 -6.06702 -5.62993 -33.715 -0 -0 176.471 PRESSURE: 3858500 -11426.7 148.237 16.5188 148.237 -11326.6 -176.943 20.3649 -189.077 -13314.7 GPRESSURE: 3858500 838.886 7.93882 10.2097 -3.63363 762.496 -33.1788 110.483 -4.92435 -1174.03 PRESSAVG: 3858500 640.777 26.2972 190.977 26.2972 388.973 -4.24162 192.572 -22.0273 -1084.71 GPRESSAVG: 3858500 637.307 17.3232 190.68 17.9375 386.308 -14.1464 185.055 -29.2553 -1081.01 ENERGY: 3858500 6365.8504 12384.5422 5119.7252 246.8838 -113386.6404 1168.7439 1.2527 0.0000 35260.0280 -52839.6141 308.9264 -88099.6421 -52662.8942 309.5102 -12022.6661 142.4491 454755.7791 -18.3191 -19.1320 SMD 3858600 -6.34133 -6.01789 -33.332 -0 -0 43.0809 PRESSURE: 3858600 -11527.6 -164.366 360.094 -164.366 -11921.7 -10.8513 360.837 -24.0255 -12957.9 GPRESSURE: 3858600 646.589 15.9428 276.85 -185.554 466.243 -10.2446 260.625 -83.5028 -1020.02 PRESSAVG: 3858600 623.321 24.4355 156.046 24.4355 316.335 6.70301 155.619 -9.22292 -980.412 GPRESSAVG: 3858600 630.128 35.2018 151.541 24.3392 313.001 6.65325 157.439 -14.5964 -987.367 ENERGY: 3858600 6425.4988 12403.7241 5024.1842 259.8778 -113218.1223 1057.8138 0.5868 0.0000 35210.3603 -52836.0764 308.4913 -88046.4368 -52652.8883 310.2333 -12135.7493 30.9367 455842.3024 -13.5855 -14.7457 SMD 3858700 -6.19823 -5.66257 -33.559 -0 -0 121.596 PRESSURE: 3858700 -12232.8 197.882 341.436 197.882 -11802.8 117.484 344.932 103.367 -12713.6 GPRESSURE: 3858700 202.74 -95.0319 452.162 219.887 397.518 -66.3778 449.915 255.035 -1023 PRESSAVG: 3858700 649.297 102.99 140.677 102.99 447.624 107.63 139.798 94.5196 -1016.71 GPRESSAVG: 3858700 640.404 91.1504 144.027 108.045 455.341 104.87 141.053 111.478 -1011.25 ENERGY: 3858700 6337.8153 12256.3999 5030.3242 250.5109 -113251.8206 1152.4645 0.7244 0.0000 35270.8343 -52952.7471 309.0211 -88223.5814 -52775.8353 310.4479 -12249.7366 -140.9142 456201.3892 26.7358 28.1661 SMD 3858800 -5.82223 -5.42202 -33.8747 -0 -0 230.916 PRESSURE: 3858800 -11729.7 176.942 217.27 176.942 -11654.4 -225.484 221.071 -240.937 -12860.2 GPRESSURE: 3858800 824.699 140.025 250.85 6.71209 794.651 -265.901 223.513 -333.76 -775.755 PRESSAVG: 3858800 597.007 -11.7327 176.635 -11.7327 390.556 -41.4761 180.383 -54.5212 -1031.89 GPRESSAVG: 3858800 604.822 -12.1514 170.071 -15.0488 385.925 -36.024 181.291 -69.7024 -1034.29 ENERGY: 3858800 6384.9428 12318.2751 5016.1449 250.0646 -113532.4194 1213.2963 1.0301 0.0000 35334.1463 -53014.5193 309.5758 -88348.6656 -52833.7881 310.1267 -12081.4207 281.1984 455806.7994 -14.7761 -14.5131 SMD 3858900 -5.34604 -5.59375 -33.4715 -0 -0 90.5002 PRESSURE: 3858900 -12015.9 518.929 522.539 518.929 -11869 199.419 535.03 181.041 -12796.4 GPRESSURE: 3858900 336.488 433.606 203.165 306.372 379.466 137.107 349.4 174.826 -871.515 PRESSAVG: 3858900 589.491 121.321 155.4 121.321 360.544 -34.2136 162.847 -50.5931 -997.262 GPRESSAVG: 3858900 579.919 125.146 156.999 121.789 353.572 -33.3954 156.947 -32.4017 -1001.28 ENERGY: 3858900 6342.0353 12247.8753 5010.9225 243.6913 -112959.8230 931.5164 2.3423 0.0000 35119.9381 -53061.5019 307.6991 -88181.4399 -52876.1073 309.1451 -12227.0750 -51.8535 457039.4549 -15.7422 -22.5964 SMD 3859000 -5.08289 -6.28974 -33.6127 -0 -0 139.197 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3859000 -11691.4 257.302 -75.3722 257.302 -12200.6 -57.7408 -67.3854 -85.8564 -12828.7 GPRESSURE: 3859000 449.925 129.182 98.7856 383.515 80.6767 37.835 236.767 -54.8648 -943.604 PRESSAVG: 3859000 580.65 92.1441 246.667 92.1441 342.494 29.4905 257.363 5.75696 -929.64 GPRESSAVG: 3859000 583.407 88.6727 248.676 99.6358 346.984 37.1786 261.62 -3.53192 -931.781 TIMING: 3859000 CPU: 2136.24, 0.0234254/step Wall: 2136.24, 0.0234254/step, 0.917497 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3859000 6311.2343 12153.0394 5010.7521 250.9924 -113360.3033 1201.0781 2.7677 0.0000 35178.5435 -53251.8959 308.2125 -88430.4394 -53057.8684 308.3360 -12240.2311 -137.6672 456595.9490 -2.1657 -0.4633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3859000 WRITING COORDINATES TO DCD FILE AT STEP 3859000 WRITING COORDINATES TO RESTART FILE AT STEP 3859000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3859000 FINISHED WRITING RESTART VELOCITIES SMD 3859100 -5.29408 -6.71741 -33.6971 -0 -0 168.162 PRESSURE: 3859100 -11412.8 4.37674 218.929 4.37674 -11389.6 -303.504 228.804 -332.707 -12674.4 GPRESSURE: 3859100 967.956 108.033 234.233 106.214 635.174 -137.961 320.161 -92.0553 -700.835 PRESSAVG: 3859100 599.09 148.326 148.858 148.326 292.416 100.263 156.153 71.3443 -910.198 GPRESSAVG: 3859100 603.115 148.161 151.154 148.062 294.133 90.9643 152.765 68.1849 -905.364 ENERGY: 3859100 6282.3321 12160.6849 5036.2349 241.8288 -113450.2980 1289.7462 2.8315 0.0000 35185.4446 -53251.1950 308.2730 -88436.6396 -53064.6816 308.5116 -11825.6264 300.7650 455335.9169 -6.2307 -2.7052 SMD 3859200 -5.66305 -7.29221 -33.2803 -0 -0 23.0265 PRESSURE: 3859200 -11857.7 -40.0647 404.607 -40.0647 -12268.1 -14.2715 415.927 -33.1794 -13283.1 GPRESSURE: 3859200 725.771 154.756 343.78 61.2056 135.937 154.966 283.611 295.74 -1054.71 PRESSAVG: 3859200 720.667 76.1213 164.822 76.1213 426.768 94.9925 172.935 73.7703 -1129.13 GPRESSAVG: 3859200 719.999 85.2478 173.977 62.5919 424.078 95.2756 168.771 76.9452 -1120.82 ENERGY: 3859200 6376.5878 12224.2480 4989.6751 235.2309 -113327.7583 1126.8557 2.3975 0.0000 35222.8079 -53149.9553 308.6003 -88372.7632 -52967.4591 308.8758 -12469.6337 -64.3326 455319.2679 6.1005 7.7516 SMD 3859300 -5.18378 -7.68484 -33.3122 -0 -0 33.7815 PRESSURE: 3859300 -11611.3 -188.133 276.091 -188.133 -11935.2 150.404 283.948 133.136 -12670.9 GPRESSURE: 3859300 1098.4 76.9499 107.86 46.0057 720.028 98.1636 33.1876 159.719 -642.624 PRESSAVG: 3859300 719.578 11.541 71.6711 11.541 251.377 -7.52315 81.7129 -26.169 -1029.23 GPRESSAVG: 3859300 719.177 4.53292 65.3199 14.8632 256.787 -8.4758 80.31 -27.2526 -1036.33 ENERGY: 3859300 6409.5496 12214.4066 5069.4571 258.1285 -113838.9159 1484.6010 2.6082 0.0000 35288.3739 -53111.7911 309.1748 -88400.1649 -52929.6019 309.0044 -12072.4582 391.9343 454479.4644 -19.4245 -20.1219 SMD 3859400 -5.03588 -7.96476 -33.5855 -0 -0 128.379 PRESSURE: 3859400 -12098 -87.2195 64.8123 -87.2195 -12374.5 73.8465 80.5604 51.3834 -13556.9 GPRESSURE: 3859400 137.548 6.34597 -179.188 69.7115 -19.117 77.1001 83.494 52.8421 -1498.59 PRESSAVG: 3859400 706.811 30.142 94.7317 30.142 334.42 89.3672 107.752 70.1592 -1070.31 GPRESSAVG: 3859400 699.953 32.6535 83.3514 32.8459 326.233 92.6935 112.031 65.6547 -1068.22 ENERGY: 3859400 6456.9724 12112.3374 5090.8338 227.5023 -113203.0791 899.5158 3.4225 0.0000 35240.8558 -53171.6393 308.7585 -88412.4951 -52978.6155 308.9245 -12676.4870 -460.0517 456059.0232 -9.6934 -14.0121 SMD 3859500 -4.8296 -7.62172 -33.2533 -0 -0 12.6251 PRESSURE: 3859500 -11714.9 -190.079 -229.856 -190.079 -11534.7 59.8967 -214.366 46.634 -13446.9 GPRESSURE: 3859500 781.56 -239.418 -171.69 -138.988 567.587 39.8284 -134.054 -84.2439 -1192.74 PRESSAVG: 3859500 661.858 -7.31307 85.2279 -7.31307 389.092 50.3498 99.9195 31.4092 -1032.43 GPRESSAVG: 3859500 663.546 -1.64243 97.6128 -24.481 395.932 44.6425 95.9941 22.1482 -1036 ENERGY: 3859500 6388.1190 12229.1148 5045.2647 258.4866 -113160.1533 1018.4241 1.7804 0.0000 35176.0675 -53042.8962 308.1908 -88218.9637 -52859.7823 308.8554 -12232.1739 52.1373 455729.1917 6.1730 7.8261 SMD 3859600 -5.06182 -7.43999 -33.0647 0 0 -53.266 PRESSURE: 3859600 -11743.4 -59.5888 413.164 -59.5888 -11906.1 -97.1555 429.396 -115.864 -12840.6 GPRESSURE: 3859600 511.436 2.4943 448.839 -196.782 275.196 -58.7262 547.155 -282.213 -834.104 PRESSAVG: 3859600 554.491 -33.9359 0.33418 -33.9359 530.469 24.6493 15.367 9.21901 -1075.81 GPRESSAVG: 3859600 562.972 -33.034 -4.11865 -21.531 522.761 28.2658 21.6179 32.3328 -1079.62 ENERGY: 3859600 6326.2900 12293.6782 4996.8283 240.3479 -113261.0928 1167.0850 3.5248 0.0000 35267.5135 -52965.8251 308.9920 -88233.3386 -52774.6560 309.5399 -12163.3400 -15.8240 455174.9835 3.0496 2.0369 SMD 3859700 -4.70024 -7.25689 -33.176 0 0 -14.921 PRESSURE: 3859700 -11493.9 -376.377 -10.8939 -376.377 -12123.5 83.7573 2.21829 65.346 -13347.7 GPRESSURE: 3859700 784.365 -591.982 -0.35415 -531.875 326.621 -16.913 -19.7561 -27.5019 -1159.37 PRESSAVG: 3859700 648.132 -50.7965 112.454 -50.7965 475.154 -19.2865 124.962 -35.4423 -1158.9 GPRESSAVG: 3859700 645.993 -54.8092 106.824 -37.7102 476.056 -22.4952 134.141 -41.5119 -1154.78 ENERGY: 3859700 6428.7323 12241.3096 5083.5350 251.2800 -113187.2549 1132.7381 3.2017 0.0000 35138.1471 -52908.3110 307.8586 -88046.4581 -52728.8367 309.7073 -12321.7108 -16.1286 455843.9754 -11.8702 -10.9112 SMD 3859800 -4.961 -6.80962 -33.246 -0 -0 9.04549 PRESSURE: 3859800 -11504.4 300.711 895.627 300.711 -11705.9 -255.666 905.807 -278.646 -13181.3 GPRESSURE: 3859800 475.901 83.3934 773.464 67.0757 601.649 -163.179 620.464 -197.433 -881.405 PRESSAVG: 3859800 721.485 91.0837 146.537 91.0837 382.376 -76.4465 157.039 -94.3517 -1083.62 GPRESSAVG: 3859800 712.572 101.578 151.757 89.8808 386.819 -79.1034 155.113 -92.1135 -1080.24 ENERGY: 3859800 6334.0480 12258.9421 5053.7219 247.2856 -113124.7960 1164.1191 3.0132 0.0000 35264.3695 -52799.2966 308.9645 -88063.6661 -52613.2693 309.0490 -12130.5219 65.3813 454878.5138 6.7471 6.3852 SMD 3859900 -5.11513 -6.6209 -33.757 -0 -0 186.199 PRESSURE: 3859900 -11422.9 85.7643 439.675 85.7643 -11829 -284.417 448.493 -307.496 -13566.4 GPRESSURE: 3859900 648.437 -41.5441 119.754 63.492 405.685 -264.71 259.114 -156.305 -1539.35 PRESSAVG: 3859900 811.003 -45.1399 257.508 -45.1399 430.345 29.5189 268.297 6.10887 -1153.52 GPRESSAVG: 3859900 807.329 -46.2789 265.331 -40.8164 430.537 33.9787 273.528 -9.06615 -1158.37 ENERGY: 3859900 6365.4838 12248.2900 5043.3994 254.8639 -113193.2040 1088.7247 2.5558 0.0000 35402.6911 -52787.1954 310.1764 -88189.8865 -52601.4800 309.7866 -12272.7330 -161.7425 455515.9516 29.2755 26.4976 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3860000 -5.17401 -6.6582 -33.5293 -0 -0 106.761 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3860000 -11375.6 -180.7 177.507 -180.7 -12063.3 -164.903 188.143 -193.308 -13256.1 GPRESSURE: 3860000 730.329 -28.5995 38.2626 58.387 339.391 -3.35641 283.874 -128.589 -1158.32 PRESSAVG: 3860000 774.885 32.0744 77.0081 32.0744 411.041 -72.2638 87.2087 -97.6455 -1225.76 GPRESSAVG: 3860000 783.522 26.9379 63.9979 24.7507 407.145 -74.4287 77.3957 -88.8212 -1232.77 TIMING: 3860000 CPU: 2159.7, 0.023452/step Wall: 2159.7, 0.023452/step, 0.912021 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860000 6496.1213 12406.3201 5042.0643 239.0195 -113137.9367 1022.9789 2.8011 0.0000 35157.3461 -52771.2854 308.0268 -87928.6315 -52589.4107 310.3397 -12231.6621 -29.5325 454753.3136 -13.2780 -14.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 WRITING COORDINATES TO DCD FILE AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES SMD 3860100 -5.17607 -6.74141 -33.7094 -0 -0 168.963 PRESSURE: 3860100 -11473.9 -252.078 342.169 -252.078 -10912.4 -332.18 351.081 -358.82 -13315.4 GPRESSURE: 3860100 944.365 -62.6893 424.108 -161.996 1030.81 -194.715 403.353 -244.489 -1256.96 PRESSAVG: 3860100 846.296 -95.6521 109.559 -95.6521 455.792 -96.7875 120.816 -120.304 -1182.91 GPRESSAVG: 3860100 852.118 -95.4659 121.669 -97.4732 456.467 -92.6831 132.543 -116.498 -1182.12 ENERGY: 3860100 6426.8995 12326.5104 5005.5578 264.1393 -113185.9142 1304.0182 2.2662 0.0000 35086.0962 -52770.4265 307.4026 -87856.5228 -52595.8241 310.1885 -11900.5907 239.4062 454946.4895 39.7270 42.1541 SMD 3860200 -5.99046 -6.49609 -34.0107 -0 -0 273.285 PRESSURE: 3860200 -11681.7 45.0927 336.406 45.0927 -12067.7 -493.952 343.547 -516.911 -13670.5 GPRESSURE: 3860200 652.163 28.7577 255.986 -55.8889 224.159 -220.342 188.91 -203.508 -1404.02 PRESSAVG: 3860200 721.715 -10.3809 124.946 -10.3809 446.82 -44.2393 134.617 -68.603 -1313.96 GPRESSAVG: 3860200 712.132 -11.4068 111.062 -7.8291 447.26 -39.2132 123.62 -71.3661 -1306.43 ENERGY: 3860200 6417.5660 12230.7750 5009.7205 246.9398 -113261.2811 1077.0987 1.8712 0.0000 35491.9041 -52785.4058 310.9580 -88277.3098 -52599.5882 310.6749 -12473.2921 -175.8999 455946.0901 -48.4756 -49.0132 LDB: ============= START OF LOAD BALANCING ============== 2172.58 LDB: ============== END OF LOAD BALANCING =============== 2172.58 SMD 3860300 -6.45542 -6.24395 -33.8754 -0 -0 225.948 PRESSURE: 3860300 -11539.2 210.929 255.444 210.929 -11872.3 -45.9067 264.397 -62.0931 -13757.4 GPRESSURE: 3860300 933.673 147.51 128.82 184.755 276.586 207.693 108.901 158.076 -1479.72 PRESSAVG: 3860300 763.986 -0.999801 92.6065 -0.999801 374.711 -52.4494 101.881 -70.9965 -1008.43 GPRESSAVG: 3860300 767.511 1.28487 107.076 -11.0658 375.21 -55.2312 96.4573 -70.4824 -1009.17 ENERGY: 3860300 6430.1305 12237.9689 5038.7950 244.4584 -113247.4460 1207.1658 1.9870 0.0000 35114.4319 -52972.5083 307.6508 -88086.9403 -52793.8745 310.2548 -12389.5949 -89.8215 455231.6948 43.4206 44.5166 LDB: ============= START OF LOAD BALANCING ============== 2174.92 LDB: TIME 2174.92 LOAD: AVG 1.62628 MAX 1.67702 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34187 LDB: TIME 2174.93 LOAD: AVG 1.62628 MAX 1.67702 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34187 LDB: ============== END OF LOAD BALANCING =============== 2174.93 SMD 3860400 -7.02952 -5.86239 -33.739 -0 -0 178.221 PRESSURE: 3860400 -11244 16.1103 212.545 16.1103 -11753.7 -368.652 220.066 -396.518 -13577.9 GPRESSURE: 3860400 1110.42 75.499 -14.4993 -56.3816 647.955 -58.9193 37.368 -215.071 -1398.94 PRESSAVG: 3860400 848.54 -16.3251 149.61 -16.3251 295.378 -106.797 157.542 -126.708 -1152.81 GPRESSAVG: 3860400 846.488 -12.8345 140.489 -13.3983 296.59 -107.48 163.04 -120.667 -1157.84 ENERGY: 3860400 6508.2341 12146.1621 4990.7735 253.1235 -113298.0938 1153.9576 2.0762 0.0000 35197.9001 -53045.8667 308.3821 -88243.7668 -52857.1221 308.4254 -12191.8797 119.8124 455268.3921 -2.9636 -4.9216 SMD 3860500 -7.09896 -6.35192 -33.9098 -0 -0 237.215 PRESSURE: 3860500 -11452 -219.111 214.772 -219.111 -11795.4 -111.432 214.893 -134.341 -13335.5 GPRESSURE: 3860500 608.607 -137.815 13.6847 -269.342 423.707 10.0101 291.206 -175.418 -1154.43 PRESSAVG: 3860500 735.018 -22.3787 128.623 -22.3787 400.501 38.6239 132.879 13.7438 -1162.42 GPRESSAVG: 3860500 729.604 -13.6745 140.33 -19.2548 399.255 30.2394 136.635 6.82702 -1164.49 ENERGY: 3860500 6396.7708 12245.6902 5024.3313 242.0527 -113418.6879 1071.5236 1.5506 0.0000 35391.8454 -53044.9233 310.0813 -88436.7687 -52864.3911 308.4189 -12194.3281 -40.7044 456140.8908 -8.9658 -11.8762 SMD 3860600 -7.26326 -7.15168 -33.6182 -0 -0 135.556 PRESSURE: 3860600 -11793.2 -63.0614 204.24 -63.0614 -11748.6 -17.5993 203.112 -32.5746 -13095.2 GPRESSURE: 3860600 334.246 -108.899 78.2541 -52.7163 371.113 -74.6727 129.555 -180.436 -1050.79 PRESSAVG: 3860600 703.357 7.96228 60.513 7.96228 441.523 -79.9305 60.1674 -99.4093 -1115.62 GPRESSAVG: 3860600 698.393 -12.6206 45.6395 15.5894 441.631 -72.6379 64.0208 -106.508 -1105.46 ENERGY: 3860600 6429.4525 12213.2519 5050.6716 231.5273 -113334.2680 1081.2760 1.8194 0.0000 35318.0434 -53008.2259 309.4347 -88326.2693 -52824.1796 309.4870 -12212.3251 -115.1431 455550.3613 9.7551 11.5219 SMD 3860700 -7.64436 -7.54943 -33.3364 -0 -0 37.3207 PRESSURE: 3860700 -10958.6 41.6784 371.504 41.6784 -11627.3 237.015 377.14 216.69 -13036.3 GPRESSURE: 3860700 1004.94 3.54474 135.337 -94.3181 495.691 165.505 -3.31819 171.51 -1117.93 PRESSAVG: 3860700 704.715 -8.30469 134.082 -8.30469 360.259 -34.7343 135.457 -51.6351 -1111 GPRESSAVG: 3860700 705.917 1.21316 143.268 -21.7253 366.162 -34.3401 128.662 -44.3987 -1117.23 ENERGY: 3860700 6434.6909 12213.7624 5039.3258 235.0162 -113349.8524 1302.0789 2.6993 0.0000 35018.4803 -53103.7983 306.8101 -88122.2787 -52916.7559 309.3992 -11874.0617 127.5660 454870.5640 -15.3436 -15.0510 SMD 3860800 -7.54773 -7.52175 -33.4888 -0 -0 89.9128 PRESSURE: 3860800 -11222.7 49.1857 126.359 49.1857 -11742 46.2611 130.785 28.2532 -13425.3 GPRESSURE: 3860800 1067.95 32.4727 1.51809 -27.9442 417.469 133.232 125.787 50.1936 -1024.74 PRESSAVG: 3860800 849.293 -110.844 122.453 -110.844 402.548 8.1877 128.665 -13.4803 -1166.23 GPRESSAVG: 3860800 855.493 -119.934 120.904 -95.5224 397.809 12.2474 128.035 -13.0778 -1160.94 ENERGY: 3860800 6428.1864 12266.3449 4978.3900 232.4010 -113805.7695 1436.4024 2.0275 0.0000 35279.2104 -53182.8070 309.0945 -88462.0174 -53003.2378 309.3990 -12130.0081 153.5583 454375.0781 28.5363 30.7870 SMD 3860900 -7.43599 -7.53444 -33.1948 0 0 -12.5652 PRESSURE: 3860900 -11198 27.4708 92.3167 27.4708 -11747.8 -68.2122 102.879 -85.696 -13354.4 GPRESSURE: 3860900 742.842 -55.0969 2.62283 23.0497 522.504 -14.5559 -55.3012 -56.5996 -1066.96 PRESSAVG: 3860900 810.515 -0.747179 117.922 -0.747179 341.455 63.532 124.076 48.476 -1112.72 GPRESSAVG: 3860900 810.164 3.98251 112.125 -5.48014 344.054 54.9489 129.148 37.1572 -1109.59 ENERGY: 3860900 6385.5647 12286.4011 5032.3744 243.1444 -113278.5767 981.3209 2.1911 0.0000 35120.4338 -53227.1462 307.7034 -88347.5801 -53047.3743 309.3635 -12100.0422 66.1298 455518.8661 13.0820 14.8745 SMD 3861000 -7.15908 -7.48785 -33.338 -0 -0 36.8341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3861000 -11691.5 230.311 337.761 230.311 -11803.9 -298.155 352.935 -310.196 -13759.4 GPRESSURE: 3861000 605.053 121.438 186.735 77.9446 560.676 -73.3722 85.4072 -124.263 -1315.18 PRESSAVG: 3861000 641.309 -75.097 48.2291 -75.097 457.915 -8.70289 59.6064 -26.6997 -1073.42 GPRESSAVG: 3861000 641.154 -72.9203 55.7979 -78.7063 460.429 -3.60494 59.2856 -15.5706 -1078.72 TIMING: 3861000 CPU: 2183.09, 0.0233997/step Wall: 2183.09, 0.0233997/step, 0.903489 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3861000 6489.5640 12121.4299 5018.7448 252.1192 -113494.1188 1166.4846 3.2020 0.0000 35251.6583 -53190.9159 308.8531 -88442.5742 -53004.6304 309.2530 -12418.2563 -49.8161 455229.8979 8.6029 7.6204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3861000 WRITING COORDINATES TO DCD FILE AT STEP 3861000 WRITING COORDINATES TO RESTART FILE AT STEP 3861000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3861000 FINISHED WRITING RESTART VELOCITIES SMD 3861100 -7.16855 -7.67092 -33.4486 -0 -0 74.9004 PRESSURE: 3861100 -11689.8 -203.641 -55.1398 -203.641 -11968.7 -266.78 -37.7406 -278.638 -13197.7 GPRESSURE: 3861100 728.127 -144.619 -53.5965 -140.337 463.426 -46.624 -205.227 -26.3103 -992.298 PRESSAVG: 3861100 751.539 -13.1452 -11.2784 -13.1452 402.534 50.635 3.76446 39.3775 -1119.93 GPRESSAVG: 3861100 753.139 -18.095 -12.4777 -11.4014 396.85 40.3753 4.25557 35.1233 -1119.59 ENERGY: 3861100 6349.0701 12293.5301 5027.1653 226.5100 -113618.3478 1124.3764 4.0320 0.0000 35359.9210 -53233.7428 309.8016 -88593.6638 -53047.8238 308.7831 -12285.3746 66.4182 455155.5268 11.3804 10.1334 SMD 3861200 -6.97764 -7.60646 -33.4724 -0 -0 82.8209 PRESSURE: 3861200 -12043.3 -179.463 -322.382 -179.463 -12291.2 123.834 -308.89 102.072 -13539.1 GPRESSURE: 3861200 120.696 -66.9092 -227.749 81.9939 66.5011 112.83 -208.876 59.3946 -1394.79 PRESSAVG: 3861200 601.486 -147.363 -21.9626 -147.363 505.296 9.62828 -4.98159 -6.03586 -1079.29 GPRESSAVG: 3861200 602.028 -152.422 -22.512 -142.222 504.656 15.3932 -6.12848 -14.0374 -1075.97 ENERGY: 3861200 6426.9020 12260.9205 5032.6067 234.1912 -113484.2655 1097.7838 4.0041 0.0000 35170.9719 -53256.8853 308.1462 -88427.8572 -53067.9970 309.3091 -12624.5562 -402.5297 455261.1146 9.1652 10.2377 SMD 3861300 -6.4931 -7.37575 -33.6305 -0 -0 137.401 PRESSURE: 3861300 -11966.9 -276.713 -87.7945 -276.713 -11468.2 153.604 -74.6522 125.96 -13071 GPRESSURE: 3861300 124.292 19.0944 -139.097 -238.331 690.42 173.022 -226.505 109.968 -760.258 PRESSAVG: 3861300 515.076 -110.742 78.4028 -110.742 495.06 15.6516 90.5597 -7.91736 -1049.7 GPRESSAVG: 3861300 517.363 -103.072 73.8066 -118.556 497.493 15.751 88.7668 -4.73281 -1058.35 ENERGY: 3861300 6395.7992 12326.6843 4991.0179 255.0941 -113223.2938 965.9405 4.5034 0.0000 35063.5335 -53220.7210 307.2049 -88284.2545 -53035.8661 308.6568 -12168.7356 18.1514 454818.5967 -13.1888 -14.4972 SMD 3861400 -6.42527 -7.9941 -32.8666 0 0 -128.334 PRESSURE: 3861400 -11445.2 -413.966 345.967 -413.966 -11339.3 137.631 360.131 127.484 -13372.8 GPRESSURE: 3861400 836.052 -382.673 423.847 -311.628 665.945 252.8 351.712 125.518 -1103.14 PRESSAVG: 3861400 613.136 -141.186 53.6945 -141.186 473.115 35.2867 67.4287 18.808 -1056.88 GPRESSAVG: 3861400 613.366 -132.457 62.1771 -145.518 473.589 40.7534 68.0792 30.0362 -1051.79 ENERGY: 3861400 6389.2140 12140.5503 5029.1438 255.7949 -113507.6710 1110.7238 3.0842 0.0000 35305.7255 -53273.4344 309.3268 -88579.1599 -53086.3257 309.3989 -12052.4066 132.9515 454052.7471 9.7916 11.7207 SMD 3861500 -7.24423 -8.314 -33.04 0 0 -68.4241 PRESSURE: 3861500 -11696.9 -12.3893 14.5727 -12.3893 -11863.3 241.293 22.3863 228.682 -13400.4 GPRESSURE: 3861500 557.782 -131.999 150.659 136.052 336.615 45.5115 313.303 129.585 -1295.07 PRESSAVG: 3861500 573.696 -114.044 145.743 -114.044 497.249 67.8814 157.894 57.7587 -1115.28 GPRESSAVG: 3861500 572.313 -123.247 142.332 -102.576 501.328 68.771 149.961 49.7066 -1117.23 ENERGY: 3861500 6347.8737 12172.4345 5073.8354 253.1797 -113431.1224 1314.1248 2.4855 0.0000 35028.0107 -53239.1781 306.8936 -88267.1888 -53049.4963 308.3199 -12320.2265 -133.5564 455961.3522 -14.7778 -14.5293 SMD 3861600 -8.24261 -8.41147 -33.0036 0 0 -81.435 PRESSURE: 3861600 -11467.5 -52.9526 -108.845 -52.9526 -11568.2 627.713 -96.2066 623.559 -13328.8 GPRESSURE: 3861600 1046.86 24.7314 26.2806 38.1464 1002.93 307.605 150.581 396.223 -1033.68 PRESSAVG: 3861600 582.846 -157.815 145.403 -157.815 495.441 75.1561 153.689 62.5678 -1056.7 GPRESSAVG: 3861600 585.81 -145.623 138.218 -160.342 496.806 70.4212 163.761 65.8768 -1056.11 ENERGY: 3861600 6379.3287 12184.8495 5063.6375 254.5091 -113750.6545 1462.5171 3.2495 0.0000 35099.4305 -53303.1327 307.5194 -88402.5632 -53112.7123 308.3658 -12121.4746 338.7025 455170.6657 7.1960 8.8344 SMD 3861700 -8.14072 -8.43342 -32.96 0 0 -96.9091 PRESSURE: 3861700 -11699.9 122.863 151.549 122.863 -11529.3 -241.71 166.66 -249.321 -12888.4 GPRESSURE: 3861700 676.174 102.321 157.786 86.0415 704.722 13.6861 113.655 15.5406 -685.439 PRESSAVG: 3861700 646.52 -165.659 164.34 -165.659 537.45 82.4372 177.366 79.2354 -1111.19 GPRESSAVG: 3861700 646.268 -175.869 164.41 -158.9 535.148 83.5205 163.658 73.6439 -1112.01 ENERGY: 3861700 6404.0112 12198.4401 4989.9296 266.2187 -113583.7877 1242.9041 3.2784 0.0000 35217.4060 -53261.5996 308.5530 -88479.0056 -53076.8738 308.4792 -12039.1991 231.8190 454529.7566 24.2591 23.1338 SMD 3861800 -7.7978 -8.21868 -33.1025 0 0 -47.7678 PRESSURE: 3861800 -11206.5 -460.764 -158.674 -460.764 -11596.5 -130.772 -143.563 -139.764 -13063.6 GPRESSURE: 3861800 822.305 -263.121 -99.0271 -298.741 687.328 -104.025 -213.724 89.8372 -829.487 PRESSAVG: 3861800 651.881 -137.995 157.149 -137.995 521.332 114.75 174.373 108.229 -1230.77 GPRESSAVG: 3861800 647.414 -129.857 161.759 -138.095 516.459 117.361 176.751 112.54 -1224 ENERGY: 3861800 6333.6121 12182.1449 4951.6941 231.3045 -113330.2720 1186.3999 2.9006 0.0000 35202.1496 -53240.0663 308.4193 -88442.2158 -53055.6750 308.7942 -11955.5123 226.7154 454520.5616 -19.1857 -20.0426 SMD 3861900 -6.98374 -8.27996 -33.5386 -0 -0 103.378 PRESSURE: 3861900 -11640.3 -346.833 -40.1955 -346.833 -11754.1 -363.247 -27.8152 -380.972 -13523.4 GPRESSURE: 3861900 470.018 -259.86 -273.48 -239.704 476.57 -183.367 -363.656 -325.743 -1315.43 PRESSAVG: 3861900 667.867 -143.011 22.7476 -143.011 519.225 36.4472 35.9232 22.2409 -1198.96 GPRESSAVG: 3861900 673.982 -150.964 23.626 -145.555 514.543 42.0539 29.1064 15.3693 -1202.23 ENERGY: 3861900 6357.2558 12241.0967 5024.4995 234.6813 -113358.6161 1258.9747 2.5437 0.0000 35061.1924 -53178.3721 307.1844 -88239.5645 -52996.4923 308.8129 -12305.9288 -122.9475 455636.0041 -3.9559 -4.5676 SMD 3862000 -6.90804 -8.28147 -33.4085 -0 -0 57.8403 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3862000 -10832.9 -222.278 47.4961 -222.278 -11450.8 -278.903 58.4757 -299.7 -13425.4 GPRESSURE: 3862000 838.361 -18.2504 117.205 -170.344 351.793 -108.14 -28.1617 -72.6417 -1540.02 PRESSAVG: 3862000 700.093 -19.3321 96.5672 -19.3321 541.955 22.9715 109.196 3.25895 -1270.62 GPRESSAVG: 3862000 685.979 -20.9616 94.4351 -26.2712 550.962 15.3449 117.411 2.46615 -1269.16 TIMING: 3862000 CPU: 2206.5, 0.0234089/step Wall: 2206.5, 0.0234089/step, 0.897342 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3862000 6387.0387 12285.3954 4964.4894 254.2797 -113341.0522 1249.0930 1.8855 0.0000 34976.5364 -53222.3341 306.4427 -88198.8705 -53040.5621 308.6968 -11903.0162 -116.6213 456415.3931 -9.5227 -10.7393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3862000 WRITING COORDINATES TO DCD FILE AT STEP 3862000 WRITING COORDINATES TO RESTART FILE AT STEP 3862000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3862000 FINISHED WRITING RESTART VELOCITIES SMD 3862100 -7.18945 -8.26711 -33.1291 0 0 -39.5814 PRESSURE: 3862100 -10753.8 165.206 304.985 165.206 -11253.8 -122.177 311.128 -140.228 -13069.6 GPRESSURE: 3862100 1224.56 124.736 234.148 29.5123 849.737 -88.562 80.2474 10.4852 -770.052 PRESSAVG: 3862100 691.008 42.3986 152.296 42.3986 474.93 64.6541 161.563 44.9141 -1141.85 GPRESSAVG: 3862100 696.57 51.0983 155.186 36.8159 481.881 61.6116 176.584 48.7138 -1143.83 ENERGY: 3862100 6430.1115 12183.9537 5008.0756 249.4481 -113810.2679 1470.9507 1.2447 0.0000 35169.4342 -53297.0495 308.1327 -88466.4837 -53117.7790 308.2142 -11692.3967 434.7496 455514.6476 8.0296 11.5418 SMD 3862200 -7.14488 -8.54791 -33.0219 0 0 -77.1692 PRESSURE: 3862200 -12169.3 63.1297 189.159 63.1297 -11150.1 46.2933 198.27 37.9552 -13634.6 GPRESSURE: 3862200 205.874 94.732 -14.9029 -90.2359 839.927 -137.077 -29.7675 -69.6053 -1033.31 PRESSAVG: 3862200 600.534 -9.77897 185.328 -9.77897 616 -12.8481 192.647 -24.9001 -1189.51 GPRESSAVG: 3862200 611.709 -12.3149 180.528 -10.0985 618.071 -17.7803 188.559 -23.9298 -1192.38 ENERGY: 3862200 6411.0559 12195.0450 5012.1715 269.6337 -113593.6330 1134.4234 1.2096 0.0000 35219.6039 -53350.4900 308.5723 -88570.0939 -53157.8745 308.0295 -12317.9737 4.1645 454909.6137 9.0077 12.4672 SMD 3862300 -6.94823 -8.4552 -32.6703 0 0 -199.642 PRESSURE: 3862300 -11562.3 92.4501 341.37 92.4501 -11316.8 86.4964 351.056 76.2705 -13046.4 GPRESSURE: 3862300 586.847 -7.32905 -41.8651 -136.576 739.972 39.8753 142.884 92.1092 -1079.81 PRESSAVG: 3862300 526.682 -82.2521 146.117 -82.2521 486.214 7.90658 156.714 -1.05226 -1061.22 GPRESSAVG: 3862300 519.056 -84.3056 140.221 -80.0022 477.627 8.62617 149.791 14.2242 -1061 ENERGY: 3862300 6354.9416 12111.0158 5081.5371 265.3317 -113424.5348 1226.1888 1.5471 0.0000 35045.8790 -53338.0939 307.0502 -88383.9729 -53152.5996 308.2954 -11975.1591 82.3365 455544.2512 -16.1090 -21.4396 SMD 3862400 -6.27312 -8.08758 -32.5922 0 0 -227.125 PRESSURE: 3862400 -11964.8 193.312 239.445 193.312 -11944.2 341.331 245.588 334.757 -13310.2 GPRESSURE: 3862400 517.585 -46.7147 280.685 82.8328 549.426 93.3249 346.07 3.47842 -1225.04 PRESSAVG: 3862400 599.634 -109.007 179.32 -109.007 474.476 117.436 190.115 109.28 -1073.8 GPRESSAVG: 3862400 601.27 -115.323 187.995 -94.1294 482.833 124.214 195.746 96.7395 -1073.41 ENERGY: 3862400 6528.4524 12213.2432 5010.2199 259.0579 -113665.0593 1214.6617 1.5127 0.0000 35070.6584 -53367.2531 307.2673 -88437.9115 -53184.4344 308.1202 -12406.4115 -52.6752 455487.5238 0.1040 3.5651 SMD 3862500 -5.76067 -8.22661 -32.9957 0 0 -87.298 PRESSURE: 3862500 -12009.1 -177.762 117.872 -177.762 -12528.7 44.7054 128.461 42.4747 -14390.3 GPRESSURE: 3862500 279.115 -138.763 265.941 -207.645 -129.865 113.677 158.379 -25.4559 -1842.06 PRESSAVG: 3862500 586.136 -93.8964 106.364 -93.8964 442.549 91.4306 112.859 86.2069 -1113.99 GPRESSAVG: 3862500 593.84 -89.1255 117.854 -98.9686 441.521 94.1718 117.324 80.3753 -1104.62 ENERGY: 3862500 6410.8974 12064.3786 5040.6126 241.2244 -113448.7164 1016.8365 1.4529 0.0000 35393.2482 -53280.0659 310.0936 -88673.3140 -53089.4872 308.8954 -12976.0255 -564.2710 455909.0569 -28.4352 -23.0860 SMD 3862600 -5.52083 -7.89779 -33.0866 0 0 -56.0813 PRESSURE: 3862600 -11547.2 -307.69 224.786 -307.69 -11806.5 90.9298 229.434 88.5499 -13297.7 GPRESSURE: 3862600 630.554 -98.9982 170.679 -148.14 520.672 1.08055 167.952 192.557 -920.026 PRESSAVG: 3862600 723.78 -62.0523 157.688 -62.0523 442.599 167.332 167.315 164.354 -1117.79 GPRESSAVG: 3862600 718.009 -62.4854 147.778 -70.9481 445.061 153.374 152.448 175.253 -1124.71 ENERGY: 3862600 6473.3651 12260.9644 4982.8514 232.5187 -113734.2568 1374.1701 0.6576 0.0000 35110.7059 -53299.0237 307.6182 -88409.7296 -53118.2544 308.8030 -12217.1597 77.0667 455001.0354 16.1968 12.7870 SMD 3862700 -4.75526 -7.8251 -33.1347 0 0 -39.7078 PRESSURE: 3862700 -11958.9 -198.843 -296.024 -198.843 -12131.6 -225.631 -291.887 -230.384 -13375.7 GPRESSURE: 3862700 510.601 94.0519 -31.1085 -111.708 249.198 -41.1886 -271.064 -55.5183 -1298.81 PRESSAVG: 3862700 734.733 -67.4459 15.7413 -67.4459 338.777 124.951 20.6503 122.016 -1126.76 GPRESSAVG: 3862700 741.477 -67.383 19.6037 -63.4486 332.669 133.404 20.8339 126.96 -1126.44 ENERGY: 3862700 6414.8238 12186.7950 5001.2064 225.6966 -113393.7512 1202.0793 1.5698 0.0000 35116.3102 -53245.2701 307.6673 -88361.5803 -53070.7877 308.5547 -12488.7344 -179.6711 456135.3910 -17.7506 -17.4328 SMD 3862800 -4.78651 -8.19164 -32.9509 0 0 -103.902 PRESSURE: 3862800 -11358.7 -197.222 -153.011 -197.222 -12276.1 300.513 -148.336 295.967 -13075.4 GPRESSURE: 3862800 1088.42 -44.6049 88.1279 33.4599 167.278 322.637 5.05729 357.923 -851.004 PRESSAVG: 3862800 756.889 -53.9941 83.1296 -53.9941 465.15 172.279 85.5716 168.795 -1187.02 GPRESSAVG: 3862800 758.9 -50.5479 84.7897 -56.494 460.349 176.316 88.4246 157.05 -1188.06 ENERGY: 3862800 6389.3694 12328.3121 5019.6439 254.4097 -113494.0715 1147.6307 1.1172 0.0000 34952.7292 -53400.8593 306.2341 -88353.5885 -53221.1801 308.3368 -12236.7167 134.8992 455025.0750 11.6713 10.3956 SMD 3862900 -4.66351 -7.88684 -32.3546 0 0 -311.417 PRESSURE: 3862900 -11880.7 -111.154 -344.195 -111.154 -11943.9 356.992 -331.652 350.183 -13937.2 GPRESSURE: 3862900 635.723 -159.926 -199.627 -185.786 466.881 310.93 94.0938 309.514 -1207.28 PRESSAVG: 3862900 782.194 -1.64358 58.262 -1.64358 380.72 31.0851 67.633 26.2693 -1152.65 GPRESSAVG: 3862900 773.145 -6.31111 51.6102 6.13284 389.253 26.3766 68.6406 23.2117 -1151.92 ENERGY: 3862900 6476.7703 12225.3922 4976.5731 238.9335 -113793.5216 1127.6723 2.1152 0.0000 35236.0308 -53510.0341 308.7162 -88746.0650 -53322.7678 308.3291 -12587.2366 -34.8910 454663.7090 3.4203 3.4915 SMD 3863000 -4.77598 -7.90972 -32.7022 0 0 -191.013 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3863000 -11768.3 -25.4992 -340.271 -25.4992 -12219 211.266 -334.927 210.317 -13659.3 GPRESSURE: 3863000 537.188 -138.327 -225.767 -131.508 226.002 126.068 -111.081 290.048 -1291.53 PRESSAVG: 3863000 642.812 -103.949 53.3515 -103.949 393.468 91.4949 59.8552 88.1157 -1042.84 GPRESSAVG: 3863000 633.746 -97.5218 52.3185 -115.808 388.207 86.6832 64.2303 89.6851 -1049.76 TIMING: 3863000 CPU: 2229.92, 0.0234135/step Wall: 2229.92, 0.0234135/step, 0.891015 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3863000 6389.3016 12127.8142 4966.2696 251.4827 -113479.6752 1038.2154 1.1909 0.0000 35210.1094 -53495.2916 308.4891 -88705.4010 -53305.6642 308.6642 -12548.8884 -176.1151 455635.4296 -2.1855 -9.2690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3863000 WRITING COORDINATES TO DCD FILE AT STEP 3863000 WRITING COORDINATES TO RESTART FILE AT STEP 3863000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3863000 FINISHED WRITING RESTART VELOCITIES SMD 3863100 -4.38774 -7.73741 -32.963 0 0 -100.737 PRESSURE: 3863100 -12368.7 259.387 -98.2642 259.387 -12163.2 292.703 -94.0004 287.109 -13725.2 GPRESSURE: 3863100 -27.5744 328.18 -105.334 248.809 13.9268 339.712 -71.1801 416.269 -1549.7 PRESSAVG: 3863100 652.794 -89.1429 6.20407 -89.1429 411.291 146.348 11.9817 144.715 -1137.54 GPRESSAVG: 3863100 656.458 -95.6012 8.7791 -86.6731 421.681 160.007 5.51656 138.98 -1136.04 ENERGY: 3863100 6452.4435 12266.6049 5014.8846 231.8822 -113581.6450 1183.9393 1.8191 0.0000 34989.2007 -53440.8708 306.5536 -88430.0715 -53256.0108 308.3990 -12752.3810 -521.1167 455254.0656 -24.4854 -19.3015 SMD 3863200 -4.11968 -7.3972 -32.8548 0 0 -138.693 PRESSURE: 3863200 -11239.7 -100.167 66.3279 -100.167 -11504.2 273.238 29.5459 257.425 -12770.8 GPRESSURE: 3863200 1031.64 77.9203 14.7299 -39.808 656.859 155.381 -89.7889 36.142 -784.179 PRESSAVG: 3863200 719.824 -17.7643 -34.7436 -17.7643 391.166 207.039 -40.9234 198.955 -1065.86 GPRESSAVG: 3863200 724.928 -11.2919 -32.5417 -9.13407 388.925 196.965 -41.1096 205.848 -1068.02 ENERGY: 3863200 6288.7204 12212.3788 5018.6826 238.9948 -113698.2732 1253.1452 3.0285 0.0000 35303.0633 -53380.2596 309.3035 -88683.3228 -53192.3828 309.1195 -11838.2281 301.4389 454473.5941 15.0442 15.2767 SMD 3863300 -4.45684 -6.46676 -33.09 0 0 -57.3155 PRESSURE: 3863300 -11747.5 30.2255 181.446 30.2255 -11880.1 225.664 145.71 219.922 -13228.8 GPRESSURE: 3863300 460.176 109.793 77.8474 167.714 72.9022 124.119 65.3395 270.247 -1601.21 PRESSAVG: 3863300 677.933 -60.1487 190.106 -60.1487 389.367 138.527 174.18 133.39 -1108.42 GPRESSAVG: 3863300 681.311 -64.6635 182.515 -59.3832 384.414 135.172 179.586 134.715 -1101.62 ENERGY: 3863300 6303.0667 12241.7902 4996.6177 235.8300 -113121.0663 904.0700 3.6293 0.0000 35107.7343 -53328.3280 307.5921 -88436.0624 -53138.4895 308.3051 -12285.4426 -356.0431 455285.7448 -13.7075 -11.9650 SMD 3863400 -4.69133 -6.59983 -33.1073 0 0 -51.6574 PRESSURE: 3863400 -11055.7 316.214 -199.525 316.214 -11909.5 141.696 -208.806 136.834 -13096.9 GPRESSURE: 3863400 1185.82 85.1102 -152.26 159.266 299.203 147.344 -270.844 62.3496 -1161.66 PRESSAVG: 3863400 702.025 -6.93334 17.9531 -6.93334 319.264 97.0736 1.18419 92.8052 -944.178 GPRESSAVG: 3863400 704.266 -7.30111 33.5433 -12.9812 327.405 91.2874 -0.309706 85.7158 -943.208 ENERGY: 3863400 6374.3182 12185.8629 5019.9763 240.2625 -113479.8740 1184.5625 2.4726 0.0000 35041.4870 -53430.9321 307.0117 -88472.4191 -53245.2533 307.7007 -12020.7016 107.7861 455223.7059 25.7035 29.4878 SMD 3863500 -4.87806 -6.72621 -33.2957 -0 -0 13.4345 PRESSURE: 3863500 -11279.2 417.145 572.045 417.145 -11623.7 368.693 568.733 367.31 -13008.1 GPRESSURE: 3863500 1014.9 217.539 456.223 210.899 532.707 277.524 247.202 156.639 -632.215 PRESSAVG: 3863500 623.785 -34.8663 7.87734 -34.8663 426.472 76.5061 1.31934 74.8007 -1083.24 GPRESSAVG: 3863500 623.921 -33.9593 -0.67146 -38.2744 422.191 87.3301 -1.46221 82.616 -1081.31 ENERGY: 3863500 6354.8296 12144.9260 4996.5026 242.3544 -113534.1674 1307.7455 2.1040 0.0000 35039.6012 -53446.1042 306.9952 -88485.7055 -53255.3484 307.9512 -11970.3281 305.1317 454601.9272 -10.9950 -11.7313 SMD 3863600 -4.76133 -6.68784 -33.1163 0 0 -49.2324 PRESSURE: 3863600 -12049.3 350.777 -251.71 350.777 -12200.4 -90.178 -250.573 -97.6345 -13323.4 GPRESSURE: 3863600 531.572 145.522 -168.937 104.39 176.04 14.8754 -217.503 -111.76 -1119.73 PRESSAVG: 3863600 741.19 -11.0353 39.1965 -11.0353 348.104 75.9563 39.941 70.9187 -1130.6 GPRESSAVG: 3863600 736.796 -12.2271 44.3094 -4.85949 348.593 84.4634 33.1052 63.5818 -1131.96 ENERGY: 3863600 6440.8073 12133.6166 4994.4875 236.8455 -113640.8804 1151.7027 1.7841 0.0000 35224.6655 -53456.9713 308.6166 -88681.6367 -53273.2501 307.9590 -12524.3592 -137.3720 454866.4475 -13.7676 -15.5224 SMD 3863700 -4.84822 -6.54582 -33.0804 0 0 -62.0436 PRESSURE: 3863700 -11558.6 304.506 -162.308 304.506 -11692 214.888 -166.828 210.94 -13307 GPRESSURE: 3863700 758.098 159.074 -54.9556 133.401 545.569 207.598 -212.163 85.648 -1107.37 PRESSAVG: 3863700 667.245 -53.7204 38.3048 -53.7204 324.362 48.5149 36.582 42.1545 -1052.99 GPRESSAVG: 3863700 661.397 -40.1873 40.6251 -46.4559 329.038 43.4022 40.5489 52.3316 -1050.23 ENERGY: 3863700 6372.1665 12093.4804 4971.6812 265.4457 -113494.5681 1131.1237 3.1683 0.0000 35223.0667 -53434.4355 308.6026 -88657.5022 -53251.3408 308.0943 -12185.8934 65.4336 454427.3080 -20.4626 -19.9308 SMD 3863800 -4.73552 -6.49092 -33.1009 0 0 -55.2844 PRESSURE: 3863800 -12171.8 68.8742 2.79139 68.8742 -12364.9 -2.08602 1.97849 -3.36671 -13517.7 GPRESSURE: 3863800 89.0817 -60.477 -79.5035 90.2816 -5.09029 -165.793 13.0466 58.9326 -1269.87 PRESSAVG: 3863800 655.328 13.9532 49.761 13.9532 345.853 -45.7291 46.7934 -48.1516 -1036.18 GPRESSAVG: 3863800 657.858 4.56318 48.758 10.7124 338.204 -45.3099 48.8343 -43.1561 -1042.75 ENERGY: 3863800 6294.4066 12243.6540 5022.6211 252.7303 -113379.8539 979.4663 4.0214 0.0000 35176.5147 -53406.4394 308.1947 -88582.9541 -53207.6550 307.3138 -12684.7840 -395.2922 454074.4261 -11.6659 -15.5611 SMD 3863900 -4.56848 -6.61951 -33.2338 0 0 -9.45334 PRESSURE: 3863900 -11432 -294.636 93.7049 -294.636 -11885 112.316 93.213 111.568 -13592.3 GPRESSURE: 3863900 1230.57 -131.647 53.0154 -159.514 749.963 -47.8348 94.4039 -55.6401 -1186.7 PRESSAVG: 3863900 787.432 -3.93317 66.2562 -3.93317 354.815 55.7801 62.1106 56.7695 -1122.59 GPRESSAVG: 3863900 786.636 -1.9051 57.5681 1.72474 358.91 50.4339 69.7087 53.1697 -1117.51 ENERGY: 3863900 6393.2844 12115.3495 5024.4774 265.5419 -113601.0195 1287.1069 2.0526 0.0000 35144.4933 -53368.7136 307.9142 -88513.2069 -53182.0551 308.2315 -12303.0942 264.6094 452910.8487 6.5507 9.3449 SMD 3864000 -4.73838 -6.93339 -33.0854 0 0 -61.3369 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3864000 -11925.4 60.6915 -148.426 60.6915 -12254.3 155.894 -146.753 147.832 -13410.8 GPRESSURE: 3864000 492.981 126.551 -110.65 51.593 -127.541 28.7149 -50.8044 -24.1795 -1109.3 PRESSAVG: 3864000 768.894 25.0277 37.593 25.0277 335.032 10.8905 36.6432 4.13884 -1025.34 GPRESSAVG: 3864000 773.734 18.9902 41.5498 22.3519 331.572 8.61173 34.1826 7.39883 -1031.24 TIMING: 3864000 CPU: 2253.29, 0.0233689/step Wall: 2253.29, 0.0233689/step, 0.882826 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3864000 6410.6927 12169.7278 5018.0665 252.0888 -113357.1534 1081.0593 2.5924 0.0000 34940.0718 -53482.8542 306.1232 -88422.9260 -53294.3900 307.8914 -12530.1690 -247.9520 455148.9604 26.1943 24.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3864000 WRITING COORDINATES TO DCD FILE AT STEP 3864000 WRITING COORDINATES TO RESTART FILE AT STEP 3864000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3864000 FINISHED WRITING RESTART VELOCITIES SMD 3864100 -4.70144 -7.96523 -32.7212 0 0 -188.233 PRESSURE: 3864100 -11513.7 100.64 189.429 100.64 -11768.9 258.79 191.398 247.943 -13025.3 GPRESSURE: 3864100 913.631 119.513 25.829 135.819 403.919 229.222 344.51 220.705 -919.806 PRESSAVG: 3864100 752.446 64.6794 162.253 64.6794 344.788 134.15 162.265 122.758 -1006.38 GPRESSAVG: 3864100 750.848 70.3525 153.906 60.8273 335.093 143.039 165.455 117.943 -1002.68 ENERGY: 3864100 6315.5188 12226.5260 5014.9202 264.3574 -113490.7875 1193.1963 1.7107 0.0000 35138.8050 -53335.7530 307.8644 -88474.5581 -53148.4199 307.9396 -12102.6446 132.5812 454964.8061 30.2847 27.7530 SMD 3864200 -4.53389 -8.92007 -32.8114 0 0 -157.241 PRESSURE: 3864200 -11441.2 258.166 195.364 258.166 -11505.7 454.33 195.564 431.764 -12793.5 GPRESSURE: 3864200 602.488 101.491 153.551 222.928 522.979 242.819 293.75 303.51 -689.193 PRESSAVG: 3864200 664.617 93.2982 42.6137 93.2982 308.074 139.518 46.7643 121.698 -902.479 GPRESSAVG: 3864200 661.778 96.2218 53.734 87.726 319.422 131.401 36.0179 117.418 -910.626 ENERGY: 3864200 6318.3439 12179.3308 5002.3697 254.0299 -113110.2200 998.4791 4.9482 0.0000 34964.8983 -53387.8200 306.3407 -88352.7183 -53198.2955 307.0259 -11913.4506 145.4247 456709.4311 23.4039 23.5246 LDB: ============= START OF LOAD BALANCING ============== 2266.16 LDB: ============== END OF LOAD BALANCING =============== 2266.16 SMD 3864300 -4.44315 -8.86327 -33.2882 -0 -0 8.04831 PRESSURE: 3864300 -12057.9 37.2073 174.906 37.2073 -12509.1 -187.827 176.201 -204.506 -13671.4 GPRESSURE: 3864300 72.4887 -61.0988 220.361 64.0118 -598.337 -90.6003 36.5299 -153.443 -1483.44 PRESSAVG: 3864300 621.19 65.2757 128.416 65.2757 308.735 69.7941 131.985 54.8068 -1024.54 GPRESSAVG: 3864300 613.117 61.1599 119.674 66.7128 305.679 74.6307 142.702 54.7286 -1020.42 ENERGY: 3864300 6465.2528 12103.1192 4998.7998 238.8475 -113258.1045 1012.8742 5.1438 0.0000 35091.6054 -53342.4617 307.4508 -88434.0671 -53154.2169 308.1635 -12746.1594 -669.7631 456047.4001 -31.5374 -33.8759 LDB: ============= START OF LOAD BALANCING ============== 2268.51 LDB: TIME 2268.52 LOAD: AVG 1.61589 MAX 1.66087 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33171 LDB: TIME 2268.52 LOAD: AVG 1.61589 MAX 1.66087 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33171 LDB: ============== END OF LOAD BALANCING =============== 2268.52 SMD 3864400 -4.99104 -8.18388 -32.9707 0 0 -102.596 PRESSURE: 3864400 -11175.5 -66.9457 152.357 -66.9457 -11038.5 549.088 166.141 527.891 -12793.7 GPRESSURE: 3864400 1286.02 99.6312 67.481 -234.527 1063.37 386.254 -21.4337 264.018 -524.413 PRESSAVG: 3864400 684.615 -10.2746 146.552 -10.2746 404.354 22.3132 151.961 1.43567 -1036.27 GPRESSAVG: 3864400 696.499 -7.50969 143.349 -17.4213 406.387 17.1142 142.286 10.2446 -1034.59 ENERGY: 3864400 6335.5448 12168.5768 5009.5137 239.9934 -113552.9385 1268.5311 4.4335 0.0000 35130.9680 -53395.3772 307.7957 -88526.3452 -53213.5422 308.1153 -11669.2513 608.3237 455617.0327 17.5672 22.7644 SMD 3864500 -5.43175 -7.70725 -32.6704 0 0 -207.246 PRESSURE: 3864500 -11781.6 82.7423 -74.2041 82.7423 -12156.3 -51.8378 -58.4365 -67.9867 -13179.5 GPRESSURE: 3864500 607.272 58.5005 -167.916 -22.2277 272.445 107.287 -135.352 -64.8987 -968.192 PRESSAVG: 3864500 679.298 -10.6313 81.8923 -10.6313 321.662 115.656 96.4808 99.1295 -1018.26 GPRESSAVG: 3864500 684.104 -5.24631 88.139 -9.43889 319.183 131.17 89.7725 80.7464 -1015.65 ENERGY: 3864500 6384.2682 12208.7299 4985.2651 262.6943 -113685.3239 1366.4578 5.7423 0.0000 35021.2792 -53450.8871 306.8347 -88472.1662 -53266.8264 307.9070 -12372.4313 -29.4917 454222.6665 -5.7668 -4.1204 SMD 3864600 -6.06299 -7.70551 -32.6521 0 0 -213.947 PRESSURE: 3864600 -11712.8 272.948 30.4487 272.948 -11513.3 42.9535 43.1315 31.7916 -12548.7 GPRESSURE: 3864600 767.798 113.598 220.543 54.7006 658.592 -62.1779 24.1606 -17.0633 -502.211 PRESSAVG: 3864600 645.459 51.3895 108.598 51.3895 343.208 30.4882 120.498 15.6314 -972.738 GPRESSAVG: 3864600 640.895 36.3279 112.904 55.9185 349.614 16.8352 139.286 25.5628 -972.277 ENERGY: 3864600 6374.0300 12106.7305 5013.9598 266.0196 -113912.7764 1413.3925 3.7981 0.0000 35319.2638 -53415.5820 309.4454 -88734.8458 -53230.2443 308.1707 -11924.9266 308.0597 454045.2572 5.3098 6.0772 SMD 3864700 -6.352 -7.49116 -32.4636 0 0 -279.809 PRESSURE: 3864700 -12195.9 19.3558 211.777 19.3558 -12721.1 -551.225 215.706 -568.92 -13275.2 GPRESSURE: 3864700 148.099 -34.2937 109.858 95.3414 -165.32 -299.116 31.6598 -443.901 -1238.7 PRESSAVG: 3864700 646.831 11.8126 55.6933 11.8126 404.11 54.3198 64.7419 39.8785 -1027.47 GPRESSAVG: 3864700 650.405 19.5457 60.6119 12.8103 404.463 54.7502 51.3633 37.7931 -1041.17 ENERGY: 3864700 6487.5085 12059.5995 4968.6249 251.2011 -113539.0061 1090.6536 1.6305 0.0000 35212.0001 -53467.7879 308.5056 -88679.7880 -53281.4370 308.2039 -12730.7463 -418.6412 455272.1423 7.8240 4.5644 SMD 3864800 -6.29517 -7.8785 -32.7166 0 0 -192.257 PRESSURE: 3864800 -11288.1 151.047 99.3778 151.047 -11764.7 261.774 104.666 247.057 -12477.4 GPRESSURE: 3864800 922.968 181.946 132.556 -140.279 921.381 208.707 -144.61 179.172 -527.032 PRESSAVG: 3864800 644.272 32.1762 92.8437 32.1762 310.505 -13.8455 100.857 -26.4814 -1028.11 GPRESSAVG: 3864800 641.019 32.092 80.3382 30.281 305.821 -5.33428 98.0623 -28.4638 -1021.35 ENERGY: 3864800 6351.7280 12255.2126 4959.9907 241.6264 -113773.8693 1454.4894 1.0101 0.0000 34948.4308 -53561.3813 306.1964 -88509.8121 -53372.8330 307.1451 -11843.4043 439.1056 454596.0163 -24.4434 -24.8375 SMD 3864900 -6.3725 -8.38171 -33.3557 -0 -0 29.4346 PRESSURE: 3864900 -11494.8 205.084 -24.9193 205.084 -12093.7 -115.599 -20.7052 -117.424 -13285 GPRESSURE: 3864900 824.071 99.349 -192.003 -45.6423 344.299 -115.253 -3.40692 -46.1575 -1164.55 PRESSAVG: 3864900 657.486 95.683 115.377 95.683 322.176 46.0369 118.562 35.534 -1036.88 GPRESSAVG: 3864900 668.133 93.3981 119.714 89.1422 321.829 39.4876 129.111 38.7876 -1036.73 ENERGY: 3864900 6266.9000 12102.5468 4969.8425 237.6728 -113679.9850 1381.5749 0.6461 0.0000 35145.5540 -53575.2479 307.9235 -88720.8019 -53386.4113 307.9765 -12291.1886 1.2734 454563.3776 -19.0717 -15.5890 SMD 3865000 -6.62896 -8.46253 -33.2722 -0 -0 0.0717043 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3865000 -11285.7 360.666 298.9 360.666 -11480.1 -236.456 298.098 -244.319 -13442.4 GPRESSURE: 3865000 1087.6 76.117 194.999 235.727 622.049 -175.129 59.9572 -174.011 -996.817 PRESSAVG: 3865000 871.713 70.3984 88.8773 70.3984 437.127 99.0019 92.4955 97.8652 -1243.75 GPRESSAVG: 3865000 866.142 73.461 98.4756 78.1008 435.591 95.0835 81.6042 103.067 -1238.69 TIMING: 3865000 CPU: 2276.7, 0.0234179/step Wall: 2276.7, 0.0234179/step, 0.878172 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3865000 6257.5716 12369.3972 5038.0233 266.0618 -113740.3156 1217.0145 1.0068 0.0000 35008.3312 -53582.9093 306.7212 -88591.2405 -53396.3470 307.9148 -12069.4016 237.6098 452952.6194 21.6962 21.0127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3865000 WRITING COORDINATES TO DCD FILE AT STEP 3865000 WRITING COORDINATES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART VELOCITIES SMD 3865100 -6.43585 -8.7839 -33.148 0 0 -43.4347 PRESSURE: 3865100 -12215.4 158.792 205.277 158.792 -11883.3 -238.521 207.427 -244.767 -12473.4 GPRESSURE: 3865100 630.693 98.1691 170.28 28.7385 532.886 -156.816 118.306 -85.2471 -378.105 PRESSAVG: 3865100 636.139 106.761 115.294 106.761 427.948 -59.8694 113.717 -65.9001 -1069.39 GPRESSAVG: 3865100 635.515 111.825 104.188 113.155 419.121 -54.2456 111.594 -68.7825 -1068.76 ENERGY: 3865100 6442.8088 12298.4269 5030.4188 247.2726 -113726.1890 1219.3382 2.7775 0.0000 34917.7055 -53567.4408 305.9272 -88485.1463 -53385.0861 306.9261 -12190.7057 261.8246 452671.6072 -1.7676 -4.7075 SMD 3865200 -6.06974 -8.82249 -33.1323 0 0 -49.2157 PRESSURE: 3865200 -11808.1 -68.5748 188.441 -68.5748 -12271.2 98.6048 188.439 90.3978 -13196.9 GPRESSURE: 3865200 532.871 -187.895 218.123 91.4218 40.5263 227.402 95.9919 -0.33695 -1035.83 PRESSAVG: 3865200 601.296 109.929 44.8576 109.929 391.519 25.2745 45.0324 18.867 -954.417 GPRESSAVG: 3865200 593.786 98.2173 51.004 104.445 401.092 18.962 49.9282 17.5513 -952.056 ENERGY: 3865200 6387.2697 12241.8280 5017.3674 239.6485 -113548.6264 977.0582 3.7918 0.0000 35092.2395 -53589.4233 307.4564 -88681.6628 -53396.2762 307.1848 -12425.3969 -154.1438 454116.3083 12.7995 14.2742 SMD 3865300 -5.95044 -8.81254 -32.652 0 0 -216.431 PRESSURE: 3865300 -11915.7 -1.22237 481.929 -1.22237 -12093.3 466.727 484.696 447.62 -13062 GPRESSURE: 3865300 683.259 31.8411 241.43 34.5361 -73.2926 124.444 70.3108 256.832 -901.733 PRESSAVG: 3865300 737.552 3.44669 97.4214 3.44669 282.33 91.7721 99.9779 77.7872 -922.221 GPRESSAVG: 3865300 734.814 16.2352 83.2581 0.698569 288.757 90.6653 97.5381 64.3617 -923.679 ENERGY: 3865300 6420.7004 12196.1019 5017.1681 247.0430 -113609.8360 1048.9050 5.6832 0.0000 35161.2589 -53512.9757 308.0611 -88674.2346 -53321.0498 307.6828 -12357.0337 -97.2556 454861.3822 32.5538 33.2973 SMD 3865400 -5.78615 -8.56208 -32.9835 0 0 -101.621 PRESSURE: 3865400 -12042.8 -22.4371 202.285 -22.4371 -11507.5 -205.305 201.235 -218.7 -12873.8 GPRESSURE: 3865400 564.075 -157.206 36.9748 70.2107 180.808 -309.794 -8.61169 -218.184 -719.079 PRESSAVG: 3865400 652.895 1.48481 29.3678 1.48481 396.235 90.8291 27.7965 75.6103 -1006.29 GPRESSAVG: 3865400 663.278 -13.7048 46.5543 8.95729 385.424 89.6278 20.7425 83.1384 -1005.47 ENERGY: 3865400 6377.6692 12223.2258 5011.8984 251.8550 -113565.9208 1147.9663 3.3820 0.0000 35030.1695 -53519.7546 306.9126 -88549.9241 -53337.4783 307.9286 -12141.3912 8.6016 454848.7730 14.2813 14.4117 SMD 3865500 -5.84511 -7.89567 -33.5846 -0 -0 106.867 PRESSURE: 3865500 -12089.5 6.42598 323.498 6.42598 -11873.5 28.5754 327.923 14.5515 -12906.2 GPRESSURE: 3865500 242.8 188.393 30.0907 -106.049 608.605 11.8024 91.6908 -35.1878 -1077.88 PRESSAVG: 3865500 598.439 -50.3342 103.792 -50.3342 477.054 16.6127 105.018 4.51639 -1085.19 GPRESSAVG: 3865500 592.019 -46.8697 100.471 -55.4325 483.585 21.9044 118.333 0.239881 -1081.94 ENERGY: 3865500 6325.8009 12160.5472 5012.4694 248.8974 -113251.4640 1071.9260 3.2833 0.0000 34931.6050 -53496.9349 306.0490 -88428.5398 -53308.7300 307.1754 -12289.7286 -75.4917 455616.0811 -3.2327 -2.1137 SMD 3865600 -5.70594 -8.18893 -33.5769 -0 -0 103.83 PRESSURE: 3865600 -12026.2 -259.545 270.642 -259.545 -11851.1 -111.474 281.115 -136.45 -13310.6 GPRESSURE: 3865600 230.879 -288.993 129.99 -183.59 447.376 -93.3368 37.4869 -27.2592 -1262.36 PRESSAVG: 3865600 514.43 -75.2381 -14.4146 -75.2381 480.65 64.3803 -5.37374 44.7456 -938.705 GPRESSAVG: 3865600 512.112 -62.8345 -25.1468 -83.6831 485.233 72.8478 -1.02057 52.74 -949.922 ENERGY: 3865600 6336.0310 12156.1923 5072.7761 249.2912 -113674.9436 1240.1671 3.8520 0.0000 34983.6096 -53633.0242 306.5046 -88616.6338 -53446.0767 306.5046 -12395.9808 -194.7005 455793.4671 18.7916 15.8075 SMD 3865700 -5.7971 -8.27788 -33.538 -0 -0 89.9751 PRESSURE: 3865700 -11343.1 -190.018 -313.644 -190.018 -11846.3 -331.784 -308.698 -355.048 -13099.2 GPRESSURE: 3865700 992.247 -311.706 -372.151 -227.509 616.298 -295.605 -337.784 -22.1027 -1072.06 PRESSAVG: 3865700 537.082 -125.25 26.9195 -125.25 459.693 50.4189 36.481 25.1133 -1013.69 GPRESSAVG: 3865700 545.348 -139.85 30.7153 -130.831 453.883 42.2037 28.8305 30.189 -1010.11 ENERGY: 3865700 6378.6036 12274.9488 4985.6899 267.5176 -114037.0991 1412.3126 3.9503 0.0000 35102.8900 -53611.1862 307.5497 -88714.0762 -53427.5927 307.4407 -12096.1866 178.8296 455042.2744 -5.6401 -3.6265 SMD 3865800 -5.88818 -8.66684 -33.0205 0 0 -90.1406 PRESSURE: 3865800 -11482.9 -537.243 -132.522 -537.243 -11766.2 84.9622 -131.571 56.0627 -13694 GPRESSURE: 3865800 955.839 -423.049 -46.6425 -336.749 537.337 49.2194 -18.4861 202.373 -1281.03 PRESSAVG: 3865800 741.099 -124.289 44.8458 -124.289 358.271 65.1297 50.6887 41.0916 -1167.87 GPRESSAVG: 3865800 744.495 -128.776 49.052 -112.99 362.485 52.4311 49.4782 36.8319 -1165.36 ENERGY: 3865800 6392.0544 12240.1764 5013.2167 243.7193 -113660.0933 1204.9057 5.3144 0.0000 34922.8924 -53637.8139 305.9727 -88560.7063 -53454.7894 308.1774 -12314.3569 70.7167 454896.7428 -22.8334 -19.4614 SMD 3865900 -5.88023 -8.27752 -32.7755 0 0 -175.615 PRESSURE: 3865900 -11518.6 -314.397 -166.989 -314.397 -12081.1 -325.66 -164.418 -356.763 -13033.9 GPRESSURE: 3865900 801.246 -195.238 53.3059 -157.433 334.243 -219.78 -24.177 -102.476 -911.381 PRESSAVG: 3865900 717.894 -197.996 -41.6797 -197.996 413.487 145.815 -36.158 115.376 -1059.3 GPRESSAVG: 3865900 719.743 -177.209 -33.5637 -195.371 410.599 156.741 -29.2762 122.013 -1070.39 ENERGY: 3865900 6304.8594 12247.7975 4967.5306 256.9200 -113557.8782 1180.0797 6.3499 0.0000 35004.5654 -53589.7756 306.6882 -88594.3410 -53402.0223 307.6323 -12211.2058 74.7026 455102.0766 24.0277 19.9845 SMD 3866000 -6.2589 -8.36658 -33.0356 0 0 -85.6125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3866000 -11804.8 -20.1385 129.881 -20.1385 -11604.7 335.693 138.81 307.169 -13688.7 GPRESSURE: 3866000 509.275 -123.251 72.6282 -55.4659 541.449 154.49 32.9985 317.471 -1526.95 PRESSAVG: 3866000 735.109 -108.874 56.5265 -108.874 291.204 67.6671 61.3564 36.1333 -1065.54 GPRESSAVG: 3866000 724.938 -110.994 51.9769 -105.799 285.93 69.9297 68.1321 25.4549 -1056.81 TIMING: 3866000 CPU: 2300.2, 0.0234961/step Wall: 2300.2, 0.0234961/step, 0.874577 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3866000 6354.7481 12148.4122 5008.3542 245.5156 -113393.3894 995.5850 6.1142 0.0000 35154.8625 -53479.7976 308.0050 -88634.6601 -53290.4702 307.6606 -12366.0798 -158.7422 454977.9056 -13.0765 -15.3140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3866000 WRITING COORDINATES TO DCD FILE AT STEP 3866000 WRITING COORDINATES TO RESTART FILE AT STEP 3866000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3866000 FINISHED WRITING RESTART VELOCITIES SMD 3866100 -6.32337 -8.49836 -32.8551 0 0 -148.665 PRESSURE: 3866100 -11480.5 133.231 -271.573 133.231 -12405.4 227.085 -270.239 208.741 -13361.1 GPRESSURE: 3866100 553.857 244.223 -225.785 112.587 23.9431 311.405 -55.1043 253.156 -1290.81 PRESSAVG: 3866100 662.297 -11.9309 45.0691 -11.9309 425.285 27.5458 49.199 4.55126 -1082.99 GPRESSAVG: 3866100 673.081 -19.9213 35.8027 -23.7105 423.316 20.4354 45.062 6.61015 -1079.11 ENERGY: 3866100 6471.0653 12215.1209 4976.7212 255.9107 -113386.3799 846.5698 4.6075 0.0000 35063.8714 -53552.5130 307.2078 -88616.3844 -53368.9465 307.7404 -12415.6913 -237.6699 454561.6564 1.5292 5.7625 SMD 3866200 -6.46736 -8.24703 -33.0591 0 0 -78.1369 PRESSURE: 3866200 -11643.3 -128.736 -405.129 -128.736 -11819.1 314.707 -404.556 296.175 -12846.3 GPRESSURE: 3866200 745.221 -92.9888 -349.404 -34.5106 514.832 158.466 -299.982 168.621 -629.169 PRESSAVG: 3866200 668.467 -160.702 0.0552633 -160.702 212.781 160.139 1.07903 139.927 -963.507 GPRESSAVG: 3866200 668.657 -163.471 5.80952 -154.197 221.278 162.312 -2.75077 138.521 -969.541 ENERGY: 3866200 6333.7895 12182.0784 4961.3461 247.4250 -113774.4723 1477.5305 3.9662 0.0000 35102.9414 -53465.3951 307.5501 -88568.3366 -53279.0555 308.2222 -12102.9307 210.2943 454164.6246 -27.4198 -26.5354 SMD 3866300 -6.24264 -8.43477 -32.7748 0 0 -177.232 PRESSURE: 3866300 -12097.8 -264.471 2.49627 -264.471 -11704.5 157.247 -1.40593 149.719 -13855.5 GPRESSURE: 3866300 140.114 -225.406 -124.915 -242.351 435.96 289.221 80.8077 224.584 -1534.08 PRESSAVG: 3866300 693.783 -95.8662 -1.24564 -95.8662 430.189 69.0121 -2.93864 57.3838 -1217.88 GPRESSAVG: 3866300 691.14 -93.3185 -10.8581 -90.9512 424.092 66.5041 -12.4912 65.5279 -1217.85 ENERGY: 3866300 6383.9006 12303.7765 4995.4890 258.7023 -113564.9328 1075.9484 2.6079 0.0000 35084.1850 -53460.3232 307.3858 -88544.5082 -53273.8954 308.1123 -12552.5975 -319.3339 454893.6620 -31.3022 -34.2069 SMD 3866400 -6.14912 -8.65786 -32.77 0 0 -179.251 PRESSURE: 3866400 -11264.6 -210.386 523.755 -210.386 -11541.6 -27.9439 516.493 -42.0997 -13415.9 GPRESSURE: 3866400 915.402 -193.196 327.111 -292.087 726.657 -98.9327 341.551 -87.7224 -1010.53 PRESSAVG: 3866400 670.289 -19.3244 138.278 -19.3244 467.562 172.037 131.642 157.18 -1085.16 GPRESSAVG: 3866400 659.335 -20.4264 142.361 -12.7902 469.652 167.422 141.744 161.859 -1083.8 ENERGY: 3866400 6457.5404 12123.8993 5011.8288 248.5923 -113673.2791 1193.9124 2.4491 0.0000 35243.0411 -53392.0156 308.7776 -88635.0567 -53208.7477 308.2711 -12074.0275 210.5081 455008.9128 17.5639 15.0621 SMD 3866500 -5.87385 -8.52298 -33.0286 0 0 -89.757 PRESSURE: 3866500 -11197.8 -244.254 276.797 -244.254 -11658.5 453.103 277.508 453.942 -13073.6 GPRESSURE: 3866500 764.063 -69.4323 70.566 -125.724 371.78 407.74 265.953 301.077 -953.79 PRESSAVG: 3866500 752.586 -88.5599 81.2953 -88.5599 498.054 123.212 78.0032 114.348 -1239.23 GPRESSAVG: 3866500 752.868 -90.2883 81.0318 -97.1646 497.612 127.323 74.4382 99.0491 -1240.11 ENERGY: 3866500 6383.7986 12238.9758 5028.6327 241.2436 -113612.5402 1320.8069 1.5110 0.0000 35111.0672 -53286.5044 307.6213 -88397.5716 -53099.1852 308.5556 -11976.6166 60.6844 455682.7193 3.8037 3.4577 SMD 3866600 -6.22518 -8.98745 -33.3018 -0 -0 4.80387 PRESSURE: 3866600 -11299.3 -73.6637 -97.8498 -73.6637 -11793.3 168.659 -96.9746 161.125 -13202.2 GPRESSURE: 3866600 977.797 -11.704 -79.3864 -38.1437 217.853 208.336 -54.29 175.388 -1060.61 PRESSAVG: 3866600 838.139 -111.649 127.402 -111.649 435.926 147.401 127.716 143.691 -1237.2 GPRESSAVG: 3866600 850.297 -110.43 137.943 -107.651 437.767 150.74 130.422 149.804 -1239.55 ENERGY: 3866600 6277.3429 12101.2586 5068.5379 246.5039 -113791.5375 1464.0320 2.0677 0.0000 35364.6694 -53267.1251 309.8432 -88631.7945 -53081.9045 308.5541 -12098.2409 45.0121 454966.8576 12.2876 16.1718 SMD 3866700 -6.08602 -8.90369 -32.8898 0 0 -138.672 PRESSURE: 3866700 -11313.2 -474.856 85.9432 -474.856 -12041.6 177.143 92.8368 168.576 -13673.2 GPRESSURE: 3866700 713.624 -358.779 -55.5968 -519.785 82.3399 115.921 128.316 13.2495 -1575.35 PRESSAVG: 3866700 805.924 -54.203 -41.6978 -54.203 328.04 106.94 -37.2085 96.4177 -1168.32 GPRESSAVG: 3866700 800.171 -56.4491 -40.2392 -66.4693 327.027 101.835 -34.2226 106.938 -1163.2 ENERGY: 3866700 6349.3578 12273.4091 4994.2343 244.8624 -113320.9833 983.8773 2.3943 0.0000 35185.5292 -53287.3189 308.2737 -88472.8480 -53091.1187 308.5860 -12342.6391 -259.7966 456072.5565 -11.4508 -12.0007 SMD 3866800 -5.92548 -9.24238 -32.6472 0 0 -223.303 PRESSURE: 3866800 -11278.1 -32.2334 181.683 -32.2334 -11606.2 203.581 182.122 193.112 -13104.5 GPRESSURE: 3866800 814.07 -25.2833 69.6139 -76.6272 764.59 202.431 123.399 151.514 -879.448 PRESSAVG: 3866800 764.743 -105.216 54.3638 -105.216 405.97 104.831 57.6133 93.4234 -1171.18 GPRESSAVG: 3866800 753.368 -103.462 42.7906 -101.608 411.82 105.898 58.2036 90.3827 -1159.38 ENERGY: 3866800 6404.9357 12222.4108 4986.5710 243.3749 -113915.5135 1615.6703 1.4424 0.0000 35217.1716 -53223.9367 308.5510 -88441.1083 -53040.0656 308.3567 -11996.2857 233.0705 453468.4482 -0.1568 1.9375 SMD 3866900 -5.9881 -9.81587 -32.7731 0 0 -179.93 PRESSURE: 3866900 -12155 186.937 -84.2905 186.937 -11990.7 51.7893 -84.9983 42.6461 -13141.9 GPRESSURE: 3866900 589.719 90.6965 -62.6456 -19.7125 349.111 75.8791 -61.6158 56.464 -1149.41 PRESSAVG: 3866900 633.602 -140.912 -15.273 -140.912 408.829 93.2435 -13.4769 81.2476 -1052.06 GPRESSAVG: 3866900 652.965 -141.609 -10.3736 -141.956 404.823 99.2549 -15.9302 73.8201 -1063.4 ENERGY: 3866900 6409.4778 12262.0284 5033.9337 245.0713 -113640.9279 1193.9851 1.6658 0.0000 35306.3984 -53188.3675 309.3327 -88494.7659 -53005.3603 310.0094 -12429.1972 -70.1939 454485.7473 -3.2097 -1.8698 SMD 3867000 -6.53114 -9.74866 -32.7429 0 0 -190.738 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3867000 -11803 -355.863 -6.20856 -355.863 -12197.1 -119.373 -5.754 -132.06 -13286.9 GPRESSURE: 3867000 688.948 -321.081 28.4505 -159.035 342.912 22.7643 80.1589 62.3354 -897.118 PRESSAVG: 3867000 661.924 -212.762 111.922 -212.762 509.412 95.2878 112.027 86.1048 -1214.65 GPRESSAVG: 3867000 657.529 -201.936 114.955 -213.765 510.138 92.1019 107.934 98.0003 -1217.99 TIMING: 3867000 CPU: 2323.66, 0.0234566/step Wall: 2323.66, 0.0234566/step, 0.866593 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3867000 6320.7330 12314.7038 4992.2664 258.1418 -113559.6659 1181.6705 2.7748 0.0000 35301.2501 -53188.1255 309.2876 -88489.3755 -53004.8187 309.0610 -12429.0042 44.9140 454567.2756 -14.4384 -16.7735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3867000 WRITING COORDINATES TO DCD FILE AT STEP 3867000 WRITING COORDINATES TO RESTART FILE AT STEP 3867000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3867000 FINISHED WRITING RESTART VELOCITIES SMD 3867100 -6.27844 -9.78475 -32.7069 0 0 -203.601 PRESSURE: 3867100 -11820.8 -579.908 639.453 -579.908 -11716.1 32.8085 650.244 19.8057 -13964.7 GPRESSURE: 3867100 539.854 -504.251 148.847 -422.372 562.504 44.9203 436.501 217.992 -1344.65 PRESSAVG: 3867100 675.496 -225.404 80.5427 -225.404 520.76 66.9508 88.022 53.4583 -1195.68 GPRESSAVG: 3867100 668.573 -229.162 79.4969 -210.952 524.835 73.1284 92.0535 41.0498 -1194.75 ENERGY: 3867100 6383.6695 12327.9503 4985.1879 263.1169 -113660.4723 1331.0652 3.7504 0.0000 35121.0492 -53244.6831 307.7088 -88365.7322 -53056.5646 309.2166 -12500.5500 -80.7626 454928.9384 0.1908 -0.4487 SMD 3867200 -6.52212 -9.50606 -32.9504 0 0 -119.356 PRESSURE: 3867200 -12117.3 -316.241 -50.8787 -316.241 -11625.3 105.679 -36.2831 93.9595 -13940.4 GPRESSURE: 3867200 342.831 -195.878 7.71803 -77.1219 651.963 -0.830629 -69.4014 81.7005 -1397.42 PRESSAVG: 3867200 729.802 -190.97 135.241 -190.97 494.294 172.726 145.86 161.541 -1211.78 GPRESSAVG: 3867200 727.776 -181.43 139.507 -200.739 490.659 170.392 140.078 162.716 -1208.72 ENERGY: 3867200 6326.7893 12406.3331 5043.6612 235.5239 -113585.6146 1153.5404 4.1808 0.0000 35094.5090 -53321.0769 307.4763 -88415.5859 -53130.3203 308.5949 -12560.9827 -134.2091 455254.2759 4.1059 3.2387 SMD 3867300 -6.56068 -9.45715 -33.0863 0 0 -72.5114 PRESSURE: 3867300 -11703.6 -123.325 59.2617 -123.325 -11710.9 91.8506 82.1193 88.5359 -13418.8 GPRESSURE: 3867300 893.518 -8.46239 52.9215 -67.64 567.175 -161.44 94.9979 -14.5116 -1011.99 PRESSAVG: 3867300 670.493 -141.395 164.117 -141.395 515.529 92.4887 183.565 84.679 -1167.19 GPRESSAVG: 3867300 674.072 -159.152 153.329 -137.49 514.82 84.5422 188.155 81.47 -1173.15 ENERGY: 3867300 6322.0011 12331.4057 5068.6110 256.6981 -113793.7943 1380.1062 5.3547 0.0000 35094.0817 -53335.5357 307.4725 -88429.6174 -53151.9209 308.6925 -12277.7602 149.5675 454456.7948 6.2784 5.2468 SMD 3867400 -6.32564 -9.30526 -32.3881 0 0 -315.411 PRESSURE: 3867400 -11759.6 -361.367 195.728 -361.367 -11644.9 273.724 211.318 267.908 -13472.4 GPRESSURE: 3867400 300.153 -335.983 221.187 -81.448 115.733 112.17 -96.9868 58.175 -1343.61 PRESSAVG: 3867400 639.821 -175.324 62.4431 -175.324 432.025 50.8354 82.866 47.0844 -1085.92 GPRESSAVG: 3867400 639.37 -173.865 68.0528 -173.213 431.278 56.2222 83.8932 51.4665 -1089.76 ENERGY: 3867400 6441.6502 12286.8564 5010.6129 260.5401 -113497.9602 1109.3583 3.0095 0.0000 34956.8275 -53429.1053 306.2700 -88385.9329 -53249.0709 307.9656 -12292.3243 -309.2403 455939.9061 -4.6929 -6.3724 SMD 3867500 -6.18022 -9.50889 -32.3191 0 0 -339.734 PRESSURE: 3867500 -11943.6 -170.735 384.365 -170.735 -11946.6 321.11 392.025 313.448 -13490.8 GPRESSURE: 3867500 183.749 -67.2957 286.87 -146.618 66.0495 375.879 127.167 161.928 -1362.68 PRESSAVG: 3867500 605.48 -179.51 193.999 -179.51 553.836 24.3666 203.388 16.5861 -1150.16 GPRESSAVG: 3867500 609.962 -176.572 198.165 -184.837 546.498 25.3871 195.027 15.3381 -1151.61 ENERGY: 3867500 6434.1780 12288.0234 5007.6032 247.3870 -113781.8182 1162.2338 2.6204 0.0000 35236.3975 -53403.3749 308.7194 -88639.7724 -53216.3453 307.7599 -12460.3239 -370.9593 454936.9708 3.0520 1.6174 SMD 3867600 -6.08966 -9.58534 -32.9477 0 0 -121.684 PRESSURE: 3867600 -11347.2 -82.095 324.645 -82.095 -11381.3 -203.926 333.821 -208.162 -12809.9 GPRESSURE: 3867600 1044.19 89.0765 22.9705 24.4255 908.181 102.786 128.01 -243.026 -484.618 PRESSAVG: 3867600 641.42 -112.049 94.4318 -112.049 461.654 48.0721 103.333 40.4501 -1151.5 GPRESSAVG: 3867600 640.504 -122.574 91.3533 -107.197 469.668 44.5703 107.804 44.6813 -1147.58 ENERGY: 3867600 6259.5390 12290.9055 5005.0707 264.6279 -113821.0875 1406.8707 2.9777 0.0000 35172.4310 -53418.6650 308.1590 -88591.0960 -53237.7081 309.0085 -11846.1349 489.2512 454269.4096 -16.1410 -12.4680 SMD 3867700 -6.36433 -9.29331 -33.7746 -0 -0 165.235 PRESSURE: 3867700 -11829.3 -219.084 33.2361 -219.084 -11661.2 -67.1813 41.0016 -65.8457 -13477.9 GPRESSURE: 3867700 455.634 -184.58 -112.977 -174.864 419.908 185.927 -94.9417 -14.0883 -1345.7 PRESSAVG: 3867700 572.898 -57.2718 118.351 -57.2718 541.084 20.162 125.978 18.0648 -1122.04 GPRESSAVG: 3867700 579.453 -49.5886 109.364 -53.6874 526.008 27.2977 130.267 16.0812 -1123.05 ENERGY: 3867700 6342.2295 12319.9783 5005.1496 237.5500 -113658.7104 1224.9070 2.1347 0.0000 35132.2332 -53394.5281 307.8068 -88526.7613 -53210.8437 309.0207 -12322.8049 -156.7208 455411.9307 -2.6850 -5.8639 SMD 3867800 -6.52435 -9.65258 -33.6791 -0 -0 131.713 PRESSURE: 3867800 -12329.7 143.364 369.155 143.364 -12090.3 -240.935 372.424 -233.261 -13887.6 GPRESSURE: 3867800 123.352 135.06 252.181 143.875 14.2172 -236.706 -53.5288 -212.385 -1403.68 PRESSAVG: 3867800 654.533 83.3896 164.265 83.3896 524.22 -68.6639 170.265 -64.9054 -1259.17 GPRESSAVG: 3867800 653.939 81.833 165.331 75.2287 530.131 -68.0227 163.178 -68.3203 -1254.41 ENERGY: 3867800 6495.5488 12215.6279 4988.1680 242.4249 -113610.0358 1080.8878 2.6889 0.0000 35119.8030 -53464.8865 307.6979 -88584.6895 -53283.4784 308.3765 -12769.2121 -422.0369 455272.2469 -26.8042 -23.4463 SMD 3867900 -6.40061 -9.8608 -33.2424 0 0 -20.3411 PRESSURE: 3867900 -11945.8 25.9587 736.195 25.9587 -11996.3 257.424 734.799 260.324 -13820.4 GPRESSURE: 3867900 619.18 -52.2286 354.146 191.527 275.679 306.891 451.077 160.433 -1272.96 PRESSAVG: 3867900 558.488 16.3263 294.651 16.3263 515.766 2.33876 293.268 4.48253 -1017.86 GPRESSAVG: 3867900 557.783 26.0766 296.242 19.2963 525.156 -5.10526 298.422 -0.680977 -1015.12 ENERGY: 3867900 6320.8745 12173.2767 4942.8433 262.6213 -113611.8477 1183.2337 2.1698 0.0000 35264.3595 -53462.4690 308.9644 -88726.8285 -53275.1787 308.2938 -12587.5204 -126.0342 455587.5911 18.7981 22.6072 SMD 3868000 -6.1021 -9.31006 -33.0109 0 0 -101.127 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3868000 WRITING COORDINATES TO RESTART FILE AT STEP 3868000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3868000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3868000 -12223.1 -164.723 633.059 -164.723 -11800.8 -344.854 636.532 -358.148 -13477.2 GPRESSURE: 3868000 293.859 -217.182 166.451 -46.1672 364.828 -178.365 308.97 -164.017 -1046.5 PRESSAVG: 3868000 466.597 -15.7929 284.454 -15.7929 447.901 -32.3087 283.295 -34.8178 -1043.07 GPRESSAVG: 3868000 460.687 -31.6646 281.652 -4.99131 447.188 -24.7627 282.571 -30.016 -1048.06 TIMING: 3868000 CPU: 2347.3, 0.0236429/step Wall: 2347.3, 0.0236429/step, 0.866908 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3868000 6358.2035 12162.0599 4998.6620 278.0095 -113763.3871 1235.4004 2.8739 0.0000 35277.0449 -53451.1329 309.0755 -88728.1779 -53269.8288 308.7081 -12500.3734 -129.2694 454985.1619 -42.8568 -46.7283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3868000 SMD 3868100 -5.75699 -9.04706 -33.3153 -0 -0 4.27463 PRESSURE: 3868100 -12364 -133.059 309.241 -133.059 -11605.7 279.744 315.487 268.504 -13249 GPRESSURE: 3868100 227.257 -113.571 187.512 139.311 517.606 235.433 43.7993 162.408 -1190.45 PRESSAVG: 3868100 526.626 -67.3318 177.337 -67.3318 554.563 -2.13452 182.812 -17.5395 -1098.14 GPRESSAVG: 3868100 528.413 -55.3794 180.926 -72.876 555.282 -8.93514 179.633 -18.8342 -1099.77 ENERGY: 3868100 6461.2368 12265.9812 4954.4664 251.4571 -113670.2028 1231.1084 3.5166 0.0000 35041.3717 -53461.0647 307.0107 -88502.4364 -53277.1357 308.7987 -12406.2261 -148.5304 455828.4353 -5.6507 -5.3581 SMD 3868200 -6.05592 -8.95022 -33.4418 -0 -0 47.8563 PRESSURE: 3868200 -12090.9 -126.116 227.226 -126.116 -11505 234.792 241.112 235.155 -12864.6 GPRESSURE: 3868200 352.459 57.0054 46.698 -91.3609 842.231 223.308 78.042 271.123 -792.568 PRESSAVG: 3868200 569.979 -42.9052 226.069 -42.9052 453.599 147.2 233.889 140.735 -1052.58 GPRESSAVG: 3868200 570.792 -44.6913 217.642 -56.1151 458.134 142.788 232.773 145.466 -1056.4 ENERGY: 3868200 6358.6266 12195.6532 4987.9252 244.6156 -113621.0266 1263.6984 2.8819 0.0000 35057.3762 -53510.2494 307.1509 -88567.6256 -53326.6801 307.7950 -12153.4986 134.0407 456540.1566 -9.6665 -9.1571 LDB: ============= START OF LOAD BALANCING ============== 2360.18 LDB: ============== END OF LOAD BALANCING =============== 2360.18 SMD 3868300 -6.25123 -8.59634 -33.7761 -0 -0 163.664 PRESSURE: 3868300 -11523.7 -10.8475 161.912 -10.8475 -11753.9 235.626 167.244 228.227 -13160.1 GPRESSURE: 3868300 746.731 41.678 9.53802 45.4343 567.558 184.641 170.883 158.727 -875.297 PRESSAVG: 3868300 635.445 3.06849 153.981 3.06849 593.966 161.967 163.687 161.466 -1260.25 GPRESSAVG: 3868300 634.866 3.57176 166.951 1.35252 585.258 179.187 172.274 161.076 -1260.09 ENERGY: 3868300 6364.6667 12384.2415 5025.0884 264.4417 -113967.8484 1370.8637 1.7695 0.0000 35027.1478 -53529.6290 306.8861 -88556.7768 -53339.6244 308.8408 -12145.9197 146.3306 455239.1167 -10.2810 -13.3235 LDB: ============= START OF LOAD BALANCING ============== 2362.52 LDB: TIME 2362.52 LOAD: AVG 1.6221 MAX 1.68082 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33517 LDB: TIME 2362.52 LOAD: AVG 1.6221 MAX 1.68082 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33517 LDB: ============== END OF LOAD BALANCING =============== 2362.52 SMD 3868400 -6.31073 -9.10545 -33.242 0 0 -22.2281 PRESSURE: 3868400 -11987.4 69.3265 22.0766 69.3265 -11653.5 69.9181 34.8508 62.3515 -13379.2 GPRESSURE: 3868400 570.096 100.561 -129.114 69.6829 603.6 49.8623 -72.182 -135.556 -1208.04 PRESSAVG: 3868400 679.115 10.9408 157.648 10.9408 493.937 61.1545 168.428 50.7525 -1018.14 GPRESSAVG: 3868400 672.998 14.3428 166.804 11.2242 494.706 44.7073 149.369 47.0518 -1014.49 ENERGY: 3868400 6365.2181 12193.4667 5013.3703 233.1699 -113476.4592 1027.0121 2.8317 0.0000 35069.4545 -53571.9358 307.2567 -88641.3904 -53385.8016 308.5808 -12340.0345 -11.4479 455861.0885 51.6375 51.0698 SMD 3868500 -6.01543 -9.33678 -33.2261 0 0 -28.0887 PRESSURE: 3868500 -11625.4 -143.673 186.226 -143.673 -11472.5 101.643 190.441 96.8609 -12892.2 GPRESSURE: 3868500 715.279 23.3119 146.224 -205.373 715.153 -20.8087 224.618 -89.233 -885.921 PRESSAVG: 3868500 712.965 -26.7079 130.491 -26.7079 464.697 2.89884 138.361 -4.19433 -1129.15 GPRESSAVG: 3868500 715.847 -36.3171 121.242 -26.3439 463.954 18.8566 144.205 -9.79239 -1131 ENERGY: 3868500 6348.0625 12175.6935 5007.4743 238.1878 -113799.3157 1375.4225 2.0324 0.0000 35150.4941 -53501.9487 307.9668 -88652.4427 -53315.9460 308.1756 -11996.7131 181.5037 455117.8977 16.1710 16.2662 SMD 3868600 -6.21095 -9.1762 -33.3024 0 0 -1.93348 PRESSURE: 3868600 -10739.4 150.537 233.96 150.537 -11446.2 -46.0768 245.18 -51.1779 -13538.5 GPRESSURE: 3868600 1319.11 149.46 306.454 56.0743 672.27 -209.772 253.08 -144.241 -1146.85 PRESSAVG: 3868600 775.898 -39.6717 203.418 -39.6717 402.85 207.137 210.408 203.821 -1223.6 GPRESSAVG: 3868600 765.196 -30.9926 204.233 -39.551 410.28 193.112 216.917 213.265 -1225.42 ENERGY: 3868600 6396.2590 12345.7047 5079.3526 249.6284 -113663.5386 1304.3829 1.8021 0.0000 34848.2799 -53438.1289 305.3190 -88286.4089 -53260.8373 307.9584 -11908.0535 281.5123 454511.4045 -14.9520 -16.6496 SMD 3868700 -6.22965 -9.00009 -33.1948 0 0 -39.6753 PRESSURE: 3868700 -11812.5 224.106 130.263 224.106 -12071.2 128.926 139.851 115.854 -13719.5 GPRESSURE: 3868700 574.217 121.065 229.353 -45.87 104.545 57.7473 233.67 -28.7981 -1330.72 PRESSAVG: 3868700 787.632 85.7231 128.822 85.7231 500.687 71.7847 138.965 59.8652 -1197.85 GPRESSAVG: 3868700 797.646 82.8845 118.989 89.6876 502.185 75.2266 135.728 53.0596 -1197.43 ENERGY: 3868700 6441.1879 12194.4469 4978.1394 255.6757 -113972.5708 1352.9392 1.4185 0.0000 35315.0872 -53433.6760 309.4088 -88748.7632 -53250.1582 308.8635 -12534.3788 -217.3186 453719.7175 30.1575 34.1333 SMD 3868800 -5.75778 -8.85108 -33.0949 0 0 -74.7354 PRESSURE: 3868800 -10933.1 164.636 251.417 164.636 -11210.1 -142.465 251.547 -144.563 -12927.4 GPRESSURE: 3868800 1082.35 -61.0039 158.083 132.415 713.582 -41.0794 103.685 -168.298 -855.365 PRESSAVG: 3868800 700.75 50.0368 47.343 50.0368 478.917 134.654 51.3589 127.933 -1137.51 GPRESSAVG: 3868800 706.894 46.9798 60.3771 56.7902 477.586 131.645 57.8139 136.575 -1135.91 ENERGY: 3868800 6374.1836 12178.8472 5045.9654 254.2960 -113346.7969 973.3635 0.9652 0.0000 35066.3028 -53452.8731 307.2291 -88519.1759 -53265.4512 308.5455 -11690.2038 313.5221 454478.0446 14.0539 16.1888 SMD 3868900 -5.34368 -8.79905 -33.102 0 0 -72.5989 PRESSURE: 3868900 -11753.7 -34.412 132.698 -34.412 -11822.3 119.343 130.448 121.482 -13683.1 GPRESSURE: 3868900 535.672 -349.953 55.5107 -175.602 458.342 95.1641 207.026 25.8669 -1292.55 PRESSAVG: 3868900 828.424 1.49822 98.0728 1.49822 557.834 183.321 94.273 184.579 -1353.05 GPRESSAVG: 3868900 826.186 7.90038 98.3615 6.03411 556.832 186.559 82.7522 178.899 -1348.59 ENERGY: 3868900 6476.4163 11972.2247 5007.9603 232.7076 -113256.0236 1004.7023 0.3787 0.0000 35135.8615 -53425.7722 307.8386 -88561.6337 -53235.8839 307.4818 -12419.7034 -99.5135 454557.8172 11.0677 11.4771 SMD 3869000 -5.34691 -8.18016 -32.9576 0 0 -123.102 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3869000 -11687 161.148 54.4722 161.148 -12297.3 255.641 52.9681 252.651 -13895.9 GPRESSURE: 3869000 646.09 -112.608 31.927 -53.0955 81.2269 263.275 143.009 16.9308 -1672.25 PRESSAVG: 3869000 754.959 5.32564 84.1397 5.32564 479.842 190.232 83.4267 189.25 -1224.42 GPRESSAVG: 3869000 750.503 -1.46752 77.6925 -3.73123 476.005 197.19 101.92 192.072 -1227.36 TIMING: 3869000 CPU: 2370.75, 0.0234519/step Wall: 2370.75, 0.0234519/step, 0.853387 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3869000 6404.2686 12221.0355 5012.5472 236.8722 -113514.2263 1056.5154 0.1709 0.0000 35225.0431 -53357.7733 308.6199 -88582.8164 -53168.6099 307.9868 -12626.7286 -314.9774 455284.7011 3.4612 -0.2847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3869000 WRITING COORDINATES TO DCD FILE AT STEP 3869000 WRITING COORDINATES TO RESTART FILE AT STEP 3869000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3869000 FINISHED WRITING RESTART VELOCITIES SMD 3869100 -5.43316 -8.05501 -33.3244 -0 -0 3.97501 PRESSURE: 3869100 -11090.8 -29.6546 -172.28 -29.6546 -11167.8 147.977 -176.605 142.307 -13599.4 GPRESSURE: 3869100 997.856 -212.586 -114.303 6.61829 993.813 -41.7214 13.9822 -131.354 -1244.78 PRESSAVG: 3869100 838.15 -80.7221 77.8196 -80.7221 472.452 80.0142 76.0211 74.5747 -1324.68 GPRESSAVG: 3869100 845.364 -83.2471 78.9131 -71.7732 467.42 77.8855 65.3481 70.2163 -1325.06 ENERGY: 3869100 6402.3970 12040.1131 4973.2266 258.9987 -113591.4909 1252.1142 0.6392 0.0000 35206.3194 -53457.6828 308.4559 -88664.0022 -53267.8312 308.4264 -11952.6759 248.9632 454813.0983 -4.6931 -4.0917 SMD 3869200 -5.51869 -7.6708 -33.4423 -0 -0 44.573 PRESSURE: 3869200 -11281.4 -62.37 17.3511 -62.37 -11973 -6.39134 20.965 -15.523 -13663.4 GPRESSURE: 3869200 634.647 -25.3494 265.869 41.8599 473.196 85.3856 102.733 76.8374 -1142.73 PRESSAVG: 3869200 707.003 -32.5859 169.648 -32.5859 539.798 88.1512 168.341 78.4864 -1207.21 GPRESSAVG: 3869200 694.323 -23.2749 171.957 -38.572 542.039 85.1976 174.551 75.8467 -1202.34 ENERGY: 3869200 6269.3609 12146.0196 5026.4925 260.7697 -113574.5955 1137.9688 2.0423 0.0000 35262.4193 -53469.5224 308.9474 -88731.9417 -53277.9763 308.7828 -12305.9227 -11.6299 455436.2350 13.1970 11.3390 SMD 3869300 -5.57064 -7.4483 -33.1449 0 0 -59.0932 PRESSURE: 3869300 -11757.4 -190.573 -17.2831 -190.573 -11992.3 162.561 -13.8066 147.284 -13488.8 GPRESSURE: 3869300 548.942 -87.8569 -86.5445 -163.69 310.381 192.104 -12.6506 402.191 -1399.49 PRESSAVG: 3869300 722.095 -49.1063 110.775 -49.1063 473.567 139.516 115.56 125.969 -1231.53 GPRESSAVG: 3869300 724.717 -51.3257 102.345 -54.4019 473.036 136.995 118.513 134.298 -1233.2 ENERGY: 3869300 6339.3854 12165.9071 5023.6519 252.8658 -113480.6317 1215.4521 1.7222 0.0000 35094.6470 -53387.0002 307.4775 -88481.6472 -53201.4886 308.8034 -12412.8292 -180.0543 455756.4579 -11.9559 -11.8155 SMD 3869400 -5.83296 -7.42436 -33.4161 -0 -0 34.7598 PRESSURE: 3869400 -11527.7 -411.765 -79.7513 -411.765 -11403.6 144.868 -80.514 137.559 -13332.9 GPRESSURE: 3869400 809.658 -178.993 -53.3715 -41.9257 867.884 206.17 -106.176 279.919 -1228.27 PRESSAVG: 3869400 780.112 -12.7988 53.6582 -12.7988 514.33 71.7733 54.8198 59.9917 -1286.71 GPRESSAVG: 3869400 784.537 -10.2289 56.1986 -17.4579 512.828 66.1982 43.0645 60.2689 -1289.46 ENERGY: 3869400 6370.6751 12169.2763 5026.1758 248.0601 -113449.6420 1142.1285 1.4869 0.0000 35163.3156 -53328.5237 308.0791 -88491.8393 -53141.2682 308.7036 -12088.0516 149.7565 454790.6137 2.5786 2.6361 SMD 3869500 -5.87436 -7.5403 -33.9251 -0 -0 211.266 PRESSURE: 3869500 -10373.1 -469.172 -201.01 -469.172 -11705.4 -71.7262 -196.755 -79.627 -13328.3 GPRESSURE: 3869500 1498.03 -103.567 -52.9764 -127.071 720.427 110.468 23.0678 154.811 -928.081 PRESSAVG: 3869500 775.479 -43.5827 91.6712 -43.5827 511.698 80.6728 97.0855 74.831 -1298.83 GPRESSAVG: 3869500 775.844 -45.3125 96.4817 -30.9871 519.184 89.4131 93.4302 73.6711 -1297.05 ENERGY: 3869500 6338.8591 12202.4619 5018.9995 259.5432 -113690.8955 1467.9504 0.8441 0.0000 35093.9170 -53308.3201 307.4711 -88402.2372 -53116.1588 308.1781 -11802.2755 430.1267 454438.3879 -3.8855 -0.6736 SMD 3869600 -5.8186 -7.33096 -34.0551 -0 -0 256.081 PRESSURE: 3869600 -11148.4 22.1939 170.822 22.1939 -11728.5 53.3192 178.461 51.7238 -13186.1 GPRESSURE: 3869600 904.578 99.9388 160.349 92.3701 713.025 274.02 130.046 144.441 -907.037 PRESSAVG: 3869600 862.885 -0.733546 104.23 -0.733546 481.434 193.283 113.028 188.807 -1324.89 GPRESSAVG: 3869600 863.909 2.41352 104.827 -4.95126 479.569 188.904 120.605 185.897 -1319.73 ENERGY: 3869600 6366.1005 12216.4692 5056.4586 260.7412 -113892.2513 1473.5569 1.5153 0.0000 35213.4176 -53303.9921 308.5181 -88517.4097 -53112.9019 308.7422 -12021.0005 236.8553 455386.5134 6.4756 7.9149 SMD 3869700 -5.32467 -7.11112 -33.4308 -0 -0 38.8354 PRESSURE: 3869700 -11241.5 -420.778 251.852 -420.778 -11771.4 7.77423 254.681 5.47033 -13559.4 GPRESSURE: 3869700 1040.28 -180.709 392.474 -176.411 458.955 43.5705 273.438 86.2712 -1095.93 PRESSAVG: 3869700 784.188 -42.0205 214.732 -42.0205 551.84 77.0206 216.868 77.2276 -1292.56 GPRESSAVG: 3869700 787.003 -50.1155 207.58 -38.3707 544.083 78.4085 215.497 76.5472 -1296.93 ENERGY: 3869700 6299.4834 12267.6904 5065.3788 244.7652 -113519.4552 1345.2718 0.9586 0.0000 35087.5498 -53208.3573 307.4153 -88295.9071 -53015.0811 309.4674 -12190.7520 134.4353 455516.4292 14.4886 11.3841 SMD 3869800 -5.20009 -7.14552 -33.3754 -0 -0 19.2516 PRESSURE: 3869800 -11579.6 -124.991 459.956 -124.991 -11712.6 98.7091 463.163 79.8116 -13691.6 GPRESSURE: 3869800 879.615 100.312 390.014 131.19 413.643 -20.1717 501.382 3.41345 -1180.1 PRESSAVG: 3869800 723.581 -78.4308 189.062 -78.4308 498.259 97.3959 193.857 84.1202 -1266.4 GPRESSAVG: 3869800 722.858 -70.3519 186.244 -84.1867 502.224 99.8701 198.27 78.9151 -1270.49 ENERGY: 3869800 6429.1045 12236.3092 5074.7666 246.7750 -113419.5697 1174.3956 1.4895 0.0000 35016.0945 -53240.6349 306.7892 -88256.7294 -53055.3271 308.6148 -12327.9130 37.7192 455304.0885 -14.8539 -15.1367 SMD 3869900 -5.15956 -7.23454 -33.3577 -0 -0 12.7655 PRESSURE: 3869900 -10973.5 -121.643 555.607 -121.643 -11270.2 200.792 557.379 189.195 -13534.3 GPRESSURE: 3869900 1119.18 -113.51 382.375 -35.2005 614.998 240.479 340.013 11.9538 -1152.03 PRESSAVG: 3869900 862.662 28.2141 172.63 28.2141 507.698 205.528 174.032 189.889 -1306.13 GPRESSAVG: 3869900 858.771 11.3829 171.857 33.2908 501.966 204.336 179.016 191.388 -1300.34 ENERGY: 3869900 6387.2998 12225.1987 4977.9274 257.0460 -113442.5426 1240.6537 1.9345 0.0000 35238.6839 -53113.7987 308.7394 -88352.4826 -52927.3369 308.8554 -11925.9871 194.0481 455852.1911 21.4116 20.1324 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3870000 -4.29648 -7.4894 -32.6817 0 0 -222.424 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3870000 -11359.2 -48.241 607.882 -48.241 -12097.9 -145.084 606.601 -148.631 -13725.2 GPRESSURE: 3870000 552.038 -115.354 464.419 -115.548 205.932 -37.2352 386.636 -86.3629 -1553.55 PRESSAVG: 3870000 800.639 -62.4049 111.14 -62.4049 414.685 119.935 113.755 116.437 -1257.32 GPRESSAVG: 3870000 802.518 -49.5783 109.664 -77.4758 417.458 125.248 112.684 117.319 -1257.33 TIMING: 3870000 CPU: 2394.32, 0.0235634/step Wall: 2394.32, 0.0235634/step, 0.850901 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870000 6383.2571 12133.6188 4960.1973 253.0517 -113197.1572 1251.1835 1.3011 0.0000 35170.1934 -53044.3542 308.1394 -88214.5476 -52859.7406 309.3920 -12394.0974 -265.1948 456952.5784 -13.9998 -12.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 WRITING COORDINATES TO DCD FILE AT STEP 3870000 WRITING COORDINATES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART VELOCITIES SMD 3870100 -4.38505 -8.07366 -32.2248 0 0 -381.52 PRESSURE: 3870100 -11398.7 -273.246 206.865 -273.246 -11715.7 -96.649 209.662 -89.2287 -13725.9 GPRESSURE: 3870100 792.993 -156.95 222.272 -153.134 417.699 -214.079 263.63 -37.3483 -1159.3 PRESSAVG: 3870100 794.507 -120.916 263.361 -120.916 503.365 155.457 231.063 146.857 -1294.12 GPRESSAVG: 3870100 791.005 -118.071 275.902 -112.459 510.255 144.858 215.699 163.458 -1299.36 ENERGY: 3870100 6288.1709 12418.2340 5064.3732 264.0256 -113524.1386 1326.5274 1.5721 0.0000 35164.6172 -52996.6183 308.0905 -88161.2355 -52810.7682 309.5570 -12280.0973 17.1295 456416.4143 1.2495 0.6322 SMD 3870200 -4.6747 -8.60241 -32.5231 0 0 -278.236 PRESSURE: 3870200 -11007.5 179.758 13.4206 179.758 -11417.8 443.718 18.2976 448.837 -13189.4 GPRESSURE: 3870200 1042.51 -11.2198 111.292 144.442 638.974 224.977 138.712 114.068 -650.688 PRESSAVG: 3870200 880.182 -67.2808 261.506 -67.2808 428.5 100.613 267.2 105.036 -1291.49 GPRESSAVG: 3870200 876.827 -74.1966 251.456 -58.3026 426.827 100.906 283.174 98.4094 -1283.66 ENERGY: 3870200 6390.9867 12203.9904 5003.0549 245.8845 -113679.3032 1434.3494 2.4592 0.0000 35380.7889 -53017.7894 309.9845 -88398.5782 -52831.6082 309.8973 -11871.5836 343.5983 456784.7050 5.7322 6.6634 SMD 3870300 -5.31219 -8.82421 -33.0608 0 0 -91.7955 PRESSURE: 3870300 -10871.6 -54.6358 777.727 -54.6358 -11394.7 241.196 784.093 235.886 -13541.7 GPRESSURE: 3870300 1119.24 -205.037 302.257 -216.293 716.829 212.064 486.433 116.153 -754.853 PRESSAVG: 3870300 810.13 -63.355 226.409 -63.355 360.823 115.26 232.283 119.508 -1253.17 GPRESSAVG: 3870300 811.063 -54.1602 222.433 -69.5298 359.033 124.894 221.29 108.026 -1262.6 ENERGY: 3870300 6377.5802 12302.4329 5053.9241 256.2368 -113749.8962 1535.4724 1.3018 0.0000 35205.4393 -53017.5088 308.4482 -88222.9480 -52830.3827 309.6407 -11936.0087 360.4057 455972.4249 -27.4057 -30.8343 SMD 3870400 -5.62575 -8.48314 -33.5706 -0 -0 84.9835 PRESSURE: 3870400 -10685.2 -489.935 -94.9342 -489.935 -11465.6 340.437 -88.9268 337.113 -13644.7 GPRESSURE: 3870400 1012.31 -456.299 -49.4012 -440.199 664.564 22.662 -14.2069 298.523 -1158.9 PRESSAVG: 3870400 841.148 57.9192 173.83 57.9192 358.806 75.1275 180.567 69.8721 -1217.11 GPRESSAVG: 3870400 833.712 51.0679 179.745 54.0275 364.673 81.9466 186.186 80.4179 -1217 ENERGY: 3870400 6319.3197 12342.8104 5041.3887 250.9215 -113785.5036 1481.2615 1.3332 0.0000 35214.2213 -53134.2471 308.5251 -88348.4685 -52942.4106 309.5421 -11931.8694 172.6593 455391.3807 -5.7177 -6.2066 SMD 3870500 -5.67852 -8.31053 -33.4224 -0 -0 33.1296 PRESSURE: 3870500 -11448.9 -19.4455 176.574 -19.4455 -11567.5 459.987 178.287 456.522 -13204.1 GPRESSURE: 3870500 519.563 196.51 326.146 40.7127 324.385 263.092 298.607 288.527 -1075.56 PRESSAVG: 3870500 842.07 -25.7138 156.408 -25.7138 394.973 58.6728 161.262 53.9161 -1292.74 GPRESSAVG: 3870500 843.87 -23.1008 157.817 -19.9932 399.645 39.4932 165.158 57.2134 -1288.99 ENERGY: 3870500 6292.4166 12212.6492 4995.6690 250.3382 -113700.7080 1336.4471 0.6066 0.0000 35527.0982 -53085.4831 311.2663 -88612.5813 -52895.6286 309.3495 -12073.4839 -77.2049 454689.3327 -18.5641 -15.1575 SMD 3870600 -5.53582 -8.22103 -33.4294 -0 -0 35.235 PRESSURE: 3870600 -11874.6 -189.369 206.372 -189.369 -12141 373.106 205.605 374.017 -13406.9 GPRESSURE: 3870600 529.219 -78.2351 175.9 -136.465 30.1423 186.569 181.859 130.015 -1356.68 PRESSAVG: 3870600 692.931 -56.5658 141.125 -56.5658 352.38 97.0626 141.918 96.1141 -1150.83 GPRESSAVG: 3870600 708.483 -52.9851 146.58 -57.2276 345.927 95.7361 139.625 82.3698 -1151.3 ENERGY: 3870600 6442.2255 12193.0799 5008.4073 253.4677 -113286.2455 1072.5506 0.9281 0.0000 35243.0961 -53072.4905 308.7781 -88315.5866 -52882.8743 309.6743 -12474.1591 -265.7730 456154.7606 -35.1744 -32.2962 SMD 3870700 -5.19168 -7.48802 -33.4694 -0 -0 48.7878 PRESSURE: 3870700 -11175 -231.879 364.207 -231.879 -11657.6 35.703 366.447 32.4557 -12916.3 GPRESSURE: 3870700 1352.04 47.6332 136.266 -90.2759 839.993 -129.352 184.311 55.3238 -706.56 PRESSAVG: 3870700 823.153 -66.5965 140.988 -66.5965 321.985 168.124 140.032 166.631 -1174.84 GPRESSAVG: 3870700 826.427 -65.0624 132.866 -66.5368 334.419 171.876 137.412 171.032 -1175.82 ENERGY: 3870700 6307.1688 12171.8859 5060.9515 266.2899 -113882.1622 1476.5550 1.4538 0.0000 35398.9887 -53198.8686 310.1439 -88597.8573 -53016.0084 309.2665 -11916.3025 495.1567 454216.8413 -9.9004 -4.9931 SMD 3870800 -5.13985 -7.05787 -33.4705 -0 -0 48.8059 PRESSURE: 3870800 -11701.3 -224.251 288.825 -224.251 -12674.9 410.621 291.534 409.032 -13398.8 GPRESSURE: 3870800 535.668 -213.579 84.1423 -168.129 -71.5532 220.876 303.386 222.078 -1362.72 PRESSAVG: 3870800 868.977 -19.9076 182.3 -19.9076 351.637 69.6838 183.549 70.5656 -1196.71 GPRESSAVG: 3870800 857.34 -22.3196 181.186 -24.5895 346.003 69.1057 181.059 85.8379 -1204.11 ENERGY: 3870800 6380.0997 12263.9936 4980.3306 239.7148 -113660.2460 1199.8779 2.3034 0.0000 35284.8282 -53309.0978 309.1437 -88593.9260 -53126.8766 309.0842 -12591.6529 -299.5365 455241.5110 7.9681 -0.2559 SMD 3870900 -4.81417 -7.2307 -33.4508 -0 -0 41.6342 PRESSURE: 3870900 -11937.7 104.774 363.797 104.774 -12186.5 318.045 373.697 307.231 -12932.2 GPRESSURE: 3870900 623.406 145.886 82.7349 44.1749 360.764 43.8193 244.222 186.62 -972.338 PRESSAVG: 3870900 856.319 -88.1573 57.4201 -88.1573 199.594 -19.4003 64.117 -25.6829 -1014.29 GPRESSAVG: 3870900 857.696 -89.0513 69.2026 -82.4483 191.93 -21.0502 61.4441 -41.8257 -1013.91 ENERGY: 3870900 6308.9523 12189.8923 5051.2097 244.0496 -113584.7944 1257.3209 2.4421 0.0000 35158.0363 -53372.8912 308.0328 -88530.9275 -53189.4074 308.1329 -12352.1105 3.9436 456218.2376 13.8732 11.9052 SMD 3871000 -5.0597 -6.85031 -33.3044 0 0 -9.60431 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3871000 -12341.1 110.501 330.501 110.501 -12019.8 100.64 338.49 92.9381 -13942.8 GPRESSURE: 3871000 325.164 -84.7039 173.871 41.4486 85.829 -0.689813 297.977 117.351 -1782.52 PRESSAVG: 3871000 760.378 5.73421 168.31 5.73421 387.394 69.8926 177.991 60.5773 -1114.53 GPRESSAVG: 3871000 755.933 1.22437 160.097 11.0263 375.529 75.4161 183.407 61.8356 -1098.1 TIMING: 3871000 CPU: 2417.8, 0.023481/step Wall: 2417.8, 0.023481/step, 0.841401 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3871000 6387.6633 12121.9569 5019.0571 275.1885 -113567.2585 1252.0315 1.4914 0.0000 35193.8384 -53316.0315 308.3465 -88509.8699 -53124.9828 308.8339 -12767.9051 -457.1769 456383.4817 11.0813 11.1219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3871000 WRITING COORDINATES TO DCD FILE AT STEP 3871000 WRITING COORDINATES TO RESTART FILE AT STEP 3871000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3871000 FINISHED WRITING RESTART VELOCITIES SMD 3871100 -5.10124 -6.75372 -33.1397 0 0 -67.1351 PRESSURE: 3871100 -11582.4 -344.54 147.341 -344.54 -11706.2 260.45 150.525 258.782 -13035 GPRESSURE: 3871100 896.573 -230.307 197.759 -215.383 639.6 222.055 198.786 292.086 -991.651 PRESSAVG: 3871100 783.825 -59.2976 220.311 -59.2976 278.076 81.3959 225.323 75.7732 -1028.22 GPRESSAVG: 3871100 790.022 -57.5501 227.363 -67.8033 279.092 78.4864 213.515 80.5186 -1043.77 ENERGY: 3871100 6366.3173 12275.0057 4998.6415 234.2334 -113820.3809 1434.7422 1.8460 0.0000 35101.7421 -53407.8526 307.5396 -88509.5947 -53220.6474 308.7196 -12107.8511 181.5077 455848.3720 11.2272 8.4478 SMD 3871200 -4.9496 -6.61158 -33.2044 0 0 -45.0117 PRESSURE: 3871200 -11158.5 89.971 255.729 89.971 -11757.4 104.578 258.086 103.462 -12961.1 GPRESSURE: 3871200 834.667 203.817 252.505 -22.359 476.337 202.428 172.675 127.703 -850.107 PRESSAVG: 3871200 706.793 -75.8455 95.0225 -75.8455 340.073 41.634 97.9823 41.5004 -1055.83 GPRESSAVG: 3871200 703.305 -76.0211 95.7469 -70.3704 351.637 55.9161 105.429 35.56 -1051.48 ENERGY: 3871200 6466.5079 12086.8507 5011.7670 253.0599 -113866.4407 1412.0493 2.5595 0.0000 35228.3737 -53405.2726 308.6491 -88633.6463 -53215.9017 308.2692 -11959.0044 153.6325 455671.5165 -2.9875 1.1542 SMD 3871300 -4.83115 -6.46954 -33.2422 0 0 -32.2362 PRESSURE: 3871300 -11662 -335.182 143.05 -335.182 -11894.7 261.922 148.201 249.344 -13090.4 GPRESSURE: 3871300 496.86 -164.495 143.626 -261.423 113.464 142.133 132.693 84.5745 -1166.72 PRESSAVG: 3871300 678.347 11.9779 144.52 11.9779 405.215 64.8002 148.149 58.3237 -1040.32 GPRESSAVG: 3871300 683.137 23.1558 136.427 4.61847 403.769 62.5003 147.143 52.2583 -1037.98 ENERGY: 3871300 6494.3665 12243.1801 5025.6533 230.8921 -113510.3223 1035.7215 3.0519 0.0000 34967.9092 -53509.5477 306.3671 -88477.4569 -53329.4365 308.6382 -12215.6958 -185.4643 455237.4103 14.4136 16.3097 SMD 3871400 -4.68914 -6.31761 -33.317 0 0 -6.59622 PRESSURE: 3871400 -11498 -238.537 159.047 -238.537 -11760 177.35 165.321 161.636 -12723.3 GPRESSURE: 3871400 1012.5 -64.6318 171.566 -105.408 510.051 81.2319 295.86 -70.5576 -597.351 PRESSAVG: 3871400 664.527 -7.46841 67.5849 -7.46841 400.834 92.242 74.1631 77.0524 -1038.42 GPRESSAVG: 3871400 673.349 -23.5598 77.8931 1.63117 396.78 88.4761 85.2541 74.7876 -1034.4 ENERGY: 3871400 6433.1304 12064.2764 4993.3559 245.1365 -113595.9945 1185.4829 3.9061 0.0000 35148.8353 -53521.8710 307.9522 -88670.7063 -53342.0125 308.0139 -11993.7476 308.4011 454379.7598 8.9808 11.9094 SMD 3871500 -4.50483 -6.51869 -33.2437 0 0 -32.4032 PRESSURE: 3871500 -11722.9 -162.614 310.187 -162.614 -11639.5 -227.518 279.778 -258.575 -12431.5 GPRESSURE: 3871500 731.903 -91.9132 118.687 -8.42835 615.739 -78.2536 325.448 -35.6767 -616.963 PRESSAVG: 3871500 622.308 -26.1761 135.66 -26.1761 394.605 47.2544 116.568 17.3432 -1129.64 GPRESSAVG: 3871500 619.843 -20.1003 130.09 -32.9573 396.239 45.2046 112.932 33.0432 -1138.36 ENERGY: 3871500 6450.9498 12263.8196 5057.5215 232.5777 -113852.8001 1357.7445 3.9302 0.0000 34974.0279 -53512.2288 306.4207 -88486.2567 -53333.4167 308.1286 -11931.2862 243.5597 454602.1697 -37.5749 -40.7580 SMD 3871600 -4.7525 -6.69769 -33.3777 -0 -0 13.7911 PRESSURE: 3871600 -11539.2 27.7389 350.492 27.7389 -12261.6 112.667 358.011 97.8234 -13025.6 GPRESSURE: 3871600 917.657 38.1896 338.463 32.7878 229.945 268.431 392.008 62.8441 -918.674 PRESSAVG: 3871600 711.872 11.3986 272.914 11.3986 333.181 70.4998 268.844 50.8548 -1001.81 GPRESSAVG: 3871600 701.986 16.2043 263.819 13.1433 335.752 73.4233 263.221 51.3193 -1001.21 ENERGY: 3871600 6457.6992 12109.6382 4985.9096 243.6667 -113956.9107 1472.4620 3.7785 0.0000 35164.1333 -53519.6232 308.0863 -88683.7564 -53339.8175 308.7089 -12275.4500 76.3095 453997.0597 14.4149 12.1749 SMD 3871700 -4.79316 -6.6566 -33.4304 -0 -0 31.7451 PRESSURE: 3871700 -11393 -144.592 380.038 -144.592 -11877 187.314 385.872 162.413 -12820.3 GPRESSURE: 3871700 864.039 -53.2341 408.465 -318.694 586.307 266.703 357.301 50.3441 -829.463 PRESSAVG: 3871700 725.135 52.5288 141.123 52.5288 295.693 34.965 147.706 15.7627 -1042.7 GPRESSAVG: 3871700 718.416 53.3719 156.711 39.7052 299.359 36.1124 152.885 13.4646 -1039.7 ENERGY: 3871700 6290.3416 12267.3212 5076.1074 239.6028 -113413.9930 1038.9604 4.0848 0.0000 35098.4446 -53399.1303 307.5107 -88497.5750 -53214.5397 308.5470 -12030.1010 206.9609 455772.3039 -7.2915 -7.3090 SMD 3871800 -4.65 -7.01962 -33.7997 -0 -0 159.692 PRESSURE: 3871800 -11472.9 -119.6 197.196 -119.6 -11882.2 -83.3546 205.71 -102.767 -13570.9 GPRESSURE: 3871800 634.011 -32.5718 229.887 146.104 449.706 39.1445 155.631 -43.6265 -1389.24 PRESSAVG: 3871800 602.772 52.2889 187.899 52.2889 329.685 51.552 197.728 28.5095 -951.983 GPRESSAVG: 3871800 610.15 46.1565 189.74 61.1954 320.7 59.021 183.759 23.5434 -952.244 ENERGY: 3871800 6431.1507 12133.6846 5023.0925 248.8972 -113345.9310 989.3608 2.4531 0.0000 35112.1512 -53405.1410 307.6308 -88517.2921 -53218.6777 308.7338 -12308.6823 -101.8403 455256.4220 -6.5086 -7.1313 SMD 3871900 -4.38019 -6.97323 -33.5586 -0 -0 75.5871 PRESSURE: 3871900 -11520.2 181.108 359.763 181.108 -12231.1 -162.129 334.076 -203.78 -13508.1 GPRESSURE: 3871900 527.723 211.176 199.94 283.885 117.559 74.3748 276.191 -41.2325 -1319.15 PRESSAVG: 3871900 764.295 -23.607 121.69 -23.607 411.225 71.9853 112.277 40.5991 -1128.74 GPRESSAVG: 3871900 763.422 -22.357 113.196 -18.4926 423.24 65.0215 115.286 46.5318 -1131.51 ENERGY: 3871900 6460.5402 12233.7837 5050.4024 268.7240 -113459.8587 1013.7968 3.7197 0.0000 35055.1122 -53373.7797 307.1311 -88428.8919 -53193.9316 308.5694 -12419.8107 -224.6243 455715.3232 15.5935 18.3829 SMD 3872000 -4.44411 -7.01196 -33.6541 -0 -0 108.429 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3872000 -11792.6 67.4707 264.434 67.4707 -12032.2 164.323 272.922 139.962 -13269.6 GPRESSURE: 3872000 604.867 73.9977 165.859 -13.3547 120.256 237.504 265.316 79.6497 -1419.15 PRESSAVG: 3872000 807.188 -26.3916 176.053 -26.3916 271.021 131.013 159.13 95.0364 -1056.77 GPRESSAVG: 3872000 817.321 -27.2495 169.586 -29.7584 261.222 125.054 166.47 93.198 -1054.99 TIMING: 3872000 CPU: 2441.26, 0.0234605/step Wall: 2441.26, 0.0234605/step, 0.83415 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3872000 6341.6232 12300.4653 4981.8447 238.0388 -113692.1632 1185.4467 6.5760 0.0000 35215.0558 -53423.1128 308.5324 -88638.1686 -53233.8878 308.4881 -12364.8188 -231.3414 455904.4020 7.1464 7.8519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3872000 WRITING COORDINATES TO DCD FILE AT STEP 3872000 WRITING COORDINATES TO RESTART FILE AT STEP 3872000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3872000 FINISHED WRITING RESTART VELOCITIES SMD 3872100 -4.75797 -6.89205 -33.3053 0 0 -13.1095 PRESSURE: 3872100 -11537.2 -36.2674 326.49 -36.2674 -11295 -151.795 341.695 -176.036 -13062.6 GPRESSURE: 3872100 803.6 -160.12 253.99 -228.909 750.996 -13.536 91.7627 106.273 -1015.16 PRESSAVG: 3872100 788.171 -4.85653 172.358 -4.85653 287.471 60.5405 187.189 39.2083 -1169.74 GPRESSAVG: 3872100 783.175 -13.971 172.415 -14.6574 293.301 59.8308 184.529 38.3336 -1173.21 ENERGY: 3872100 6325.8538 12215.8114 5050.3316 235.4838 -113804.7147 1427.5838 5.9912 0.0000 35187.2071 -53356.4520 308.2884 -88543.6592 -53174.4839 308.3901 -11964.9349 179.8133 455145.7415 -31.3653 -32.2454 SMD 3872200 -4.72128 -7.01287 -33.1872 0 0 -54.4713 PRESSURE: 3872200 -12019.3 -52.9285 364.015 -52.9285 -12273.2 204.599 372.698 177.806 -13046.3 GPRESSURE: 3872200 863.464 -61.1287 308.613 -6.4527 216.125 170.788 -34.7754 299.649 -1052.47 PRESSAVG: 3872200 794.877 -37.1122 113.667 -37.1122 262.326 252.279 123.979 226.959 -1041.63 GPRESSAVG: 3872200 802.621 -38.0778 117.434 -30.1832 265.649 248.682 128.602 229.129 -1045.86 ENERGY: 3872200 6460.6428 12188.1507 4989.5944 237.7240 -113912.4818 1463.1897 5.5007 0.0000 35219.9962 -53347.6832 308.5757 -88567.6795 -53163.7568 308.3654 -12446.2653 9.0382 455974.1715 5.1902 7.4713 LDB: ============= START OF LOAD BALANCING ============== 2454.15 LDB: ============== END OF LOAD BALANCING =============== 2454.15 SMD 3872300 -5.07325 -7.34507 -33.3448 0 0 -0.0671197 PRESSURE: 3872300 -11728.9 -126.478 145.536 -126.478 -11950.3 316.186 157.623 293.298 -13161.7 GPRESSURE: 3872300 689.87 -79.0422 232.408 -107.799 479.24 124.51 149.706 228.582 -1010.77 PRESSAVG: 3872300 721.64 -117.755 109.858 -117.755 390.111 41.1943 119.341 16.1044 -1189.72 GPRESSAVG: 3872300 712.607 -104.544 120.118 -114.364 387.271 53.7457 107.682 11.1261 -1177.44 ENERGY: 3872300 6330.8916 12334.9381 5004.6198 255.0301 -113538.4215 1238.5374 5.9992 0.0000 35043.8113 -53324.5939 307.0321 -88368.4053 -53137.6686 308.1900 -12280.3176 52.7783 456166.7140 -25.9907 -25.8543 LDB: ============= START OF LOAD BALANCING ============== 2456.52 LDB: TIME 2456.53 LOAD: AVG 1.62517 MAX 1.683 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33714 LDB: TIME 2456.53 LOAD: AVG 1.62517 MAX 1.683 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33714 LDB: ============== END OF LOAD BALANCING =============== 2456.53 SMD 3872400 -4.71364 -7.14687 -33.7965 -0 -0 156.488 PRESSURE: 3872400 -11973.2 -9.02796 480.163 -9.02796 -12190.3 180.445 490.311 160.609 -13621 GPRESSURE: 3872400 556.475 -117.047 561.852 -282.782 269.734 -40.7155 393.545 3.72291 -1102.26 PRESSAVG: 3872400 894.202 -113.457 179.841 -113.457 357.546 27.7822 190.073 9.2269 -1154.01 GPRESSAVG: 3872400 883.163 -110.014 180.637 -116.254 357.343 27.2695 200.408 8.0545 -1151.96 ENERGY: 3872400 6447.6278 12174.8531 5023.3765 258.2986 -113760.6221 1295.7575 6.6583 0.0000 35205.0210 -53349.0294 308.4445 -88554.0504 -53163.8648 308.7230 -12594.8113 -92.0162 456377.1025 32.5795 29.5138 SMD 3872500 -4.90934 -6.83821 -33.9307 -0 -0 202.792 PRESSURE: 3872500 -11718.8 88.8645 222.784 88.8645 -11964 83.3866 228.433 70.9814 -13169.8 GPRESSURE: 3872500 715.488 5.31365 145.645 -30.982 441.538 95.4008 118.546 96.2936 -1021.6 PRESSAVG: 3872500 800.845 -142.388 226.131 -142.388 376.575 -11.0325 233.463 -26.7497 -1192.56 GPRESSAVG: 3872500 805.37 -150.23 215.309 -141.014 366.877 -11.6989 233.965 -13.5058 -1203.15 ENERGY: 3872500 6431.3210 12311.2952 5000.4245 252.8040 -113814.5498 1417.3521 5.4039 0.0000 35123.8865 -53272.0626 307.7336 -88395.9491 -53081.1943 309.1537 -12284.2062 45.1432 456219.4594 -5.0468 -10.3024 SMD 3872600 -5.32645 -6.79017 -34.1281 -0 -0 271.016 PRESSURE: 3872600 -11531.7 -67.9541 205.083 -67.9541 -11933.8 -63.2423 208.634 -79.2779 -13726.9 GPRESSURE: 3872600 660.274 -113.079 -96.4779 -64.9984 -92.7241 -68.5328 247.734 -6.57107 -1464.51 PRESSAVG: 3872600 936.197 -136.105 105.95 -136.105 259.827 129.609 107.427 117.217 -1169.12 GPRESSAVG: 3872600 940.331 -136.122 106.359 -124.15 262.553 128.834 108.334 108.125 -1166.13 ENERGY: 3872600 6391.0431 12164.5539 5005.7835 242.4041 -113273.0631 991.6298 4.5765 0.0000 35119.5427 -53353.5294 307.6956 -88473.0721 -53167.0891 309.1896 -12397.4639 -298.9873 456611.0335 8.9674 12.2512 SMD 3872700 -5.89501 -6.57859 -33.7034 -0 -0 123.099 PRESSURE: 3872700 -11224.8 -8.52941 431.95 -8.52941 -11393.8 -22.2189 427.507 -30.3335 -13638.7 GPRESSURE: 3872700 937.015 16.7743 220.334 76.6027 508.009 -163.03 209.125 -81.8252 -1262.73 PRESSAVG: 3872700 791.335 -115.207 208.272 -115.207 281.382 110.042 208.24 99.6387 -1138.97 GPRESSAVG: 3872700 793.298 -109.356 216.226 -129.912 284.429 99.8694 195.661 101.51 -1133.3 ENERGY: 3872700 6319.9431 12214.3875 4992.4810 251.8436 -113591.6926 1292.7323 6.1476 0.0000 35153.4803 -53360.6771 307.9929 -88514.1574 -53172.3430 307.9547 -12085.7374 60.7663 455184.8459 -22.0846 -18.5233 SMD 3872800 -5.99852 -6.4277 -33.8197 -0 -0 163.166 PRESSURE: 3872800 -10972 -178.98 482.128 -178.98 -12046.2 158.722 482.115 148.274 -12887.7 GPRESSURE: 3872800 1238.71 -359.606 339.49 -143.015 355.64 -23.9425 302.893 302.497 -587.372 PRESSAVG: 3872800 879.249 -109.255 382.84 -109.255 249.561 77.2592 379.66 68.2785 -1091.85 GPRESSAVG: 3872800 871.959 -107.602 387.56 -110.004 249.529 76.6043 388.327 63.1685 -1093.48 ENERGY: 3872800 6283.0867 12191.0623 5025.9457 256.5405 -113569.1050 1143.4743 6.4387 0.0000 35296.5212 -53366.0355 309.2462 -88662.5567 -53174.1226 308.6856 -11968.6267 335.6576 454644.0981 12.3202 9.3352 SMD 3872900 -5.59829 -6.60114 -32.9138 0 0 -151.882 PRESSURE: 3872900 -11096.1 254.557 332.121 254.557 -12426.8 307.558 331.909 288.726 -13742.5 GPRESSURE: 3872900 773.136 -52.8526 218.554 44.0775 -67.308 185.873 226.565 300.812 -1507.3 PRESSAVG: 3872900 812.077 -168.904 235.812 -168.904 340.576 141.334 235.714 125.495 -1072.1 GPRESSAVG: 3872900 810.796 -171.278 223.826 -169.096 342.988 157.042 242.216 120.308 -1072.44 ENERGY: 3872900 6368.8604 12307.2588 5037.5475 227.8222 -113469.4133 1144.0746 5.7323 0.0000 35020.2897 -53357.8278 306.8260 -88378.1175 -53172.5975 308.4589 -12421.7939 -267.1565 456081.6820 26.8507 27.1140 SMD 3873000 -5.73235 -7.01402 -33.2364 0 0 -40.1446 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3873000 -10924.3 46.1875 129.041 46.1875 -11747.2 186.63 125.478 166.057 -12839.2 GPRESSURE: 3873000 1293.52 -70.909 206.583 -19.7504 709.477 20.6776 -23.8705 128.822 -392.038 PRESSAVG: 3873000 764.8 -70.8629 166.951 -70.8629 292.963 136.68 165.192 117.969 -1086.23 GPRESSAVG: 3873000 773.769 -82.5443 172.182 -59.9655 286.613 137.23 155.922 129.911 -1090.26 TIMING: 3873000 CPU: 2464.78, 0.0235283/step Wall: 2464.78, 0.0235283/step, 0.830027 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3873000 6296.4972 12168.0670 5014.5022 243.1689 -113680.6103 1265.3856 3.4878 0.0000 35302.4691 -53387.0325 309.2983 -88689.5016 -53203.8634 308.1166 -11836.8962 536.9875 455208.4855 -9.4878 -9.9584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3873000 WRITING COORDINATES TO DCD FILE AT STEP 3873000 WRITING COORDINATES TO RESTART FILE AT STEP 3873000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3873000 FINISHED WRITING RESTART VELOCITIES SMD 3873100 -5.60208 -7.31865 -32.8591 0 0 -171.592 PRESSURE: 3873100 -11474.9 -116.768 390.737 -116.768 -12037.7 328.018 381.901 315.582 -13616.1 GPRESSURE: 3873100 656.135 -108.374 575.448 -216.187 381.633 140.939 333.991 53.228 -1203.37 PRESSAVG: 3873100 728.181 -82.0072 185.114 -82.0072 303.014 150.44 178.543 133.214 -997.317 GPRESSAVG: 3873100 723.504 -69.9952 187.762 -85.0035 305.852 155.085 182.511 120.957 -999.249 ENERGY: 3873100 6426.6171 12268.1735 4981.5800 255.5010 -113693.7440 1292.1461 2.6939 0.0000 35089.9053 -53377.1272 307.4359 -88467.0325 -53194.6946 308.8110 -12376.2365 -55.1996 455383.3157 11.2924 10.0353 SMD 3873200 -5.18236 -7.49311 -33.3984 -0 -0 15.4126 PRESSURE: 3873200 -10960.4 -129.418 482.551 -129.418 -11682.4 459.86 478.23 448.128 -12801.2 GPRESSURE: 3873200 1007.89 -131.91 157.156 -184.221 616.447 76.1071 314.289 167.272 -1017.56 PRESSAVG: 3873200 883.5 -114.167 190.428 -114.167 190.292 158.187 186.434 146.808 -1060.64 GPRESSAVG: 3873200 890.596 -123.265 184.64 -118.669 190.025 148.824 188.289 152.952 -1070.7 ENERGY: 3873200 6449.5552 12203.0819 4993.1173 258.1937 -113422.4666 1138.5758 2.8057 0.0000 35061.7029 -53315.4340 307.1888 -88377.1370 -53137.1304 308.2360 -11814.6807 202.2598 456252.0146 4.3838 3.3066 SMD 3873300 -5.10485 -7.14803 -33.229 0 0 -43.7638 PRESSURE: 3873300 -11586.7 -118.717 240.615 -118.717 -11951 384.997 238.419 370.488 -12885.8 GPRESSURE: 3873300 580.16 -62.9374 322.603 -88.8955 366.874 243.802 254.883 185.525 -790.496 PRESSAVG: 3873300 745.603 -92.6075 194.308 -92.6075 257.646 236.58 190.888 221.756 -1017.26 GPRESSAVG: 3873300 737.378 -88.1116 193.972 -93.2134 259.342 234.393 188.432 224.442 -1006.53 ENERGY: 3873300 6410.1743 12195.8289 5016.0209 253.2496 -113342.7058 1104.7929 3.6555 0.0000 35021.0049 -53337.9788 306.8323 -88358.9837 -53153.0934 307.7692 -12141.1856 52.1795 455245.5473 -4.6706 -3.2713 SMD 3873400 -5.08813 -6.91213 -33.8064 -0 -0 156.459 PRESSURE: 3873400 -11524.6 -88.601 185.275 -88.601 -12153.9 -112.852 187.627 -123.23 -13777.9 GPRESSURE: 3873400 747.559 -271.156 219.454 -134.402 154.427 -72.2005 280.875 -100.727 -1611.23 PRESSAVG: 3873400 851.169 -18.316 200.104 -18.316 192.301 164.583 200.103 152.097 -1043.33 GPRESSAVG: 3873400 851.999 -16.5103 207.588 -20.2422 192.922 157.566 194.652 154.53 -1038.84 ENERGY: 3873400 6365.0813 12195.8073 5015.9957 262.8752 -113506.4327 1129.7646 3.9701 0.0000 35235.8709 -53297.0677 308.7148 -88532.9385 -53110.0061 308.7363 -12485.4827 -236.4159 455342.4891 0.0449 2.0267 SMD 3873500 -4.84122 -6.79658 -33.8106 -0 -0 157.586 PRESSURE: 3873500 -11539 -209.33 321.799 -209.33 -11661 275.56 320.895 260.626 -12858.6 GPRESSURE: 3873500 510.207 -89.487 197.477 -118.306 475.762 264.676 261.741 315.741 -919.082 PRESSAVG: 3873500 697.799 -64.4602 215.742 -64.4602 272.995 202.076 216.616 190.571 -983.898 GPRESSAVG: 3873500 702.303 -58.6389 218.269 -66.8223 272.307 204.633 217.958 194.038 -989.496 ENERGY: 3873500 6347.6316 12300.0169 5018.6651 237.6268 -113438.9558 1057.1387 3.1283 0.0000 35186.0673 -53288.6812 308.2784 -88474.7485 -53104.4659 309.2995 -12019.4929 22.2955 455044.8390 -4.3680 -4.9621 SMD 3873600 -4.96739 -6.55977 -33.1329 0 0 -78.1897 PRESSURE: 3873600 -11474.7 -113.635 316.8 -113.635 -12051.7 93.6476 326.312 72.9671 -13189.9 GPRESSURE: 3873600 777.364 50.4784 165.878 -33.9886 284.777 267.547 46.5568 151.101 -1251.63 PRESSAVG: 3873600 658.941 -78.9888 224.078 -78.9888 306.901 141.806 229.406 126.27 -1007.99 GPRESSAVG: 3873600 657.866 -85.7534 212.254 -68.4752 308.939 145.877 231.448 113.047 -1006.46 ENERGY: 3873600 6348.6182 12241.9122 5033.3940 241.4561 -113409.6322 1057.9856 3.4282 0.0000 35219.1900 -53263.6479 308.5686 -88482.8379 -53077.8808 308.5661 -12238.7890 -63.1640 455170.9887 -14.0491 -13.2178 SMD 3873700 -5.34909 -6.50878 -33.5866 -0 -0 79.0511 PRESSURE: 3873700 -11762.3 -118.094 212.43 -118.094 -11245.6 -187.12 218.493 -213.972 -12766.4 GPRESSURE: 3873700 822.766 -53.1763 72.3572 -14.1991 801.724 -82.4619 161.893 64.1766 -489.843 PRESSAVG: 3873700 714.172 -110.699 198.333 -110.699 305.588 65.0992 206.628 39.3744 -1143.49 GPRESSAVG: 3873700 711.178 -114.323 200.819 -105.085 301.548 65.6125 199.235 55.83 -1144.88 ENERGY: 3873700 6356.4612 12244.8930 5057.6635 262.7390 -113430.6290 1111.2752 3.4616 0.0000 35184.7843 -53209.3512 308.2672 -88394.1355 -53023.7521 309.1493 -11924.7804 378.2158 455011.0707 -41.2447 -44.0511 SMD 3873800 -5.58916 -6.80905 -33.445 -0 -0 29.5326 PRESSURE: 3873800 -11670.3 -107.543 -95.9529 -107.543 -11474.7 80.0713 -87.275 51.39 -13695.8 GPRESSURE: 3873800 762.21 -185.312 -96.7316 -22.5088 809.266 24.3064 -58.6022 58.8863 -1132.58 PRESSAVG: 3873800 787.577 -61.5707 85.5016 -61.5707 422.156 35.0388 92.2668 9.09325 -1167.9 GPRESSAVG: 3873800 781.947 -62.0047 90.7502 -71.0421 426.646 36.721 103.102 3.42081 -1160 ENERGY: 3873800 6490.4813 12208.7017 5038.5110 256.4742 -113379.4670 1103.2798 2.6130 0.0000 35164.9001 -53114.5059 308.0930 -88279.4061 -52935.1716 308.7066 -12280.2760 146.2974 455303.9938 13.9438 16.1992 SMD 3873900 -5.65457 -7.34107 -33.187 0 0 -60.4424 PRESSURE: 3873900 -11534.8 110.361 40.1555 110.361 -11612.4 -88.0067 51.9424 -115.008 -13566.7 GPRESSURE: 3873900 755.116 57.9241 55.1186 206.079 511.751 40.4563 229.735 119.564 -1194.24 PRESSAVG: 3873900 736.435 -13.6302 59.283 -13.6302 405.843 163.333 72.2167 135.857 -1182.17 GPRESSAVG: 3873900 743.757 -10.0397 65.2929 -7.92284 397.476 158.21 74.0666 130.821 -1183.94 ENERGY: 3873900 6421.8468 12229.8294 5037.4530 251.9409 -113231.7438 1108.4876 3.1831 0.0000 35068.3156 -53110.6873 307.2468 -88179.0029 -52923.8692 309.0180 -12237.9489 24.2099 456174.6039 -13.2956 -14.2347 SMD 3874000 -5.16713 -7.83069 -33.4746 -0 -0 39.1121 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3874000 WRITING COORDINATES TO RESTART FILE AT STEP 3874000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3874000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3874000 -11397.6 246.457 -78.5764 246.457 -11167.2 190.699 -73.2878 158.139 -13306.5 GPRESSURE: 3874000 749.108 63.2995 -121.225 99.7068 723.081 131.379 -64.9965 181.942 -1112.55 PRESSAVG: 3874000 877.234 5.73652 3.11941 5.73652 453.25 41.0292 13.1862 9.82965 -1227.24 GPRESSAVG: 3874000 870.767 3.03975 5.93694 1.62362 456.697 45.6559 3.32804 10.9863 -1229.74 TIMING: 3874000 CPU: 2488.33, 0.0235415/step Wall: 2488.33, 0.0235415/step, 0.823951 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3874000 6402.5089 12173.3523 4975.1853 253.9256 -113576.7877 1384.8740 2.8678 0.0000 35212.4448 -53171.6290 308.5095 -88384.0737 -52986.8077 308.8220 -11957.1263 119.8797 455973.7276 34.4150 32.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3874000 SMD 3874100 -4.6265 -7.70415 -32.8138 0 0 -190.797 PRESSURE: 3874100 -12125.7 307.21 293.707 307.21 -11852.1 -497.32 301.729 -522.093 -13572.3 GPRESSURE: 3874100 181.511 241.128 283.31 136.806 112.326 -171.013 227.61 -296.189 -1526.76 PRESSAVG: 3874100 753.429 42.7936 97.4408 42.7936 354.21 -63.5468 104.255 -92.7095 -1122.96 GPRESSAVG: 3874100 762.067 48.3766 90.2097 37.0374 354.937 -72.4367 114.371 -93.483 -1132.91 ENERGY: 3874100 6419.1587 12301.1770 5033.6392 237.8277 -113293.7165 1083.9183 3.4178 0.0000 35014.5738 -53200.0039 306.7759 -88214.5777 -53015.4779 309.1315 -12516.7135 -410.9731 456733.2009 -5.1068 -5.3012 SMD 3874200 -4.46241 -7.68484 -33.2034 0 0 -55.7937 PRESSURE: 3874200 -11128.6 -163.48 -339.386 -163.48 -11067.3 -207.807 -341.431 -226.155 -13384.9 GPRESSURE: 3874200 1031.06 73.9528 -229.576 -174.882 981.603 -0.474806 -134.409 -63.9801 -1003.68 PRESSAVG: 3874200 578.128 19.3533 72.7507 19.3533 456.894 -58.2089 70.6937 -84.8956 -1114.24 GPRESSAVG: 3874200 571.638 15.9506 71.5876 21.2117 463.721 -44.1787 63.3707 -88.5713 -1106.43 ENERGY: 3874200 6300.9054 12135.0939 5020.6078 269.7965 -113701.2164 1357.5232 2.7977 0.0000 35436.9077 -53177.5843 310.4761 -88614.4920 -52988.8370 309.5164 -11860.2724 336.3275 455149.7190 -26.4074 -23.6893 SMD 3874300 -4.99555 -7.25842 -32.9584 0 0 -141.267 PRESSURE: 3874300 -11693.6 83.9641 131.63 83.9641 -11570.7 153.459 143.422 139.952 -13820.8 GPRESSURE: 3874300 222.117 -17.8845 -25.3782 -76.8236 169.766 412.517 116.367 154.622 -1393.5 PRESSAVG: 3874300 726.709 -106.58 201.042 -106.58 496.045 111.409 212.76 98.4223 -1229.29 GPRESSAVG: 3874300 724.147 -103.904 199.016 -100.917 485.614 104.062 206.056 103.106 -1223.36 ENERGY: 3874300 6351.2354 12150.5994 4961.5294 236.7062 -113263.4965 976.5003 2.1117 0.0000 35291.3728 -53293.4411 309.2011 -88584.8140 -53107.2176 309.1239 -12361.6747 -333.8718 455725.3943 -2.1780 -4.5326 SMD 3874400 -5.51784 -7.13841 -32.8851 0 0 -167.056 PRESSURE: 3874400 -11630.9 -87.2948 79.2725 -87.2948 -11863.4 -119.105 94.6278 -135.072 -13473.9 GPRESSURE: 3874400 384.011 -24.3214 123.273 -125.698 167.903 -78.0514 -95.737 -43.5474 -1355.63 PRESSAVG: 3874400 676.07 -63.439 175.378 -63.439 471.811 29.5049 190.958 14.3707 -1074.21 GPRESSAVG: 3874400 685.573 -73.2335 178.529 -68.74 474.207 30.0627 199.496 17.5113 -1089.7 ENERGY: 3874400 6404.3349 12272.6383 5003.1614 238.5263 -113289.8729 1070.2858 3.5333 0.0000 35003.6015 -53293.7915 306.6798 -88297.3930 -53108.4576 308.6815 -12322.7221 -267.9057 456763.9192 24.5572 23.3610 SMD 3874500 -5.24185 -7.58843 -33.0861 0 0 -97.5672 PRESSURE: 3874500 -10700.4 -371.441 181.528 -371.441 -11229.2 348.98 189.361 329.072 -12859.8 GPRESSURE: 3874500 1451.09 -142.283 295.177 -333.1 795.463 283.892 65.6151 162.529 -498.627 PRESSAVG: 3874500 740.815 10.8134 93.3271 10.8134 458.608 83.204 103.024 64.6563 -1205.67 GPRESSAVG: 3874500 746.727 16.0077 83.7825 10.5123 468.617 85.6099 102.148 62.4174 -1202.07 ENERGY: 3874500 6371.4260 12207.5660 4895.3924 236.3608 -113617.6292 1227.8601 3.5101 0.0000 35361.2547 -53314.2590 309.8133 -88675.5137 -53121.7768 308.6573 -11596.4607 582.6407 455909.1787 -2.0830 4.4264 SMD 3874600 -5.14347 -7.9035 -32.8416 0 0 -182.869 PRESSURE: 3874600 -11487.5 -198.668 -14.6211 -198.668 -11636.6 354.103 -2.84425 343.877 -13276 GPRESSURE: 3874600 588.774 12.2733 2.97325 -227.351 242.724 207.503 -101.097 39.3404 -964.261 PRESSAVG: 3874600 766.733 -102.158 63.1541 -102.158 382.965 52.6846 71.8574 39.2221 -1201.17 GPRESSAVG: 3874600 763.808 -100.601 68.6084 -104.267 378.816 53.0729 81.3898 30.6777 -1199.18 ENERGY: 3874600 6436.9790 12202.4804 5045.8835 251.1966 -113428.4974 1084.5810 5.1342 0.0000 35090.5507 -53311.6919 307.4416 -88402.2427 -53126.1944 308.5310 -12133.3836 -44.2540 456326.5787 -17.1564 -18.8514 SMD 3874700 -5.44877 -7.91716 -33.1942 0 0 -60.734 PRESSURE: 3874700 -11399.7 137.603 42.5855 137.603 -11967.7 -15.5331 60.7386 -19.747 -13716.1 GPRESSURE: 3874700 768.935 129.492 -55.5301 -6.49442 202.148 1.25482 -143.578 -137.455 -1167.86 PRESSAVG: 3874700 843.557 -63.537 204.233 -63.537 367.258 114.403 220.144 102.986 -1174.14 GPRESSAVG: 3874700 830.521 -66.869 206.172 -59.0575 368.009 107.644 212.814 101.814 -1168.38 ENERGY: 3874700 6463.4804 12216.7644 4974.1620 226.2529 -113504.8601 1087.0567 5.8894 0.0000 35241.4632 -53289.7911 308.7638 -88531.2543 -53102.5222 308.5891 -12361.1579 -65.5931 455867.9570 12.2241 10.0513 SMD 3874800 -5.57368 -7.61433 -33.2377 0 0 -45.9596 PRESSURE: 3874800 -11423.3 -467.124 352.059 -467.124 -12047 259.624 370.348 257.61 -13934.7 GPRESSURE: 3874800 470.681 -275.215 122.745 -359.285 -273.918 363.223 433.658 303.064 -1849.92 PRESSAVG: 3874800 851.404 -92.4206 233.423 -92.4206 412.632 66.975 252.08 60.5754 -1196.63 GPRESSAVG: 3874800 864.952 -95.7413 222.753 -89.8736 410.37 78.2896 254.609 73.4632 -1205.32 ENERGY: 3874800 6389.3902 12197.7322 4959.5108 250.1089 -113162.2974 1009.9692 3.2138 0.0000 35030.5442 -53321.8281 306.9158 -88352.3723 -53133.3464 308.2255 -12468.3229 -551.0523 456280.1305 22.4697 23.3351 SMD 3874900 -5.04573 -7.58481 -33.0591 0 0 -108.345 PRESSURE: 3874900 -11022 -571.954 166.071 -571.954 -11357 -140.076 175.842 -135.824 -13163 GPRESSURE: 3874900 1007.45 -242.03 173.97 -315.53 395.169 -2.36824 104.649 146.783 -932.222 PRESSAVG: 3874900 801.335 -88.4991 98.2204 -88.4991 368.056 143.005 108.853 143.402 -1253.44 GPRESSAVG: 3874900 797.495 -83.9445 106.917 -88.1939 363.39 136.135 109.419 145.882 -1254.15 ENERGY: 3874900 6341.5721 12325.3295 4954.4584 251.5550 -113255.4740 984.1682 2.9480 0.0000 35082.1084 -53313.3345 307.3676 -88395.4429 -53129.1669 308.4931 -11847.3217 156.7986 455133.4113 -28.0173 -31.0879 SMD 3875000 -4.90948 -7.6099 -33.022 0 0 -121.602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3875000 -11190.7 -317.296 97.5537 -317.296 -11298.2 281.363 108.625 291.798 -13488.9 GPRESSURE: 3875000 1073.17 -178.036 84.5709 -122.519 759.276 306.834 45.0751 302.021 -1262.09 PRESSAVG: 3875000 835.177 -121.297 102.468 -121.297 597.674 54.5423 115.634 63.9264 -1321.44 GPRESSAVG: 3875000 835.88 -116.323 101.21 -130.793 602.318 59.6247 117.108 62.921 -1311.35 TIMING: 3875000 CPU: 2511.89, 0.0235673/step Wall: 2511.89, 0.0235673/step, 0.81831 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3875000 6420.0029 12244.3184 5000.3578 254.7378 -113624.1937 1336.3567 4.1757 0.0000 35021.5871 -53342.6572 306.8374 -88364.2443 -53162.1987 308.8877 -11992.5853 190.1204 454803.2392 37.1370 42.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3875000 WRITING COORDINATES TO DCD FILE AT STEP 3875000 WRITING COORDINATES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART VELOCITIES SMD 3875100 -5.09928 -7.92087 -32.8442 0 0 -183.709 PRESSURE: 3875100 -11508.6 -165.413 81.2516 -165.413 -11918.4 -244.72 92.2374 -238.842 -13291.4 GPRESSURE: 3875100 654.272 -47.7344 105.962 9.67893 13.347 -246.215 -56.9969 -145.673 -1277.93 PRESSAVG: 3875100 906.259 -54.7689 42.8526 -54.7689 365.335 102.272 54.2953 112.069 -1315.95 GPRESSAVG: 3875100 898.907 -57.0503 50.2748 -47.0219 372.887 93.8699 43.2579 107.96 -1305.18 ENERGY: 3875100 6311.0468 12134.2963 5030.1099 255.3132 -113146.7069 981.6164 2.9382 0.0000 35110.7840 -53320.6021 307.6189 -88431.3861 -53133.3271 308.2934 -12239.4674 -203.4380 455894.0278 -14.7850 -11.1294 SMD 3875200 -4.76102 -8.02323 -32.9153 0 0 -159.364 PRESSURE: 3875200 -10987.2 -203.53 61.6834 -203.53 -11545 -306.894 77.0579 -305.267 -13449.7 GPRESSURE: 3875200 1386.01 47.4699 -72.1502 -185.032 919.399 -86.088 -133.076 -83.651 -835.648 PRESSAVG: 3875200 805.802 -105.459 57.7972 -105.459 421.174 -62.3151 70.5907 -59.9897 -1195.73 GPRESSAVG: 3875200 810.554 -108.768 49.041 -108.855 416.819 -62.1886 79.5263 -59.7191 -1203.08 ENERGY: 3875200 6346.2687 12258.5453 4971.9470 251.1658 -113421.2365 1186.6326 3.0513 0.0000 35084.0417 -53319.5840 307.3846 -88403.6257 -53136.9461 308.3835 -11993.9638 489.9199 455607.3672 10.4148 8.0962 SMD 3875300 -4.33109 -7.97449 -33.071 0 0 -105.624 PRESSURE: 3875300 -12039.3 -334.983 -190.134 -334.983 -12043.1 -169.387 -237.075 -176.595 -13556.3 GPRESSURE: 3875300 483.902 -115.768 -35.4061 -158.694 378.652 -3.26156 -79.5639 110.172 -1088.09 PRESSAVG: 3875300 771.914 -74.5016 128.825 -74.5016 507.9 -38.3563 133.279 -38.0314 -1262.22 GPRESSAVG: 3875300 768.663 -75.0362 131.728 -71.6115 505.478 -33.7349 125.593 -39.7697 -1263.77 ENERGY: 3875300 6313.8718 12260.3496 5016.8833 263.0231 -113555.5565 1185.5699 1.6912 0.0000 35231.2555 -53282.9121 308.6743 -88514.1676 -53097.1906 308.4468 -12546.2363 -75.1798 455630.2792 5.8635 3.4565 SMD 3875400 -4.87514 -8.08332 -32.805 0 0 -198.351 PRESSURE: 3875400 -11205.5 -585.303 -246.562 -585.303 -11630.5 321.11 -242.116 332.993 -13506.7 GPRESSURE: 3875400 1062.11 -279.184 20.4371 -250.559 460.81 326.458 80.865 113.057 -1348.42 PRESSAVG: 3875400 720.781 -198.437 12.8068 -198.437 491.349 11.3026 11.7328 15.8782 -1247.95 GPRESSAVG: 3875400 718.258 -198.557 22.0727 -189.383 484.182 10.8152 17.2268 16.005 -1249.15 ENERGY: 3875400 6365.2518 12244.6385 4990.7566 228.6237 -113347.6514 1200.1314 0.6915 0.0000 35061.1517 -53256.4062 307.1840 -88317.5580 -53074.4370 307.9663 -12114.2014 58.1665 456139.7178 -11.9399 -15.5686 SMD 3875500 -4.61196 -7.779 -33.169 0 0 -72.2495 PRESSURE: 3875500 -11200.8 -388.072 29.666 -388.072 -11738.1 417.078 40.2913 426.126 -13747 GPRESSURE: 3875500 717.562 -248.094 78.4634 -11.0318 4.08613 118.8 -36.1941 138.12 -1686.56 PRESSAVG: 3875500 834.6 -163.729 131.976 -163.729 451.327 63.4683 140.421 73.6103 -1234.7 GPRESSAVG: 3875500 836.759 -154.213 122.354 -172.96 455.623 63.1721 148.184 67.7595 -1240.48 ENERGY: 3875500 6413.9321 12275.1293 4996.1081 250.7436 -113091.6897 951.8824 1.7110 0.0000 35016.1757 -53186.0075 306.7900 -88202.1832 -52999.3007 308.3991 -12228.6091 -321.6372 457542.9081 17.0740 17.2991 SMD 3875600 -4.64872 -7.81548 -33.4689 -0 -0 31.5775 PRESSURE: 3875600 -11402.3 -334.686 -115.549 -334.686 -11752.3 194.293 -106.642 205.833 -13116.3 GPRESSURE: 3875600 716.234 -250.614 15.0946 -193.02 392.576 -64.2015 33.2694 1.06105 -1018.2 PRESSAVG: 3875600 820.478 -123.518 116.292 -123.518 367.5 95.6127 125.592 104.499 -1141.19 GPRESSAVG: 3875600 817.892 -121.561 110.266 -125.579 367.449 87.853 120.754 105.324 -1134.66 ENERGY: 3875600 6412.1365 12111.9275 5005.4979 247.0785 -113309.7297 1056.6927 2.5669 0.0000 35187.3303 -53286.4993 308.2895 -88473.8296 -53102.2838 308.1782 -12090.3120 30.2033 456248.9303 15.5946 16.8951 SMD 3875700 -4.81501 -7.60448 -33.1773 0 0 -70.0733 PRESSURE: 3875700 -11304.7 -154.749 -190.323 -154.749 -11732.4 213.985 -194.297 224.153 -13008.8 GPRESSURE: 3875700 818.146 -105.786 -150.454 -35.2539 534.98 259.824 -30.2975 199.688 -1064.84 PRESSAVG: 3875700 744.658 -109.816 75.8051 -109.816 361.42 62.4324 76.8651 78.0874 -1076.55 GPRESSAVG: 3875700 751.874 -113.427 83.4513 -109.837 364.661 75.1574 77.892 89.9035 -1085.26 ENERGY: 3875700 6467.5046 12246.9610 5006.5863 242.9059 -113322.3919 947.3114 3.1665 0.0000 35252.0023 -53155.9540 308.8561 -88407.9564 -52974.2807 309.0952 -12015.2826 96.0969 454624.9371 9.8415 10.4262 SMD 3875800 -5.26039 -7.87134 -33.6214 -0 -0 83.8528 PRESSURE: 3875800 -11884.2 -50.9533 -10.1504 -50.9533 -11853.9 -60.9393 -15.7158 -47.4751 -13721.9 GPRESSURE: 3875800 670.372 19.5978 89.6478 7.22036 284.7 -15.2412 -49.1387 -117.593 -1455.42 PRESSAVG: 3875800 739.08 -193.558 149.751 -193.558 392.889 132.834 141.963 142.06 -1164.62 GPRESSAVG: 3875800 742.332 -207.456 144.316 -184.415 397.964 128.915 130.796 136.505 -1161.74 ENERGY: 3875800 6485.6712 12084.1291 4981.2123 264.9119 -113142.0947 917.5360 2.2590 0.0000 35271.7627 -53134.6123 309.0292 -88406.3751 -52952.5012 309.7068 -12486.6805 -166.7831 455677.7215 -10.8843 -7.1482 SMD 3875900 -5.06667 -7.9478 -33.3505 0 0 -10.5942 PRESSURE: 3875900 -11462.1 -38.82 -49.244 -38.82 -11416.3 54.5038 -55.6177 64.0835 -13190.8 GPRESSURE: 3875900 916.817 44.1712 29.6781 64.7638 758.894 38.7236 -12.5024 110.213 -895.711 PRESSAVG: 3875900 726.388 -146.19 -3.12699 -146.19 400.952 68.087 -9.59962 82.0577 -1144.87 GPRESSAVG: 3875900 719.063 -139.347 4.901 -152.302 395.771 64.535 -5.30609 82.8462 -1148.82 ENERGY: 3875900 6359.8301 12183.2792 5045.9514 261.6293 -113258.1819 1056.7064 1.4139 0.0000 35089.3041 -53260.0675 307.4307 -88349.3716 -53074.0782 308.6736 -12023.0845 259.9999 456335.8984 -5.8427 -11.3282 SMD 3876000 -4.59186 -7.97876 -33.1392 0 0 -84.3356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3876000 -11410.1 -8.54324 -224.468 -8.54324 -12185.2 -133.91 -225.463 -125.692 -12604.8 GPRESSURE: 3876000 801.78 -82.1334 64.6764 -0.679018 139.78 -274.458 -162.913 -242.384 -695.542 PRESSAVG: 3876000 789.308 -77.2333 0.601095 -77.2333 434.222 65.2416 -3.73235 75.3916 -1052.29 GPRESSAVG: 3876000 783.077 -71.0816 13.5827 -75.8114 426.24 54.9182 -8.00858 61.1479 -1052.36 TIMING: 3876000 CPU: 2535.53, 0.0236372/step Wall: 2535.53, 0.0236372/step, 0.814169 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3876000 6377.1690 12154.2230 5041.8147 252.2744 -113891.0916 1498.2731 2.4798 0.0000 35290.8330 -53274.0245 309.1963 -88564.8575 -53088.4401 308.7316 -12066.7154 82.0062 455540.3965 57.0790 52.3192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3876000 WRITING COORDINATES TO DCD FILE AT STEP 3876000 WRITING COORDINATES TO RESTART FILE AT STEP 3876000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3876000 FINISHED WRITING RESTART VELOCITIES SMD 3876100 -4.88697 -7.58094 -33.2061 0 0 -61.4663 PRESSURE: 3876100 -11102.1 -143.561 -534.208 -143.561 -11328.7 506.685 -531.335 513.795 -12763.4 GPRESSURE: 3876100 1031.29 158.348 -230.092 92.6237 546.894 320.715 -428.951 484.255 -812.342 PRESSAVG: 3876100 737.561 -59.7745 34.7947 -59.7745 389.667 111.846 25.8338 117.467 -1135.83 GPRESSAVG: 3876100 742.332 -66.7664 18.0553 -65.2158 391.628 116.951 33.6633 130.05 -1130.05 ENERGY: 3876100 6385.7382 12086.2080 4985.3267 233.7882 -113798.8953 1452.8015 2.9288 0.0000 35353.0598 -53299.0441 309.7415 -88652.1039 -53117.1722 309.3912 -11731.3977 255.2802 454797.5303 -2.8670 1.3041 SMD 3876200 -4.69175 -7.65378 -32.6095 0 0 -269.049 PRESSURE: 3876200 -11322.2 -173.544 -268.816 -173.544 -11473.3 100.32 -259.918 110.42 -13819.5 GPRESSURE: 3876200 583.588 -11.4964 22.3782 -49.6934 236.533 -41.181 3.74952 -15.1251 -1770.99 PRESSAVG: 3876200 751.9 -102.426 -67.7768 -102.426 468.747 70.082 -61.7953 78.4866 -1230.67 GPRESSAVG: 3876200 753.072 -100.672 -65.3015 -109.635 471.402 82.4105 -61.0077 74.3558 -1229.78 ENERGY: 3876200 6444.8969 12152.0701 5019.2691 237.9600 -113310.5426 1110.9088 2.8536 0.0000 35029.2153 -53313.3688 306.9042 -88342.5841 -53133.3801 308.8770 -12204.9849 -316.9567 455770.7046 -3.3417 -1.7691 LDB: ============= START OF LOAD BALANCING ============== 2548.47 LDB: ============== END OF LOAD BALANCING =============== 2548.47 SMD 3876300 -4.82013 -7.46576 -32.604 0 0 -271.318 PRESSURE: 3876300 -11030.1 -59.9413 4.66608 -59.9413 -11323.4 47.5982 7.47422 56.6283 -13459.3 GPRESSURE: 3876300 1077.96 -181.305 57.9194 175.425 695.275 119.991 17.194 -27.8315 -1084.34 PRESSAVG: 3876300 812.163 -123.21 15.2033 -123.21 361.21 38.5996 22.3294 47.5424 -1178.86 GPRESSAVG: 3876300 809.684 -123.159 17.5457 -104.646 364.373 17.9572 13.159 56.0422 -1180.57 ENERGY: 3876300 6342.1763 12245.1166 5023.9517 253.3378 -113405.2607 1183.2486 1.5744 0.0000 35036.8619 -53318.9935 306.9712 -88355.8554 -53131.1314 308.0237 -11937.5923 229.6319 455738.9941 -1.8291 -2.1694 LDB: ============= START OF LOAD BALANCING ============== 2550.81 LDB: TIME 2550.81 LOAD: AVG 1.60954 MAX 1.66257 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32457 LDB: TIME 2550.81 LOAD: AVG 1.60954 MAX 1.66257 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32457 LDB: ============== END OF LOAD BALANCING =============== 2550.82 SMD 3876400 -4.90331 -7.54704 -32.4271 0 0 -333.106 PRESSURE: 3876400 -11390 11.0759 136.665 11.0759 -12186.3 -289.088 140.121 -280.002 -13943.9 GPRESSURE: 3876400 860.042 61.0483 89.503 75.1899 74.439 -207.609 -78.8174 2.95217 -1460.73 PRESSAVG: 3876400 868.223 -165.66 -36.259 -165.66 464.673 1.63505 -34.6823 10.5299 -1301.87 GPRESSAVG: 3876400 872.233 -165.513 -32.9791 -173.719 462.702 1.74256 -37.9667 9.47007 -1294.52 ENERGY: 3876400 6380.1807 12225.2740 4980.6355 238.4151 -113388.2761 1128.9108 3.0381 0.0000 34964.0062 -53467.8158 306.3329 -88431.8220 -53277.5720 307.8844 -12506.7171 -175.4177 456093.5906 10.3437 13.4721 SMD 3876500 -4.64621 -7.53665 -32.7889 0 0 -207.784 PRESSURE: 3876500 -10947.7 -245.938 68.7096 -245.938 -11453.6 -100.08 69.1705 -101.982 -13217.9 GPRESSURE: 3876500 1438.19 -42.4942 128.525 -146.311 716.215 32.1381 17.2654 61.2701 -988.585 PRESSAVG: 3876500 707.061 -153.046 137.43 -153.046 406.43 30.629 120.819 29.5479 -1218.24 GPRESSAVG: 3876500 708.178 -149.79 134.583 -154.793 406.485 52.0747 123.214 21.8811 -1225.1 ENERGY: 3876500 6413.7608 12194.0866 4951.1149 244.4484 -113755.5281 1454.2988 4.0694 0.0000 35052.4483 -53441.3009 307.1078 -88493.7492 -53259.5339 307.7628 -11873.0855 388.6061 455537.1933 -34.9157 -36.8121 SMD 3876600 -4.68776 -7.16636 -32.6961 0 0 -240.358 PRESSURE: 3876600 -12004.7 -132.905 -24.9062 -132.905 -12111.2 -598.283 -35.8083 -601.639 -13682.3 GPRESSURE: 3876600 282.25 -182.565 66.3171 -97.4614 65.0815 -334.682 -82.7042 -167.518 -1100.08 PRESSAVG: 3876600 813.787 -108.943 37.4255 -108.943 431.612 -5.54929 5.67272 -17.7403 -1181.65 GPRESSAVG: 3876600 810.416 -107.074 32.4161 -116.761 430.36 -16.079 25.0163 -18.0726 -1176.22 ENERGY: 3876600 6498.8318 12067.9437 5027.6000 241.7276 -113421.4354 1162.7151 4.2766 0.0000 35000.0457 -53418.2951 306.6486 -88418.3407 -53237.2538 307.2795 -12599.4178 -250.9175 456240.4509 21.2504 21.5171 SMD 3876700 -5.09378 -6.97167 -32.7108 0 0 -235.601 PRESSURE: 3876700 -11530.2 -372.348 -206.2 -372.348 -12155.5 -457.54 -210.386 -463.172 -12818.4 GPRESSURE: 3876700 699.684 -271.235 -208.906 -284.422 348.015 -319.776 -257.566 -278.757 -698.779 PRESSAVG: 3876700 732.585 -176.684 -79.0602 -176.684 324.488 -51.7748 -78.4872 -52.6286 -1129.15 GPRESSAVG: 3876700 725.542 -184.005 -69.0543 -181.063 330.471 -55.028 -92.3758 -48.3871 -1130.54 ENERGY: 3876700 6367.3365 12158.1127 4915.0278 238.5846 -113458.7040 1221.9314 3.6947 0.0000 35167.9213 -53386.0950 308.1195 -88554.0163 -53204.9318 307.6518 -12168.0110 116.3066 455474.7833 -24.0241 -24.8407 SMD 3876800 -5.36389 -7.01093 -32.5945 0 0 -276.359 PRESSURE: 3876800 -11629.4 235.78 -176.112 235.78 -12016.4 -6.8516 -179.99 -20.2512 -13317.4 GPRESSURE: 3876800 757.292 246.04 -13.8347 291.321 115.173 74.396 -148.973 68.6447 -1111.83 PRESSAVG: 3876800 749.786 -39.3608 -57.7828 -39.3608 351.633 18.5977 -62.3438 8.46495 -1092.88 GPRESSAVG: 3876800 747.176 -36.1047 -59.8086 -25.3762 349.598 14.8872 -58.938 7.41168 -1101.01 ENERGY: 3876800 6450.9230 12222.5896 4950.3658 252.1040 -113550.5374 1158.1548 2.7826 0.0000 35198.0717 -53315.5458 308.3836 -88513.6176 -53131.6395 308.3668 -12321.0936 -79.7887 454912.0584 2.8457 -1.4133 SMD 3876900 -5.73203 -6.86641 -32.6657 0 0 -251.967 PRESSURE: 3876900 -11783.8 -147.639 -312.644 -147.639 -12003.8 250.589 -314.357 244.107 -13246.6 GPRESSURE: 3876900 384.829 -299.887 -178.93 -151.618 26.3151 300.834 -120.754 308.266 -1076.72 PRESSAVG: 3876900 662.35 -93.7446 -75.6715 -93.7446 417.909 64.3199 -79.4013 55.6943 -1117.71 GPRESSAVG: 3876900 671.218 -101.889 -76.7792 -88.5735 413.29 63.8534 -75.8038 58.0586 -1119.2 ENERGY: 3876900 6490.5437 12148.1755 5008.7397 233.5015 -113317.2069 1067.2461 3.5210 0.0000 35020.6977 -53344.7817 306.8296 -88365.4794 -53164.5290 309.1854 -12344.7313 -221.8587 455268.5474 -12.4827 -11.5631 SMD 3877000 -6.05515 -6.73129 -33.0595 0 0 -115.523 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3877000 -11482.7 -217.425 -251.168 -217.425 -11487.1 25.098 -249.674 27.1287 -13351.7 GPRESSURE: 3877000 546.83 -32.5257 -17.1343 -290.766 668.38 -63.4653 61.6788 50.4189 -1277.97 PRESSAVG: 3877000 634.01 -60.4068 -25.9905 -60.4068 390.745 56.4633 -25.2957 53.7013 -1078.4 GPRESSAVG: 3877000 640.181 -63.7216 -19.6253 -74.7911 391.677 62.7161 -28.1926 52.5237 -1079.48 TIMING: 3877000 CPU: 2558.98, 0.0234503/step Wall: 2558.98, 0.0234503/step, 0.801218 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3877000 6433.1788 12209.9172 5007.5121 245.3929 -113348.0982 997.3941 2.7661 0.0000 35209.0733 -53242.8637 308.4800 -88451.9370 -53059.8188 308.4426 -12107.1929 -20.9192 456016.7853 -17.8832 -15.8740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3877000 WRITING COORDINATES TO DCD FILE AT STEP 3877000 WRITING COORDINATES TO RESTART FILE AT STEP 3877000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3877000 FINISHED WRITING RESTART VELOCITIES SMD 3877100 -5.86567 -7.00101 -33.3461 0 0 -16.2973 PRESSURE: 3877100 -11339.5 213.088 24.8127 213.088 -11795.7 -30.6915 38.8218 -36.6235 -13069.9 GPRESSURE: 3877100 619.638 26.7799 177.223 150.748 725.043 101.132 96.8581 129.369 -812.854 PRESSAVG: 3877100 631.73 -74.5276 -18.7251 -74.5276 488.058 89.1719 -12.4335 85.5657 -1159.52 GPRESSAVG: 3877100 631.797 -63.0469 -18.9033 -71.9873 491.867 94.6759 -16.4667 92.2452 -1153.07 ENERGY: 3877100 6408.3433 12298.7535 5063.5452 274.0102 -113424.6732 1051.4168 4.1180 0.0000 35018.5919 -53305.8943 306.8111 -88324.4862 -53121.5421 308.7572 -12068.3827 177.2756 456170.5616 -13.2449 -9.8012 SMD 3877200 -5.49824 -7.72005 -33.3897 0 0 -1.50046 PRESSURE: 3877200 -11607.6 44.064 -163.134 44.064 -12549.3 171.186 -151.171 156.393 -13627.7 GPRESSURE: 3877200 767.493 -12.4965 -84.4436 -125.478 320.977 111.291 99.7036 192.391 -1378.24 PRESSAVG: 3877200 685.324 -19.9831 67.8323 -19.9831 407.092 109.088 80.594 100.82 -1129.42 GPRESSAVG: 3877200 678.52 -25.2173 62.8338 -18.2685 408.207 104.082 81.4374 86.4994 -1125.89 ENERGY: 3877200 6446.7227 12170.0842 4994.3643 229.4341 -113519.6221 1124.8989 3.1285 0.0000 35216.1531 -53334.8363 308.5420 -88550.9894 -53147.0097 307.7489 -12594.8720 -96.5910 455795.9130 -12.3334 -13.0551 SMD 3877300 -5.28801 -7.69528 -33.0687 0 0 -113.363 PRESSURE: 3877300 -11591.8 115.514 -75.136 115.514 -12194.4 31.907 -66.8241 20.6133 -13674 GPRESSURE: 3877300 562.603 -187.85 35.7953 -62.8378 293.977 -15.399 64.0847 90.3386 -1260.52 PRESSAVG: 3877300 763.432 -122.887 59.9882 -122.887 362.209 76.4048 69.0193 63.5768 -1105.78 GPRESSAVG: 3877300 763.434 -122.506 58.6492 -122.186 358.539 76.6115 66.6711 70.4525 -1110.13 ENERGY: 3877300 6394.1179 12163.0333 4960.2471 248.1437 -113477.1971 1081.1743 4.0021 0.0000 35227.1111 -53399.3676 308.6380 -88626.4787 -53211.0795 307.9778 -12486.6925 -134.6463 455810.2331 6.6217 3.9464 SMD 3877400 -4.55226 -7.88365 -32.8102 0 0 -203.519 PRESSURE: 3877400 -11320.2 -216.24 -22.6825 -216.24 -11979.8 170.971 -15.7042 155.313 -13423.1 GPRESSURE: 3877400 836.868 -342.152 -25.7993 -249.442 161.28 -106.229 135.658 14.1593 -1303.2 PRESSAVG: 3877400 688.001 -113.627 25.7264 -113.627 381.123 55.1896 36.0661 41.0487 -1103.6 GPRESSAVG: 3877400 691.813 -110.928 20.0263 -108.701 375.296 50.2583 40.755 42.775 -1109.48 ENERGY: 3877400 6485.2850 12037.0522 4962.5624 230.8092 -113366.1642 1072.6479 3.3615 0.0000 35147.3583 -53427.0876 307.9393 -88574.4459 -53232.9545 307.8146 -12241.0348 -101.6825 457027.7070 -11.4920 -14.1237 SMD 3877500 -4.62973 -7.97139 -32.7902 0 0 -210.79 PRESSURE: 3877500 -11862 -199.863 -51.3872 -199.863 -12052 93.886 -42.4084 73.1775 -13568.8 GPRESSURE: 3877500 174.728 -148.325 -19.0658 -261.841 201.504 109.675 -95.628 60.2327 -1329.53 PRESSAVG: 3877500 750.446 -181.243 74.2806 -181.243 336.709 60.0741 51.2123 35.0467 -1043.79 GPRESSAVG: 3877500 744.905 -178.976 78.7115 -181.205 345.351 68.3253 49.0484 35.3918 -1036.66 ENERGY: 3877500 6429.5539 12260.3076 4998.6458 265.6665 -113419.9394 1139.0770 4.3894 0.0000 34903.7437 -53418.5555 305.8049 -88322.2992 -53233.7445 307.9643 -12494.2640 -317.7657 456333.8356 14.4564 17.8663 SMD 3877600 -4.52254 -7.67634 -32.8789 0 0 -180.34 PRESSURE: 3877600 -11172.8 -408.888 -327.535 -408.888 -11790.9 -10.3527 -321.306 -33.8316 -12596.3 GPRESSURE: 3877600 852.083 -163.309 -284.777 -142.897 609.963 -115.812 -165.498 108.23 -465.185 PRESSAVG: 3877600 758.415 -171.778 112.28 -171.778 309.9 -3.66008 122.873 -28.1774 -1058.52 GPRESSAVG: 3877600 760.283 -175.614 106.591 -172.263 313.373 -12.0465 122.77 -20.8914 -1065.02 ENERGY: 3877600 6482.0346 12271.3256 4948.0837 245.3435 -113612.8372 1256.1313 5.8298 0.0000 34974.3120 -53429.7767 306.4232 -88404.0887 -53246.5323 308.2155 -11853.3385 332.2867 455292.0908 3.2640 2.8785 SMD 3877700 -4.86893 -8.04451 -32.3433 0 0 -366.749 PRESSURE: 3877700 -11025.9 -324.791 99.4679 -324.791 -12084.7 -22.95 100.786 -48.8144 -12982.1 GPRESSURE: 3877700 805.58 27.7444 158.974 -92.0342 408.167 50.5201 242.22 -102.055 -1116.16 PRESSAVG: 3877700 651.905 -237.903 107.498 -237.903 329.515 91.7106 112.838 70.7815 -959.999 GPRESSAVG: 3877700 643.006 -234.005 110.32 -243.003 324.135 101.167 116.827 59.1449 -954.986 ENERGY: 3877700 6388.9876 12201.7433 4941.1070 247.6141 -113261.8858 719.0506 7.4973 0.0000 35286.9187 -53468.9671 309.1620 -88755.8858 -53281.6367 308.6210 -12030.9021 32.5278 455203.2864 7.1404 4.0520 SMD 3877800 -4.62547 -8.02292 -33.0726 0 0 -113.752 PRESSURE: 3877800 -11839.4 -405.878 -43.0858 -405.878 -12108.6 139.235 -30.002 125.757 -12909.7 GPRESSURE: 3877800 654.606 -166.546 -179.797 -64.0007 298.141 262.103 190.41 137.506 -1062.06 PRESSAVG: 3877800 745.788 -175.877 114.949 -175.877 323.056 50.734 124.179 31.4196 -1081.31 GPRESSAVG: 3877800 754.075 -171.395 121.612 -169.743 325.136 47.3363 118.115 35.6366 -1075.81 ENERGY: 3877800 6402.5531 12279.9203 4987.7425 252.1126 -113730.6901 1254.8414 7.5129 0.0000 35133.0335 -53412.9738 307.8138 -88546.0073 -53226.2806 308.3913 -12285.9008 -36.4384 454625.6389 -4.1560 1.1326 SMD 3877900 -4.88738 -7.78684 -33.3732 0 0 -9.65683 PRESSURE: 3877900 -11607.9 -267.864 118.348 -267.864 -12329.5 -105.907 138.999 -124.956 -13578 GPRESSURE: 3877900 609.608 -98.4803 115.885 -142.27 -101.01 -53.6827 87.8466 57.4997 -1511.16 PRESSAVG: 3877900 764.399 -194.115 148.174 -194.115 340.665 110.116 166.267 95.1325 -1020.45 GPRESSAVG: 3877900 768.571 -202.309 146.678 -192.755 337.231 108.041 174.253 96.4734 -1020.55 ENERGY: 3877900 6391.1219 12232.0506 4985.7486 265.9538 -113533.6190 1027.6127 7.4703 0.0000 35098.8361 -53524.8250 307.5142 -88623.6611 -53335.5657 307.9824 -12505.1244 -334.1881 455863.0908 28.2040 28.4189 SMD 3878000 -4.56452 -7.46672 -33.278 0 0 -43.0638 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3878000 -11738.4 64.8054 182.064 64.8054 -11750.8 26.1871 175.02 -0.91511 -13400.1 GPRESSURE: 3878000 716.788 -30.1609 178.982 203.163 504.645 26.1571 -21.2511 -76.1184 -1070.01 PRESSAVG: 3878000 744.094 -103.517 68.4686 -103.517 318.95 -23.1378 78.0354 -42.8591 -1055.01 GPRESSAVG: 3878000 744.84 -106.032 58.2379 -104.8 325.811 -29.4739 72.9336 -40.2628 -1065.36 TIMING: 3878000 CPU: 2582.44, 0.0234582/step Wall: 2582.44, 0.0234582/step, 0.794971 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3878000 6362.4371 12179.9632 4947.1442 250.8532 -113675.4618 1288.2748 6.6753 0.0000 35062.2767 -53577.8373 307.1939 -88640.1140 -53391.5796 307.6117 -12296.4152 50.4735 456513.2755 2.6779 1.7628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3878000 WRITING COORDINATES TO DCD FILE AT STEP 3878000 WRITING COORDINATES TO RESTART FILE AT STEP 3878000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3878000 FINISHED WRITING RESTART VELOCITIES SMD 3878100 -4.48285 -7.8239 -33.4145 -0 -0 3.97777 PRESSURE: 3878100 -11807.8 -661.702 236.139 -661.702 -12435 208.47 226.978 176.063 -13898.2 GPRESSURE: 3878100 313.425 -243.19 357.865 -447.626 -245.692 102.659 75.0068 172.913 -1645.26 PRESSAVG: 3878100 679.552 -96.6569 146.399 -96.6569 405.989 22.0438 154.24 -7.78875 -1079.01 GPRESSAVG: 3878100 668.648 -95.318 161.404 -92.9035 402.391 19.1626 142.504 -19.1511 -1072.57 ENERGY: 3878100 6435.4660 12275.2237 5043.4117 244.9380 -113738.7617 1254.7109 7.7887 0.0000 34907.1963 -53570.0264 305.8351 -88477.2226 -53387.5263 307.5971 -12713.6820 -525.8427 456249.1994 2.1776 -0.5094 SMD 3878200 -4.70297 -7.47939 -33.4352 -0 -0 10.8236 PRESSURE: 3878200 -12023.7 -328.641 -158.488 -328.641 -11880.8 224.899 -138.325 207.203 -13406.9 GPRESSURE: 3878200 480.412 -100.222 -0.956293 -170.645 409.284 276.803 -101.854 177.419 -1392.99 PRESSAVG: 3878200 678.553 -234.407 141.798 -234.407 500.44 115.451 137.261 88.9311 -1130.9 GPRESSAVG: 3878200 680.162 -227.778 141.397 -236.441 506.44 123.536 150.143 87.6293 -1136.18 ENERGY: 3878200 6399.7734 12177.8133 5028.3528 265.0398 -113809.3901 1139.2199 7.2930 0.0000 35185.6517 -53606.2462 308.2748 -88791.8978 -53419.9060 308.1069 -12437.1349 -167.7653 454789.9923 16.0294 16.8078 SMD 3878300 -4.45151 -7.71504 -32.9329 0 0 -164.01 PRESSURE: 3878300 -11362.2 -351.394 117.978 -351.394 -11541.3 160.529 88.124 147.407 -12871.7 GPRESSURE: 3878300 993.931 9.12552 77.6231 -228.945 692.341 -39.8948 146.361 126.024 -796.828 PRESSAVG: 3878300 801.17 -105.688 188.621 -105.688 337.807 50.097 187.907 35.8187 -1149.91 GPRESSAVG: 3878300 801.053 -116.274 178.214 -117.17 332.197 50.8832 196.241 37.2135 -1151.46 ENERGY: 3878300 6363.9852 12240.9032 5046.2110 247.8544 -113733.1540 1218.9894 6.2792 0.0000 35045.6127 -53563.3190 307.0479 -88608.9317 -53375.4413 307.3983 -11925.0470 296.4812 454585.8849 -3.6433 -6.0691 SMD 3878400 -4.6088 -7.99156 -33.2548 0 0 -52.529 PRESSURE: 3878400 -11302.2 -281.737 453.202 -281.737 -12237.3 313.016 472.148 309.811 -12805.4 GPRESSURE: 3878400 922.571 -119.355 386.049 -34.025 378.268 352.361 348.652 165.803 -735.239 PRESSAVG: 3878400 729.908 -136.241 168.394 -136.241 354.449 9.69041 178.89 6.3969 -1080.91 GPRESSAVG: 3878400 736.218 -137.652 172.191 -127.32 354.86 12.1103 162.775 5.13808 -1081.4 ENERGY: 3878400 6314.3770 12348.8728 4946.0857 228.1193 -113980.0774 1403.7217 6.9720 0.0000 35104.8442 -53627.0848 307.5668 -88731.9290 -53433.2243 307.1770 -12114.9537 188.5333 453357.7627 1.1490 3.2247 SMD 3878500 -4.77596 -7.99812 -33.2516 0 0 -53.9802 PRESSURE: 3878500 -11401.4 298.498 330.532 298.498 -12100.2 39.9376 343.343 40.1889 -13156.7 GPRESSURE: 3878500 829.699 224.149 243.818 326.129 392.356 44.815 284.867 204.328 -809.831 PRESSAVG: 3878500 869.375 -137.634 143.354 -137.634 277.928 95.6603 161.135 94.5374 -1176.59 GPRESSAVG: 3878500 865.951 -131.163 140.659 -139.256 273.954 102.125 164.446 95.3935 -1166.96 ENERGY: 3878500 6500.9131 12108.4657 4998.6694 248.6720 -113852.4470 1226.2097 4.8125 0.0000 35158.6983 -53606.0062 308.0386 -88764.7045 -53418.9116 307.7268 -12219.4559 137.4081 453974.2531 -9.7619 -9.0178 SMD 3878600 -5.09978 -7.93527 -33.326 0 0 -28.4916 PRESSURE: 3878600 -11781.2 -209.044 5.52282 -209.044 -12162.2 172.707 16.434 164.517 -13768.2 GPRESSURE: 3878600 421.844 -289.319 80.5867 -33.343 104.368 -8.98542 -40.4224 115.045 -1523.25 PRESSAVG: 3878600 781.988 -101.024 -12.6289 -101.024 269.229 58.4899 0.120257 55.9323 -1025.58 GPRESSAVG: 3878600 779.986 -101.407 -6.44551 -98.9465 277.95 47.9282 8.61285 52.8305 -1030.06 ENERGY: 3878600 6397.2057 12243.3082 5044.2261 260.4941 -113585.0294 1081.9487 2.9237 0.0000 35017.8786 -53537.0443 306.8049 -88554.9229 -53350.2207 308.0925 -12570.5253 -332.3462 455860.8935 8.5460 9.2917 SMD 3878700 -5.553 -7.5314 -33.1372 0 0 -94.4303 PRESSURE: 3878700 -11177.6 -283.333 -52.8657 -283.333 -11620.3 354.908 -41.4514 331.912 -12876.5 GPRESSURE: 3878700 929.59 -168.968 97.3685 -53.4619 454.375 111.855 91.4891 243.547 -646.457 PRESSAVG: 3878700 810.568 -103.454 -15.4832 -103.454 305.444 172.65 -6.35916 153.569 -1061.59 GPRESSAVG: 3878700 806.316 -99.5448 -15.2201 -98.8365 306.188 177.538 -5.46835 152.771 -1058.76 ENERGY: 3878700 6367.6088 12265.9105 5001.3954 227.4299 -113907.1915 1371.5650 3.6441 0.0000 35091.7482 -53577.8895 307.4521 -88669.6378 -53395.5136 307.4836 -11891.4759 245.8359 455967.0076 18.1404 17.9165 SMD 3878800 -5.66098 -6.85171 -32.9101 0 0 -173.674 PRESSURE: 3878800 -11081.4 -512.536 -239.557 -512.536 -11404.5 401.295 -230.645 381.333 -13575.2 GPRESSURE: 3878800 911.208 -140.294 25.1236 -345.096 458.826 240.565 13.3233 343.777 -1057.46 PRESSAVG: 3878800 725.251 -127.729 -110.65 -127.729 288.285 142.304 -102.319 118.903 -1081.91 GPRESSAVG: 3878800 734.776 -132.382 -102.015 -128.635 270.186 139.422 -109.951 116.972 -1087.13 ENERGY: 3878800 6318.6567 12215.6095 4979.0966 237.7595 -113540.3779 1113.2585 3.7450 0.0000 35061.4310 -53610.8211 307.1865 -88672.2520 -53427.6663 307.2368 -12020.3471 104.1922 456605.4167 -22.7897 -27.3899 SMD 3878900 -6.04807 -6.8615 -33.1874 0 0 -77.6835 PRESSURE: 3878900 -11980.2 -494.846 -218.333 -494.846 -12212.5 -43.9501 -217.453 -59.8545 -13914 GPRESSURE: 3878900 371.089 -306.953 -140.935 -134.779 130.522 9.08327 17.1479 -189.933 -1425.36 PRESSAVG: 3878900 784.828 -165.376 -72.195 -165.376 270.085 -79.1918 -68 -95.0603 -1156.38 GPRESSAVG: 3878900 785.251 -166.657 -76.0121 -160.536 281.849 -78.9201 -64.7235 -90.0661 -1153.47 ENERGY: 3878900 6438.1897 12117.1109 5023.7832 265.0608 -113765.1263 1181.0484 2.4336 0.0000 35121.5464 -53615.9532 307.7131 -88737.4996 -53425.5926 307.9759 -12702.2123 -307.9164 456383.6801 -33.8227 -28.7888 SMD 3879000 -6.63495 -7.32459 -34.1787 -0 -0 266.356 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3879000 -11439.5 87.7844 -68.6395 87.7844 -11432.3 -97.0422 -62.5619 -115.829 -13025.6 GPRESSURE: 3879000 888.181 137.665 57.8531 123.209 826.758 -143.43 98.4258 -28.5508 -597.711 PRESSAVG: 3879000 755.344 -170.085 -23.132 -170.085 418.71 137.663 -20.2949 120.477 -1046.7 GPRESSAVG: 3879000 751.256 -175.102 -23.5939 -170.7 426.982 133.082 -29.0644 124.498 -1045.26 TIMING: 3879000 CPU: 2605.89, 0.0234462/step Wall: 2605.89, 0.0234462/step, 0.788052 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3879000 6362.1456 12234.2752 4999.6451 259.2695 -114278.7859 1679.3560 2.7730 0.0000 35090.2442 -53651.0774 307.4389 -88741.3216 -53463.4728 308.0089 -11965.7708 372.4095 455317.0645 42.4512 44.3247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3879000 WRITING COORDINATES TO DCD FILE AT STEP 3879000 WRITING COORDINATES TO RESTART FILE AT STEP 3879000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3879000 FINISHED WRITING RESTART VELOCITIES SMD 3879100 -6.26775 -7.50396 -34.0824 -0 -0 232.549 PRESSURE: 3879100 -11924.7 -367.551 37.9456 -367.551 -11862 76.9182 47.2349 59.903 -13668.7 GPRESSURE: 3879100 518.467 -348.417 148.305 -576.659 210.766 25.6474 107.842 95.1323 -1423.94 PRESSAVG: 3879100 712.151 -120.664 -66.1543 -120.664 444.331 23.7989 -61.2276 4.6134 -1203.6 GPRESSAVG: 3879100 712.805 -112.022 -66.3179 -135.946 433.913 26.509 -58.9063 6.4275 -1204.58 ENERGY: 3879100 6384.5442 12071.5602 5018.9304 250.6072 -113715.0998 1262.5900 4.2327 0.0000 35149.9712 -53572.6639 307.9622 -88722.6351 -53392.2138 307.5800 -12485.1068 -231.5687 456689.6441 -15.7055 -19.2882 SMD 3879200 -6.07198 -7.13315 -33.5163 -0 -0 35.5319 PRESSURE: 3879200 -11494.9 137.19 -323.079 137.19 -11177.4 186.397 -315.336 173.798 -13190.9 GPRESSURE: 3879200 807.463 -19.0044 -174.304 -145.362 726.137 178.759 -206.431 105.49 -1308.04 PRESSAVG: 3879200 801.833 -160.347 45.4345 -160.347 454.912 3.58274 54.9384 -9.2259 -1235.6 GPRESSAVG: 3879200 812.86 -166.433 36.6365 -157.949 454.154 15.824 64.4888 -8.2073 -1236.64 ENERGY: 3879200 6383.0098 12237.5176 5005.4828 272.0203 -113680.4302 1192.9758 4.7246 0.0000 35017.0641 -53567.6353 306.7977 -88584.6994 -53388.2759 307.5810 -11954.3793 75.1849 456039.2024 7.0470 10.1232 SMD 3879300 -6.6368 -7.18051 -33.5455 -0 -0 45.3281 PRESSURE: 3879300 -11592.1 -241.523 -286.83 -241.523 -11704.2 -99.9843 -284.083 -107.899 -13372.1 GPRESSURE: 3879300 602.989 -237.76 44.4928 -194.64 335.116 39.9349 -75.7472 11.9566 -1322.28 PRESSAVG: 3879300 740.672 -174.723 -21.794 -174.723 457.717 20.8178 -15.6408 10.8496 -1161.34 GPRESSAVG: 3879300 734.881 -174.55 -18.9669 -168.796 465.362 17.4669 -20.4681 8.635 -1157.77 ENERGY: 3879300 6284.4025 12167.4154 4966.7040 246.5923 -113594.5821 1226.2134 3.4516 0.0000 35211.2069 -53488.5960 308.4987 -88699.8029 -53304.8801 308.3752 -12222.7836 -128.0602 456402.4208 12.3496 14.1579 SMD 3879400 -6.93671 -7.18905 -33.3874 0 0 -9.94414 PRESSURE: 3879400 -11217.3 153.193 -260.401 153.193 -11326.7 -398.096 -260.509 -410.321 -13189.3 GPRESSURE: 3879400 1168.25 37.3848 -147.05 116.906 851.027 -333.617 6.89309 -197.622 -908.901 PRESSAVG: 3879400 692.112 -109.916 -52.5496 -109.916 339.89 -22.4013 -51.1818 -34.0425 -1172.63 GPRESSAVG: 3879400 695.99 -96.7581 -41.4897 -115.068 338.972 -30.4089 -52.1778 -31.8159 -1172.73 ENERGY: 3879400 6412.5344 12141.0101 5011.6315 220.3898 -113455.9795 1217.2861 4.9214 0.0000 34972.1305 -53476.0757 306.4041 -88448.2062 -53293.6187 308.3663 -11911.0769 370.1251 456844.9544 -46.8770 -45.9239 SMD 3879500 -7.04007 -7.00464 -33.2228 0 0 -67.4735 PRESSURE: 3879500 -11998.8 128.697 246.098 128.697 -12255.9 -331.38 249.001 -344.091 -13362.4 GPRESSURE: 3879500 413.047 -157.214 155.858 56.4316 103.513 -236.319 124.548 -317.79 -1177.99 PRESSAVG: 3879500 728.237 -68.7328 66.2164 -68.7328 382.072 6.46593 67.3721 -6.82862 -1091.63 GPRESSAVG: 3879500 719.807 -83.6769 63.2951 -66.4879 384.146 12.7549 66.8002 -11.8172 -1096.23 ENERGY: 3879500 6384.4600 12130.8496 5023.3870 247.4694 -113691.5224 1194.4637 4.6227 0.0000 35190.5211 -53515.7489 308.3175 -88706.2700 -53332.2381 307.5297 -12539.0194 -220.4768 456060.2054 6.2269 2.5758 SMD 3879600 -6.07986 -6.73782 -33.3806 0 0 -13.0074 PRESSURE: 3879600 -11565.1 -139.722 337.546 -139.722 -12212.2 -187.372 341.574 -190.719 -12949.2 GPRESSURE: 3879600 751.735 -170.877 216.636 -178.171 461.399 -144.849 327.759 50.5885 -686.521 PRESSAVG: 3879600 713.78 -102.474 161.693 -102.474 307.707 -24.709 166.014 -32.7711 -1063.26 GPRESSAVG: 3879600 715.713 -97.2884 147.432 -104.056 310.196 -26.426 171.059 -35.0302 -1062.36 ENERGY: 3879600 6342.2640 12143.8197 4956.8819 259.9680 -113648.4191 1299.5885 4.0664 0.0000 35105.5049 -53536.3256 307.5726 -88641.8305 -53349.3658 307.4416 -12242.1686 175.5376 455079.3009 -13.9255 -12.1504 SMD 3879700 -5.48736 -6.64699 -33.7518 -0 -0 115.629 PRESSURE: 3879700 -11005.9 -250.388 -337.276 -250.388 -11864.6 -226.877 -330.74 -231.514 -13303.9 GPRESSURE: 3879700 1190.62 -156.942 -156.078 -89.5147 783.928 -20.4343 -112.376 -136.813 -927.304 PRESSAVG: 3879700 782.558 -118.377 142.343 -118.377 403.293 -93.1707 148.065 -94.9509 -1203.1 GPRESSAVG: 3879700 779.813 -122.254 149.103 -110.87 402.542 -91.371 146.547 -88.7304 -1202.81 ENERGY: 3879700 6447.7980 12112.9620 5059.8958 235.7701 -113782.6436 1380.7002 3.9526 0.0000 34952.5035 -53589.0614 306.2321 -88541.5648 -53403.3712 307.0924 -12058.1316 349.0806 456128.1845 -5.7486 -6.8187 SMD 3879800 -5.61112 -6.63035 -34.0237 -0 -0 209.711 PRESSURE: 3879800 -11739.4 -14.1902 229.131 -14.1902 -12169 -100.454 233.556 -106.787 -13590 GPRESSURE: 3879800 464.946 -161.453 250.572 119.098 387.227 -30.1398 265.93 -36.7375 -1508.73 PRESSAVG: 3879800 884.425 -62.2202 30.1125 -62.2202 344.168 -47.6683 34.1214 -53.2988 -1188.27 GPRESSAVG: 3879800 883.256 -56.3114 32.0389 -78.1378 336.281 -46.9818 32.3149 -63.1451 -1180.5 ENERGY: 3879800 6353.8873 12113.9543 5037.8716 247.7864 -113537.4105 1233.3785 3.8249 0.0000 34953.3194 -53593.3881 306.2392 -88546.7076 -53411.3087 306.7493 -12499.4508 -218.8541 456079.9551 13.4405 13.0135 SMD 3879900 -5.75575 -6.72086 -33.4369 -0 -0 5.51386 PRESSURE: 3879900 -11399.2 42.4876 137.658 42.4876 -12262.3 -15.407 144.454 -23.5507 -13582.8 GPRESSURE: 3879900 708.349 -22.7126 187.848 30.6903 58.6165 -47.8401 183.172 53.3724 -1362.81 PRESSAVG: 3879900 715.186 -94.2823 92.7249 -94.2823 427.134 -41.0592 97.4906 -45.8622 -1234.01 GPRESSAVG: 3879900 716.992 -93.7301 84.3737 -74.3353 429.632 -56.4293 108.708 -40.6126 -1235.78 ENERGY: 3879900 6407.5298 12197.3943 5007.1003 270.4439 -113629.8543 1291.1239 4.1418 0.0000 34901.4135 -53550.7069 305.7845 -88452.1203 -53364.2557 306.9047 -12414.7607 -198.6150 455337.6541 -30.5637 -29.7197 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3880000 -6.28576 -6.95732 -33.3586 0 0 -22.008 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3880000 -10723.9 -506.489 -34.4556 -506.489 -12279.9 78.4903 -23.6532 79.739 -12869.5 GPRESSURE: 3880000 1191.57 -401.493 56.4465 -208.476 370.692 -60.1889 78.2782 -8.68816 -493.209 PRESSAVG: 3880000 811.657 -29.2432 101.312 -29.2432 335.414 -46.6785 110.047 -46.8043 -1071.69 GPRESSAVG: 3880000 806.95 -29.4336 106.808 -45.7891 335.169 -27.9664 89.0823 -56.371 -1069.73 TIMING: 3880000 CPU: 2629.44, 0.0235537/step Wall: 2629.44, 0.0235537/step, 0.785123 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880000 6401.6919 12079.7726 5062.8358 252.7594 -113699.7354 1527.2972 6.9236 0.0000 34798.3327 -53570.1222 304.8813 -88368.4549 -53391.7093 306.6687 -11957.7792 356.3502 454746.1698 25.1280 24.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 WRITING COORDINATES TO DCD FILE AT STEP 3880000 WRITING COORDINATES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART VELOCITIES SMD 3880100 -6.91499 -7.02518 -33.022 0 0 -139.306 PRESSURE: 3880100 -11059.7 -118.981 238.163 -118.981 -11663.9 -139.494 251.169 -132.482 -13560 GPRESSURE: 3880100 676.501 -174.634 113.419 -103.863 504.597 -157.015 229.828 55.8838 -1318.82 PRESSAVG: 3880100 751.738 -48.3541 289.198 -48.3541 311.829 -17.7058 303.971 -16.504 -1139.45 GPRESSAVG: 3880100 758.554 -51.2229 284.22 -44.97 319.713 -17.6366 301.313 -16.0569 -1147.41 ENERGY: 3880100 6302.1723 12224.1593 5049.9487 246.7812 -113472.4396 1101.0250 6.4494 0.0000 35012.4306 -53529.4730 306.7571 -88541.9036 -53343.2378 307.0968 -12094.5473 -45.9082 455362.1401 -25.2951 -23.0492 SMD 3880200 -6.69974 -6.7372 -33.0595 0 0 -126.617 PRESSURE: 3880200 -11526.3 -40.088 203.31 -40.088 -11994.5 -3.13499 219.406 -1.07777 -13786.2 GPRESSURE: 3880200 660.847 -96.9579 122.265 -183.077 208.926 86.7165 237.113 122.825 -1570.19 PRESSAVG: 3880200 759.874 -62.2211 154.465 -62.2211 411.367 -64.8088 169.509 -61.0861 -1237.61 GPRESSAVG: 3880200 766.631 -66.5936 155.645 -65.3617 400.17 -68.1098 179.748 -55.2971 -1235.91 ENERGY: 3880200 6365.5861 12161.3343 5043.0297 256.9468 -113372.5348 988.9096 4.9005 0.0000 35109.5149 -53442.3128 307.6077 -88551.8278 -53260.1951 308.1603 -12435.6819 -233.4718 456166.2130 -22.1218 -23.0353 LDB: ============= START OF LOAD BALANCING ============== 2642.35 LDB: ============== END OF LOAD BALANCING =============== 2642.35 SMD 3880300 -7.23796 -6.9799 -33.184 0 0 -83.7198 PRESSURE: 3880300 -11508 203.497 394.394 203.497 -12503 -56.8362 407.869 -47.6843 -13531.8 GPRESSURE: 3880300 933.863 -38.8104 195.737 148.645 89.009 -89.0794 236.756 260.399 -1295.84 PRESSAVG: 3880300 795.189 -94.7963 88.6958 -94.7963 245.471 77.126 105.339 82.9479 -1036.72 GPRESSAVG: 3880300 792.309 -82.5979 95.0632 -94.7006 254.589 75.9173 113.244 76.7724 -1034.97 ENERGY: 3880300 6479.7068 12182.8242 4990.5518 270.7294 -113578.7608 1141.6761 5.8528 0.0000 35079.2124 -53428.2074 307.3422 -88507.4198 -53248.3652 308.1278 -12514.2779 -90.9886 455260.9434 1.3131 3.9762 LDB: ============= START OF LOAD BALANCING ============== 2644.69 LDB: TIME 2644.69 LOAD: AVG 1.6218 MAX 1.70976 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33556 LDB: TIME 2644.69 LOAD: AVG 1.6218 MAX 1.69959 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33556 LDB: ============== END OF LOAD BALANCING =============== 2644.69 SMD 3880400 -7.3005 -7.41295 -32.9357 0 0 -170.323 PRESSURE: 3880400 -11610.3 46.9946 379.854 46.9946 -12122.2 287.753 385.514 293.871 -13544.9 GPRESSURE: 3880400 622.48 -18.492 410.49 94.1366 376.343 64.2413 346.69 316.188 -1481.21 PRESSAVG: 3880400 720.575 -49.5004 156.277 -49.5004 400.186 -37.8966 166.4 -29.4303 -1120.56 GPRESSAVG: 3880400 715.855 -59.476 153.45 -46.1438 394.463 -52.3707 156.155 -6.05582 -1120.89 ENERGY: 3880400 6325.0169 12144.3556 5055.1109 250.4804 -113389.4572 1145.1542 4.1975 0.0000 35019.9812 -53445.1604 306.8233 -88465.1416 -53263.5276 308.5924 -12425.8098 -160.7961 455115.9764 0.0679 -3.5229 SMD 3880500 -7.37956 -7.22897 -32.859 0 0 -197.335 PRESSURE: 3880500 -11098.6 -174.309 67.5208 -174.309 -11696.4 372.305 70.3455 364.885 -13077.2 GPRESSURE: 3880500 972.927 -131.055 104.655 -101.05 722.34 299.841 166.946 166.069 -1015.13 PRESSAVG: 3880500 773.644 -58.7522 94.7443 -58.7522 349.007 52.5544 97.5992 57.2478 -1143.93 GPRESSAVG: 3880500 771.494 -52.3085 87.6882 -58.7063 351.623 62.96 110.044 50.016 -1138.82 ENERGY: 3880500 6340.8663 12262.0552 5030.5565 255.5047 -113338.3928 1037.1654 3.3870 0.0000 34993.3782 -53415.4793 306.5902 -88408.8576 -53233.6549 307.6175 -11957.4211 226.7122 455436.6857 -7.0919 -5.2354 SMD 3880600 -7.28194 -6.88226 -32.9505 0 0 -165.865 PRESSURE: 3880600 -11480.4 -220.781 -8.24001 -220.781 -12523.9 -60.955 -1.57273 -70.8145 -13863.7 GPRESSURE: 3880600 649.892 -208.63 -35.523 -269.219 -292.49 -74.1813 -113.438 -13.7887 -1823.74 PRESSAVG: 3880600 726.627 -71.8318 46.2869 -71.8318 274.04 -51.0266 49.5073 -60.7208 -1007.8 GPRESSAVG: 3880600 735.423 -66.4835 48.6734 -74.3839 278.602 -50.0563 41.3857 -74.65 -1009.32 ENERGY: 3880600 6355.4450 12290.0847 5046.6860 261.8618 -113219.2750 941.4661 3.5037 0.0000 34840.1955 -53480.0322 305.2481 -88320.2277 -53297.0400 308.1168 -12622.6528 -488.7797 456736.3399 -2.3769 1.5668 SMD 3880700 -7.50565 -6.90227 -33.1208 0 0 -107.06 PRESSURE: 3880700 -11589.9 -376.916 248.829 -376.916 -12054.9 -331.72 254.577 -341.469 -12892 GPRESSURE: 3880700 792.505 -109.079 134.157 -228.856 361.846 -299.211 306.019 -115.066 -740.006 PRESSAVG: 3880700 777.274 -134.218 171.071 -134.218 189.752 -40.5719 177.931 -52.5934 -1029.79 GPRESSAVG: 3880700 775.854 -142.14 170.978 -138.871 187.432 -33.255 190.738 -36.1666 -1034.38 ENERGY: 3880700 6310.6646 12101.8145 5036.2665 259.6791 -113738.6588 1347.7470 3.5982 0.0000 35262.1417 -53416.7473 308.9450 -88678.8889 -53234.9599 307.8090 -12178.9114 138.1146 456195.4335 -20.9228 -23.6982 SMD 3880800 -7.82379 -7.53254 -33.4578 -0 -0 9.64519 PRESSURE: 3880800 -11140.8 -149.879 359.981 -149.879 -12064.9 -149.844 372.004 -156.147 -13140.9 GPRESSURE: 3880800 1096.22 -106.29 273.628 164.816 552.414 -11.3008 236.866 52.6276 -943.477 PRESSAVG: 3880800 829.358 -129.909 209.738 -129.909 301.417 -78.9959 218.407 -87.6223 -1022.33 GPRESSAVG: 3880800 829.038 -137.483 209.448 -109.267 296.995 -93.1423 213.205 -102.955 -1021.46 ENERGY: 3880800 6282.6724 12220.0733 5065.6305 242.0369 -113295.1671 1049.1479 5.2105 0.0000 35170.8686 -53259.5270 308.1453 -88430.3956 -53073.8942 307.9043 -12115.5469 235.0514 456651.5622 36.1482 34.8568 SMD 3880900 -7.31041 -7.57555 -34.3236 -0 -0 310.088 PRESSURE: 3880900 -11913.1 -6.98259 59.8078 -6.98259 -12244.1 -760.218 69.6742 -782.014 -13065.7 GPRESSURE: 3880900 413.418 21.3072 3.85162 32.7446 23.5891 -277.678 89.2325 -341.85 -1011.14 PRESSAVG: 3880900 707.095 -42.2148 136.462 -42.2148 282.079 -177.837 147.834 -194.922 -1017.98 GPRESSAVG: 3880900 708.679 -22.2576 128.652 -66.1158 281.969 -158.545 143.419 -185.766 -1017.63 ENERGY: 3880900 6272.9444 12395.9900 5079.0432 251.1925 -113662.6305 1329.9811 6.3016 0.0000 34990.9254 -53336.2523 306.5687 -88327.1777 -53145.8440 307.4443 -12407.6355 -191.3785 454957.6457 -9.6010 -8.9937 SMD 3881000 -7.64848 -8.04902 -33.806 -0 -0 129.91 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3881000 -11209.9 -74.1006 153.356 -74.1006 -11401.6 -174.173 163.756 -185.228 -12723.7 GPRESSURE: 3881000 1369.27 1.12179 166.5 125.78 1026.01 -196.917 298.228 -8.87948 -658.131 PRESSAVG: 3881000 753.385 -67.3407 93.7382 -67.3407 328.256 -127.115 103.178 -141.351 -1048.49 GPRESSAVG: 3881000 743.101 -83.7191 100.773 -53.9623 340.562 -133.11 103.627 -136.551 -1052.71 TIMING: 3881000 CPU: 2652.95, 0.0235139/step Wall: 2652.95, 0.0235139/step, 0.777266 hours remaining, 175.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3881000 6314.8956 12087.1758 5060.0824 258.7650 -113639.4294 1367.3495 4.7205 0.0000 35258.9677 -53287.4729 308.9171 -88546.4405 -53106.0114 308.7860 -11778.4195 579.0494 454791.9138 11.0503 10.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3881000 WRITING COORDINATES TO DCD FILE AT STEP 3881000 WRITING COORDINATES TO RESTART FILE AT STEP 3881000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3881000 FINISHED WRITING RESTART VELOCITIES SMD 3881100 -7.8163 -7.93652 -33.0556 0 0 -131.112 PRESSURE: 3881100 -12303.7 -19.1601 10.3193 -19.1601 -12063.8 -503.015 22.1759 -506.608 -13770.8 GPRESSURE: 3881100 357.72 -9.45374 95.8202 -88.1124 -99.6704 -465.251 -93.4654 -387.249 -1859.45 PRESSAVG: 3881100 717.267 13.6767 86.5676 13.6767 387.264 -164.752 98.1834 -168.896 -1077.08 GPRESSAVG: 3881100 721.556 25.528 90.1007 7.85016 379.151 -175.123 102.066 -171.049 -1075.68 ENERGY: 3881100 6410.9539 12280.6927 5084.6946 255.8217 -113298.8499 886.1499 4.1428 0.0000 35099.9391 -53276.4552 307.5238 -88376.3943 -53090.9569 309.1904 -12712.7696 -533.7989 455919.3231 9.1498 8.3417 SMD 3881200 -7.77022 -7.28697 -32.7691 0 0 -230.997 PRESSURE: 3881200 -11861.8 -111.706 254.582 -111.706 -11775.7 -241.444 267.194 -242.503 -13702.4 GPRESSURE: 3881200 442.963 -160.6 124.994 -64.2557 261.608 -130.34 125.528 -176.151 -1518.26 PRESSAVG: 3881200 693.242 -23.708 78.5762 -23.708 509.111 -164.824 91.4881 -162.024 -1198.23 GPRESSAVG: 3881200 696.421 -34.7104 76.8268 -15.7934 503.151 -165.613 86.3416 -163.464 -1194.75 ENERGY: 3881200 6315.1841 12183.1238 5060.9815 247.9423 -113423.4033 1154.6097 4.5459 0.0000 35213.1327 -53243.8831 308.5156 -88457.0159 -53059.3483 308.4566 -12446.6368 -271.2286 455756.3181 1.3760 1.6083 SMD 3881300 -7.79083 -6.85836 -33.3297 0 0 -36.5839 PRESSURE: 3881300 -11509.7 44.7937 -64.2194 44.7937 -10766.5 -150.41 -47.4587 -150.154 -13306.2 GPRESSURE: 3881300 924.099 56.6551 105.459 12.0797 1181.61 -98.851 -89.0738 -21.138 -992.403 PRESSAVG: 3881300 730.676 -27.3594 130.933 -27.3594 514.953 -53.2754 144.815 -52.9591 -1175.05 GPRESSAVG: 3881300 728.423 -21.6427 125.254 -31.2141 522.385 -47.4136 146.573 -54.2965 -1169.06 ENERGY: 3881300 6367.0429 12197.9423 5114.7810 257.3088 -113740.3862 1434.8035 4.8470 0.0000 35031.3572 -53332.3035 306.9230 -88363.6607 -53145.0356 308.6848 -11860.8102 371.1023 455471.8827 23.5276 27.2493 SMD 3881400 -7.70069 -7.15973 -33.5716 -0 -0 47.1007 PRESSURE: 3881400 -11463.9 326.908 -214.224 326.908 -11338.5 -161.88 -192.7 -165.496 -14089.2 GPRESSURE: 3881400 908.221 257.714 -121.528 247.148 564.227 -37.367 -182.25 -12.3809 -1535.15 PRESSAVG: 3881400 905.046 -5.02232 108.913 -5.02232 476.064 -22.3811 126.129 -24.871 -1370.29 GPRESSAVG: 3881400 899.502 -7.43222 115.169 -3.29675 477.585 -21.7783 126.589 -31.7563 -1372.46 ENERGY: 3881400 6339.9278 12166.9022 5017.9374 250.4783 -113666.6335 1379.3967 4.6498 0.0000 35199.5233 -53307.8180 308.3963 -88507.3413 -53123.7131 307.6690 -12297.1786 -20.9013 455665.4091 3.6058 1.5424 SMD 3881500 -7.59743 -7.09478 -33.5566 -0 -0 41.5368 PRESSURE: 3881500 -10924.3 -178.441 317.497 -178.441 -11514.8 118.459 336.56 108.896 -13302 GPRESSURE: 3881500 1355.74 -169.717 147.849 -188.59 760.505 105.14 232.072 86.2636 -852.493 PRESSAVG: 3881500 875.002 -100.619 76.2663 -100.619 483.192 -36.4857 97.2628 -41.8736 -1359.9 GPRESSAVG: 3881500 879.289 -94.6457 79.7563 -102.4 475.805 -34.0391 88.0323 -38.7597 -1357.54 ENERGY: 3881500 6282.7775 12258.5448 5051.0208 257.7288 -113787.3492 1372.9204 4.3298 0.0000 35256.3920 -53303.6350 308.8946 -88560.0270 -53116.0198 308.9270 -11913.7138 421.2501 455838.4453 -0.5676 -0.8138 SMD 3881600 -6.70051 -6.89787 -33.01 0 0 -148.678 PRESSURE: 3881600 -11622 -203.794 99.612 -203.794 -11931 15.5758 107.175 12.1822 -13515.5 GPRESSURE: 3881600 652.043 -77.8112 196.186 -165.702 324.171 93.3049 128.727 -200.252 -1052.32 PRESSAVG: 3881600 832.092 -106.605 203.547 -106.605 442.69 89.8131 216.376 84.7995 -1298.27 GPRESSAVG: 3881600 826.359 -115.066 198.321 -101.134 453.742 91.51 210.849 88.6134 -1313.81 ENERGY: 3881600 6367.8377 12180.6056 5067.4374 237.0096 -113530.5011 1262.2151 2.1870 0.0000 35094.3206 -53318.8881 307.4746 -88413.2087 -53132.0828 308.1325 -12356.1730 -25.3674 456028.2605 -7.8303 -11.2362 SMD 3881700 -6.58259 -7.04283 -33.1021 0 0 -117.028 PRESSURE: 3881700 -11887.1 246.731 340.616 246.731 -11197.3 -11.709 345.691 -18.9844 -13522.8 GPRESSURE: 3881700 496.482 208.104 276.719 -79.6498 758.753 221.406 394.685 3.68496 -1270.95 PRESSAVG: 3881700 656.534 -29.1161 170.088 -29.1161 413.308 23.4191 175.162 14.4675 -1110.28 GPRESSAVG: 3881700 662.653 -17.2113 171.97 -30.3088 403.454 12.2687 183.281 17.1365 -1108.1 ENERGY: 3881700 6339.4876 12205.3675 5022.2022 232.6769 -113444.4653 1271.3860 2.1781 0.0000 35114.2092 -53256.9578 307.6489 -88371.1670 -53071.3283 308.0102 -12202.4045 -5.2375 456951.3089 -13.4804 -13.9965 SMD 3881800 -6.47723 -7.36076 -33.9601 -0 -0 180.677 PRESSURE: 3881800 -10843.4 -124.946 262.247 -124.946 -11204.1 -42.7964 274.06 -64.1571 -13532.4 GPRESSURE: 3881800 1236.54 -170.097 326.004 -107.144 764.945 87.3202 246.993 -67.2553 -1181.04 PRESSAVG: 3881800 602.764 -114.895 149.428 -114.895 570.434 -6.68927 158.54 -20.9519 -1151.08 GPRESSAVG: 3881800 609.124 -119.268 154.005 -121.559 573.37 2.43282 167.113 -29.4211 -1145.84 ENERGY: 3881800 6326.4989 12277.4916 5061.0856 250.4014 -113686.3137 1381.4373 3.1141 0.0000 35133.1732 -53253.1116 307.8150 -88386.2848 -53066.7680 308.3517 -11859.9626 273.4803 455484.6782 7.3741 12.2190 SMD 3881900 -6.53953 -7.51346 -33.9989 -0 -0 193.808 PRESSURE: 3881900 -11419.1 -766.276 156.653 -766.276 -11777.6 -227.652 171.964 -236.915 -13481.2 GPRESSURE: 3881900 744.761 -399.336 126.088 -415.247 360.768 -293.93 24.8447 -278.173 -1283.75 PRESSAVG: 3881900 715.395 -137.284 98.9109 -137.284 504.786 0.00509316 112.535 -18.3678 -1169.64 GPRESSAVG: 3881900 703.236 -148.437 95.4684 -126.495 510.219 -4.60969 108.892 -17.5752 -1169.99 ENERGY: 3881900 6368.9376 12254.7231 5049.6203 253.9962 -113397.0033 1198.2823 3.5154 0.0000 34974.2152 -53293.7132 306.4223 -88267.9284 -53116.2616 308.3188 -12225.9750 -59.4080 456182.9493 16.8459 14.4897 SMD 3882000 -6.57652 -7.31428 -33.3501 0 0 -31.9317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3882000 -11136.2 -353.327 463.649 -353.327 -11454.4 32.8708 472.634 25.574 -13075.1 GPRESSURE: 3882000 751.066 -65.1907 395.798 -276.22 869.979 -54.2654 227.11 28.6623 -904.572 PRESSAVG: 3882000 689.776 -184.169 132.325 -184.169 453.404 -60.553 146.033 -66.5638 -1221.7 GPRESSAVG: 3882000 700.041 -165.992 130.579 -190.33 448.461 -69.4333 143.144 -55.9235 -1228.21 TIMING: 3882000 CPU: 2676.51, 0.0235532/step Wall: 2676.51, 0.0235532/step, 0.772023 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3882000 6348.4102 12196.0245 5006.1658 224.7772 -113813.5514 1450.8666 2.1687 0.0000 35338.1589 -53246.9794 309.6110 -88585.1383 -53063.8475 309.4363 -11888.5634 238.8247 455125.7534 -26.1722 -26.5705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3882000 WRITING COORDINATES TO DCD FILE AT STEP 3882000 WRITING COORDINATES TO RESTART FILE AT STEP 3882000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3882000 FINISHED WRITING RESTART VELOCITIES SMD 3882100 -6.48135 -7.35624 -33.1924 0 0 -87.0618 PRESSURE: 3882100 -10955 -278.757 180.075 -278.757 -11317.6 -277.259 187.942 -274.69 -12998.7 GPRESSURE: 3882100 861.526 -150.429 138.596 -201.775 760.769 -170.548 126.869 -30.4776 -918.077 PRESSAVG: 3882100 648.834 -143.241 188.119 -143.241 400.078 -50.1845 195.788 -52.914 -1021.96 GPRESSAVG: 3882100 645.052 -146.044 190.541 -145.763 395.552 -35.5737 202.591 -54.5573 -1013.97 ENERGY: 3882100 6313.5899 12150.7621 4996.3926 254.0616 -113530.0413 1258.7939 2.6151 0.0000 35280.4145 -53273.4116 309.1050 -88553.8261 -53086.6880 309.4547 -11757.1117 234.7394 455138.5296 8.9843 8.8784 SMD 3882200 -6.77956 -7.57689 -33.313 0 0 -45.498 PRESSURE: 3882200 -11701.8 -402.952 62.3379 -402.952 -12562.5 1.18208 71.1371 -4.32286 -13035.7 GPRESSURE: 3882200 466.278 -288.654 58.8818 43.335 -133.729 111.845 156.549 65.6981 -1062.63 PRESSAVG: 3882200 697.694 -170.878 173.61 -170.878 248.295 33.1403 180.643 31.5881 -1005.78 GPRESSAVG: 3882200 691.344 -176.037 168.338 -170.153 253.143 30.5069 178.486 17.6095 -1009.67 ENERGY: 3882200 6298.0572 12172.4521 5041.0380 267.1206 -113405.0785 1106.6964 4.3686 0.0000 35195.7651 -53319.5805 308.3634 -88515.3456 -53130.4734 308.1115 -12433.3513 -243.3595 455562.7489 -19.9299 -21.7268 SMD 3882300 -6.76882 -7.20137 -33.4258 0 0 -6.67964 PRESSURE: 3882300 -11437.2 -121.848 -83.0678 -121.848 -11562.3 16.5415 -75.2776 5.97766 -13096.3 GPRESSURE: 3882300 741.962 -16.0422 47.7232 -73.0632 598.986 165.401 -6.1475 -111.928 -876.375 PRESSAVG: 3882300 688.253 -118.181 167.662 -118.181 440.646 -85.4491 175.509 -93.5218 -1118.05 GPRESSAVG: 3882300 689.653 -121.929 174.436 -111.862 434.651 -88.8679 174.373 -87.6216 -1106.54 ENERGY: 3882300 6439.3333 12160.4381 5023.7821 262.5249 -113477.5649 1262.9449 3.2097 0.0000 35024.8893 -53300.4425 306.8663 -88325.3318 -53122.8289 307.8952 -12031.9315 154.8577 455577.9613 3.6157 5.9212 SMD 3882400 -6.92027 -7.06586 -33.4596 -0 -0 4.7309 PRESSURE: 3882400 -11128.4 -315.976 -317.125 -315.976 -11605.5 232.541 -305.452 219.775 -13471.4 GPRESSURE: 3882400 828.661 65.7695 -258.798 -235.12 613.14 193.799 -240.405 252.675 -1123.21 PRESSAVG: 3882400 651.094 -124.535 84.5472 -124.535 392.716 7.85651 95.5791 -4.25329 -1046.97 GPRESSAVG: 3882400 657.496 -126.561 85.483 -126.626 396.674 8.81732 79.9924 -7.61688 -1042.3 ENERGY: 3882400 6372.3729 12200.2020 4994.6004 255.7288 -113632.7933 1242.4928 2.9279 0.0000 35302.7928 -53261.6757 309.3011 -88564.4685 -53073.1415 309.1503 -12068.4036 106.1966 455630.2676 -1.0536 3.9583 SMD 3882500 -7.20988 -6.89609 -33.5926 -0 -0 50.5946 PRESSURE: 3882500 -11694.8 -143.32 -268.311 -143.32 -11273.3 10.2656 -255.8 -16.9691 -13202.9 GPRESSURE: 3882500 544.55 -106.52 38.7864 -71.4022 649.018 75.5227 -79.0937 -45.3802 -957.191 PRESSAVG: 3882500 699.989 -139.939 71.8322 -139.939 506.164 -35.8957 83.8856 -54.6019 -1312.82 GPRESSAVG: 3882500 701.294 -139.514 72.0482 -130.408 503.425 -51.1436 90.4084 -45.9313 -1315.77 ENERGY: 3882500 6257.8683 12233.9718 5024.7822 256.1832 -113619.6715 1360.2202 3.8098 0.0000 35185.0974 -53297.7386 308.2699 -88482.8360 -53110.0236 308.3734 -12057.0117 78.7923 456167.6284 -35.5543 -37.0162 SMD 3882600 -6.67489 -6.85327 -33.1511 0 0 -103.146 PRESSURE: 3882600 -11311.3 -211.068 -136.743 -211.068 -12445.7 221.549 -118.837 203.878 -13772.8 GPRESSURE: 3882600 694.201 -85.6475 -93.35 -268.699 -37.9829 352.522 -68.6259 157.522 -1574.01 PRESSAVG: 3882600 799.796 -133.319 -4.91582 -133.319 383.847 -91.938 11.0187 -114.014 -1144.76 GPRESSAVG: 3882600 796.138 -121.364 -13.8877 -151.483 383.279 -72.0084 21.4037 -114.776 -1149.56 ENERGY: 3882600 6306.6134 12164.8829 5046.3074 225.9800 -113215.3807 894.7177 4.0241 0.0000 35270.3258 -53302.5294 309.0167 -88572.8552 -53111.5907 308.8063 -12509.9545 -305.9290 456594.5276 12.9611 9.9538 SMD 3882700 -6.64778 -6.85218 -33.1134 0 0 -116.597 PRESSURE: 3882700 -12086.4 -243.556 384.195 -243.556 -12080.6 -99.4485 399.969 -104.439 -13996.3 GPRESSURE: 3882700 202.082 -282.713 348.221 -155.569 225.274 -51.6954 334.041 -126.341 -1631.37 PRESSAVG: 3882700 861.983 -162.299 162.254 -162.299 346.448 59.7094 180.246 50.8944 -1141.97 GPRESSAVG: 3882700 854.796 -164.395 170.131 -161.558 348.337 56.0254 167.525 45.6615 -1136.72 ENERGY: 3882700 6291.2634 12226.7496 5036.0052 250.3066 -113578.5109 1233.3696 3.5225 0.0000 35203.7821 -53333.5119 308.4336 -88537.2940 -53148.7260 308.6924 -12721.0693 -401.3370 457229.4622 22.1530 22.1364 SMD 3882800 -6.48724 -6.56406 -33.3859 0 0 -22.2737 PRESSURE: 3882800 -11376.8 73.3868 199.318 73.3868 -12210.3 135.87 212.559 129.795 -12725 GPRESSURE: 3882800 654.669 32.2099 133.056 95.2817 259.691 -4.76206 244.624 -37.0552 -793.985 PRESSAVG: 3882800 840.746 -26.9026 68.4065 -26.9026 328.557 -46.5642 82.3649 -52.3447 -1178.31 GPRESSAVG: 3882800 838.184 -27.3574 67.4419 -22.5543 327.231 -49.8312 88.111 -58.7992 -1188.72 ENERGY: 3882800 6313.6087 12217.8373 4985.0629 273.0800 -113509.0457 1047.7885 2.9246 0.0000 35212.5847 -53456.1590 308.5108 -88668.7438 -53277.1921 307.7216 -12104.0257 40.1249 456310.2333 -3.0020 -7.7692 SMD 3882900 -6.44618 -6.44406 -33.4461 0 0 -1.70917 PRESSURE: 3882900 -10565.1 -213.94 353.272 -213.94 -11546.2 -7.05759 367.18 -16.7008 -12821.7 GPRESSURE: 3882900 1552.23 -145.919 340.827 -82.4559 678.011 -98.4573 239.831 -219.258 -739.826 PRESSAVG: 3882900 838.581 -107.212 56.9422 -107.212 174.875 43.149 71.7869 37.1696 -1009.1 GPRESSAVG: 3882900 845.559 -114.283 52.6197 -100.097 173.643 41.7916 72.0078 45.2933 -1014.78 ENERGY: 3882900 6266.6804 12182.6610 5021.0532 236.2498 -113430.1682 1319.9193 4.5258 0.0000 34938.1370 -53460.9419 306.1062 -88399.0789 -53279.0212 307.2277 -11644.3067 496.8055 455549.9712 1.4517 1.4731 SMD 3883000 -5.97714 -6.63774 -33.5767 -0 -0 43.3234 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3883000 -11185.5 -196.97 355.56 -196.97 -12243.6 21.7434 370.369 9.1585 -13435.3 GPRESSURE: 3883000 799.123 -147.36 102.29 -254.936 -34.16 -37.1611 39.5912 -38.7494 -1537.95 PRESSAVG: 3883000 935.509 -11.9747 178.516 -11.9747 134.743 -89.7682 192.673 -98.8444 -1150.31 GPRESSAVG: 3883000 937.719 -3.50342 181.463 -19.2611 142.493 -87.5127 193.1 -86.661 -1141.36 TIMING: 3883000 CPU: 2700.04, 0.0235316/step Wall: 2700.04, 0.0235316/step, 0.764776 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3883000 6190.0591 12214.6088 5028.0219 259.3417 -113131.9021 951.0038 4.1912 0.0000 34989.1787 -53495.4968 306.5534 -88484.6755 -53314.0232 307.1184 -12288.1377 -257.6609 456032.8572 -26.6852 -20.3829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3883000 WRITING COORDINATES TO DCD FILE AT STEP 3883000 WRITING COORDINATES TO RESTART FILE AT STEP 3883000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3883000 FINISHED WRITING RESTART VELOCITIES SMD 3883100 -5.54401 -6.96689 -33.1382 0 0 -109.373 PRESSURE: 3883100 -11483.2 202.145 159.771 202.145 -11941.6 -538.26 172.478 -554.678 -13348.6 GPRESSURE: 3883100 914.933 -110.942 -89.0581 99.8771 355.319 -170.954 202.691 -350.078 -1144.5 PRESSAVG: 3883100 841.569 55.8795 97.874 55.8795 297.881 -12.2704 111.419 -27.8314 -1089.04 GPRESSAVG: 3883100 846.389 49.1472 101.339 48.8958 297.801 -6.54777 111.398 -31.2935 -1085.58 ENERGY: 3883100 6323.8601 12148.0328 5034.7170 251.0598 -113498.5391 1188.1238 3.4968 0.0000 35114.2593 -53434.9896 307.6493 -88549.2489 -53251.1643 306.9591 -12257.7658 41.9188 455438.5335 16.8036 19.5376 SMD 3883200 -5.59913 -7.14808 -33.1296 0 0 -112.701 PRESSURE: 3883200 -11595.9 -348.379 156.878 -348.379 -12358.6 -568.003 169.996 -583.246 -13273.2 GPRESSURE: 3883200 760.907 -318.721 133.139 -294.35 329.428 -291.309 112.12 -190.509 -1223.78 PRESSAVG: 3883200 803.179 -13.5093 123.489 -13.5093 266.529 -177.791 136.316 -191.532 -1097.63 GPRESSAVG: 3883200 798.798 -10.8727 120.77 -1.62476 269.255 -185.889 142.399 -199.55 -1099.61 ENERGY: 3883200 6286.8476 12246.3254 5024.8406 245.9093 -113561.4255 1226.5091 4.3199 0.0000 35121.3805 -53405.2933 307.7117 -88526.6738 -53212.8147 307.4981 -12409.2536 -44.4833 454081.1948 -9.3075 -10.5206 SMD 3883300 -5.66419 -6.61949 -33.5975 -0 -0 49.4912 PRESSURE: 3883300 -11153 332.024 206.716 332.024 -11729.5 -262.566 229.229 -267.52 -13070.2 GPRESSURE: 3883300 1398.26 493.74 338.613 276.371 652.694 -42.4016 25.8131 40.511 -749.049 PRESSAVG: 3883300 803.024 41.7815 174.296 41.7815 304.782 -19.4497 191.016 -30.8912 -1174.45 GPRESSAVG: 3883300 803.108 34.4986 171.095 35.9315 293.541 -19.3232 180.164 -22.9545 -1173.18 ENERGY: 3883300 6316.2954 12307.5105 5042.6388 224.9949 -113617.4478 1324.4623 3.7416 0.0000 35121.9386 -53275.8658 307.7166 -88397.8044 -53091.2766 308.1502 -11984.2397 433.9682 454434.4545 -22.2151 -25.5098 SMD 3883400 -5.84581 -6.30284 -33.895 -0 -0 152.523 PRESSURE: 3883400 -11722.6 22.1669 -86.0484 22.1669 -12523.6 -326.065 -62.3062 -323.6 -13268.1 GPRESSURE: 3883400 680.78 -154.145 114.943 -200.916 118.962 -138.472 149.691 -145.39 -1121.11 PRESSAVG: 3883400 850.518 48.9935 83.4305 48.9935 336.962 -172.428 105.231 -174.139 -1090.74 GPRESSAVG: 3883400 855.321 55.0388 83.2267 39.2749 338.18 -166.534 107.115 -175.333 -1106.01 ENERGY: 3883400 6381.3707 12219.0121 5006.2233 248.7664 -113649.8604 1263.0110 4.1360 0.0000 35251.3435 -53275.9972 308.8503 -88527.3408 -53095.3757 308.8838 -12504.7508 -107.1215 454814.4260 32.2464 29.1651 SMD 3883500 -5.87521 -6.21727 -33.6378 -0 -0 62.8173 PRESSURE: 3883500 -11324.2 150.356 364.026 150.356 -12658.9 -47.5383 376.483 -48.8596 -13555.3 GPRESSURE: 3883500 1071.07 -81.2188 256.427 -127.132 -148.218 -82.2685 283.936 -72.0556 -1447.27 PRESSAVG: 3883500 803.859 92.3241 284.842 92.3241 344.458 -67.8593 304.05 -64.4278 -1111.64 GPRESSAVG: 3883500 793.129 82.8436 290.142 91.5634 346.928 -79.0626 304.025 -70.0652 -1107.68 ENERGY: 3883500 6337.2782 12323.9578 5016.7892 231.7975 -113473.1130 1174.4200 3.8212 0.0000 35031.9087 -53353.1404 306.9278 -88385.0491 -53168.5384 308.7114 -12512.7961 -174.8051 454909.9845 12.2247 10.7924 SMD 3883600 -5.93958 -6.22747 -33.4629 -0 -0 1.69486 PRESSURE: 3883600 -11268.9 -75.8964 109.815 -75.8964 -11669.1 132.633 122.767 128.331 -12724.6 GPRESSURE: 3883600 1194.13 -152.279 -35.1024 -335.466 570.328 45.8277 69.6143 115.503 -879.778 PRESSAVG: 3883600 829.517 62.0367 172.256 62.0367 318.391 -8.46683 186.518 -11.5828 -1117.46 GPRESSAVG: 3883600 833.443 71.2126 165.651 63.1333 317.681 5.63151 187.72 -21.6257 -1106.62 ENERGY: 3883600 6431.7181 12105.8063 5027.6140 233.2335 -113931.4727 1524.8874 1.8297 0.0000 35364.3987 -53241.9851 309.8409 -88606.3838 -53054.7923 308.6847 -11887.5620 294.8933 455272.1760 10.1492 14.8333 SMD 3883700 -6.19892 -5.97412 -33.5811 -0 -0 42.4039 PRESSURE: 3883700 -11851.6 161.006 622.158 161.006 -12331.3 1.30723 640.152 -3.49549 -12832.9 GPRESSURE: 3883700 375.582 -89.6909 355.182 27.8124 -21.9342 68.041 369.555 122.251 -1144.09 PRESSAVG: 3883700 764.597 -91.9001 159.743 -91.9001 303.322 -113.941 174.086 -119.99 -1059.18 GPRESSAVG: 3883700 765.768 -92.6865 164.201 -68.9966 304.751 -114.629 176.384 -98.5005 -1067.22 ENERGY: 3883700 6369.1056 12148.2236 5036.7113 237.6525 -113638.3181 1261.3798 1.8570 0.0000 35301.8966 -53281.4918 309.2933 -88583.3884 -53092.5217 309.5520 -12338.5764 -263.4818 455213.3241 2.9124 1.1001 SMD 3883800 -6.24398 -6.02942 -34.3505 -0 -0 309.352 PRESSURE: 3883800 -11268.8 19.2337 602.054 19.2337 -12234.7 -208.054 622.128 -208.486 -13336.4 GPRESSURE: 3883800 798.163 -209.774 359.135 -2.59122 223.512 52.871 376.626 -63.4224 -1283.98 PRESSAVG: 3883800 762.709 19.0751 232.488 19.0751 253.081 -29.6845 251.311 -31.8525 -928.848 GPRESSAVG: 3883800 763.66 23.5114 230.616 -4.97587 254.536 -32.7957 248.554 -35.9033 -929.313 ENERGY: 3883800 6314.2560 12224.1549 5069.6621 261.0974 -113499.0862 1157.7072 2.6562 0.0000 35203.0197 -53266.5326 308.4270 -88469.5523 -53075.6080 308.5718 -12279.9590 -87.4360 455598.2336 28.9806 29.6275 SMD 3883900 -6.18145 -6.05959 -33.9969 -0 -0 186.175 PRESSURE: 3883900 -11231.2 -139.862 147.241 -139.862 -11744.2 89.6211 163.705 97.9448 -12705.4 GPRESSURE: 3883900 993.414 -49.3711 117.498 -20.6576 707.165 135.281 279.459 393.373 -474.52 PRESSAVG: 3883900 853.265 21.3286 104.804 21.3286 246.183 64.5465 120.866 67.9818 -1175.38 GPRESSAVG: 3883900 865.279 11.4733 115.841 36.0594 248.598 57.739 121.315 65.6841 -1172.72 ENERGY: 3883900 6291.9759 12095.0669 5072.2724 244.1632 -113821.8620 1533.8271 3.0738 0.0000 35332.8070 -53248.6755 309.5641 -88581.4826 -53056.0469 308.8676 -11893.6179 408.6862 454569.9790 -25.3096 -19.6155 SMD 3884000 -5.4027 -6.54656 -33.4333 0 0 -9.96914 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3884000 -11413.2 -129.687 217.54 -129.687 -12414.4 -561.482 221.232 -560.167 -13271.5 GPRESSURE: 3884000 641.954 -53.7029 110.581 -27.5756 -24.6938 -440.843 211.516 -274.847 -1545.72 PRESSAVG: 3884000 892.917 53.5141 177.729 53.5141 327.678 45.3473 190.127 51.3504 -1192.08 GPRESSAVG: 3884000 887.422 54.9978 166.609 53.6297 327.687 42.5337 184.737 52.9251 -1200.34 TIMING: 3884000 CPU: 2723.46, 0.0234247/step Wall: 2723.46, 0.0234247/step, 0.754794 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3884000 6450.4444 12232.1550 5006.8148 241.7023 -113924.2292 1374.1395 3.2574 0.0000 35310.3587 -53305.3572 309.3674 -88615.7159 -53118.8780 308.7906 -12366.3552 -309.4881 454271.8846 9.5041 4.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3884000 WRITING COORDINATES TO DCD FILE AT STEP 3884000 WRITING COORDINATES TO RESTART FILE AT STEP 3884000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3884000 FINISHED WRITING RESTART VELOCITIES SMD 3884100 -5.26251 -7.04967 -33.5583 -0 -0 33.1241 PRESSURE: 3884100 -10690.5 122.202 159.653 122.202 -12057.9 -442.752 166.093 -450.311 -12620.3 GPRESSURE: 3884100 1445.59 119.269 32.4713 65.3905 302.203 -111.052 72.6841 -262.836 -638.178 PRESSAVG: 3884100 892.59 38.3654 140.422 38.3654 248.956 -55.4037 144.323 -55.7784 -1056.92 GPRESSAVG: 3884100 889.371 37.1168 133.906 39.132 253.111 -50.4633 151.115 -62.5077 -1049.95 ENERGY: 3884100 6277.6128 12243.5762 4992.4267 239.5368 -113710.9858 1348.7646 4.2166 0.0000 35375.9101 -53228.9420 309.9417 -88604.8521 -53040.9525 309.0690 -11789.5658 369.8728 454252.0412 28.2080 30.8444 SMD 3884200 -5.2235 -6.61532 -33.7751 -0 -0 108.083 PRESSURE: 3884200 -11086.1 405.851 323.47 405.851 -11478.4 -544.973 335.041 -549.778 -13218.6 GPRESSURE: 3884200 948.968 179.008 218.967 187.567 547.64 -254.778 138.425 -468.416 -1209.63 PRESSAVG: 3884200 808.939 104.585 138.429 104.585 302.823 -127.945 148.501 -136.411 -1145.16 GPRESSAVG: 3884200 811.754 103.786 158.7 92.7377 297.296 -124.694 144.612 -138.684 -1143.19 ENERGY: 3884200 6400.8711 12189.2837 4999.0241 242.5481 -113308.8754 1047.6268 2.6013 0.0000 35326.8772 -53100.0431 309.5121 -88426.9203 -52919.5393 309.3827 -11927.7343 95.6611 454341.2967 -11.1320 -11.3797 LDB: ============= START OF LOAD BALANCING ============== 2736.4 LDB: ============== END OF LOAD BALANCING =============== 2736.4 SMD 3884300 -5.2756 -6.16455 -33.12 0 0 -119.853 PRESSURE: 3884300 -11403.4 201.582 306.887 201.582 -12130.2 -248.204 321.037 -249.326 -13218.8 GPRESSURE: 3884300 796.244 -40.9462 187.408 59.2375 331.098 -376.468 214.369 -188.036 -977.256 PRESSAVG: 3884300 863.265 -18.6812 98.1888 -18.6812 352.9 -70.6536 112.451 -69.5793 -1146.65 GPRESSAVG: 3884300 861.144 -18.9239 82.9039 -5.85467 346.029 -69.1486 118.166 -68.8321 -1142.19 ENERGY: 3884300 6400.6514 12327.5656 4988.1648 240.0211 -113743.7637 1363.9351 3.1750 0.0000 35256.3548 -53163.8959 308.8943 -88420.2507 -52983.0371 309.3942 -12250.8014 50.0287 454084.1135 23.1702 21.6613 LDB: ============= START OF LOAD BALANCING ============== 2738.75 LDB: TIME 2738.76 LOAD: AVG 1.6183 MAX 1.67029 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33114 LDB: TIME 2738.76 LOAD: AVG 1.6183 MAX 1.67029 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33114 LDB: ============== END OF LOAD BALANCING =============== 2738.76 SMD 3884400 -5.43488 -6.11111 -33.3753 0 0 -31.5158 PRESSURE: 3884400 -11168.4 234.959 -114.984 234.959 -12336.9 -12.4465 -110.972 -17.5922 -13895.2 GPRESSURE: 3884400 829.426 155.994 21.9475 39.715 319.944 29.5775 -29.1039 -85.7935 -1374.72 PRESSAVG: 3884400 806.724 25.2726 40.0242 25.2726 230.072 -23.0488 37.9146 -29.3302 -1065.71 GPRESSAVG: 3884400 808.264 35.1943 49.1038 12.3121 239.394 -21.9137 42.3369 -24.9962 -1066.34 ENERGY: 3884400 6522.9276 12180.1520 4994.5122 244.7347 -113833.9150 1449.6584 2.9643 0.0000 35279.1771 -53159.7887 309.0942 -88438.9659 -52979.3312 310.4356 -12466.8312 -75.1159 455791.1309 -9.6380 -6.2280 SMD 3884500 -5.89384 -6.67395 -33.5754 -0 -0 37.6468 PRESSURE: 3884500 -10912.1 70.9583 -469.523 70.9583 -12589.3 -524.86 -459.426 -528.708 -12811.7 GPRESSURE: 3884500 683.99 51.6289 -239.791 88.3446 7.75853 -348.005 -220.786 -292.06 -480.048 PRESSAVG: 3884500 804.924 -150.631 -51.493 -150.631 280.572 -98.0545 -43.8493 -103.873 -1119.6 GPRESSAVG: 3884500 804.827 -157.596 -44.4718 -137.759 274.98 -107.501 -44.8248 -109.985 -1124.72 ENERGY: 3884500 6354.4163 12168.5759 5017.3280 253.3450 -113633.1551 1332.9109 3.2384 0.0000 35262.4673 -53240.8732 308.9478 -88503.3405 -53059.1029 308.5028 -12104.3348 70.5670 455769.5737 -11.3690 -14.9719 SMD 3884600 -5.97048 -6.95972 -33.5283 -0 -0 20.9451 PRESSURE: 3884600 -10787 -124.155 -326.621 -124.155 -12072.5 145.618 -317.692 140.578 -13177.9 GPRESSURE: 3884600 1424.79 -176.108 -212.348 -118.272 192.286 37.2529 4.59072 60.1523 -801.044 PRESSAVG: 3884600 906.211 -46.5497 13.8383 -46.5497 162.584 60.2114 22.4525 54.7278 -1082.37 GPRESSAVG: 3884600 902.781 -34.2454 8.04231 -51.0303 162.844 61.1427 17.9508 50.1003 -1079.06 ENERGY: 3884600 6386.3926 12265.6907 5037.4094 252.5444 -113817.0139 1629.0273 2.2899 0.0000 34937.0686 -53306.5909 306.0969 -88243.6595 -53126.1881 308.7648 -12012.4864 272.0108 455176.4410 -4.5247 -4.4770 SMD 3884700 -5.74637 -6.81921 -32.9732 0 0 -172.233 PRESSURE: 3884700 -11765.2 -126.513 84.9722 -126.513 -11783.8 -160.532 92.5689 -166.676 -12911.2 GPRESSURE: 3884700 760.715 -225.292 -93.4685 -78.6484 469.405 -119.455 97.5177 -149.233 -982.955 PRESSAVG: 3884700 881.004 -19.689 23.8486 -19.689 188.367 65.1403 33.4125 58.6817 -1136.96 GPRESSAVG: 3884700 881.489 -21.8167 13.6808 -13.3056 197.601 65.9089 35.8933 64.4864 -1135.37 ENERGY: 3884700 6337.1483 12170.9164 5065.4503 249.0099 -113297.7837 1121.7388 3.2520 0.0000 35077.5724 -53272.6954 307.3279 -88350.2678 -53089.8804 308.5133 -12153.3988 82.3883 456178.9642 -22.5304 -18.7607 SMD 3884800 -4.92299 -6.7551 -32.9871 0 0 -167.753 PRESSURE: 3884800 -11438.7 268.554 -127.007 268.554 -11874.4 -68.5564 -161.948 -96.0092 -13325 GPRESSURE: 3884800 846.921 235.593 84.6617 50.5682 613.298 5.65953 51.2868 -33.4288 -1191.34 PRESSAVG: 3884800 685.293 -44.2248 95.1726 -44.2248 267.828 -15.9145 90.8435 -31.0754 -989.471 GPRESSAVG: 3884800 687.746 -52.5592 91.7349 -49.8355 260.307 -8.82784 87.9587 -37.3597 -994.373 ENERGY: 3884800 6472.2124 12255.8687 5041.6313 236.6589 -113873.9901 1547.6309 3.5173 0.0000 34986.6222 -53329.8483 306.5310 -88316.4705 -53152.4738 308.3849 -12212.7093 89.6265 455661.2459 -12.1168 -15.4403 SMD 3884900 -5.44995 -6.68973 -33.1725 0 0 -103.706 PRESSURE: 3884900 -11272 -245.479 76.4175 -245.479 -12443.7 -1.34373 85.2702 -11.0658 -12943.2 GPRESSURE: 3884900 796.36 -119.153 152.119 -346.047 104.041 29.1327 264.494 94.6726 -1001.84 PRESSAVG: 3884900 817.244 -6.44582 72.6058 -6.44582 192.123 -9.81446 76.7797 -25.8698 -931.891 GPRESSAVG: 3884900 805.573 7.2017 78.6367 -12.0824 207.344 -7.55088 73.8658 -30.0553 -935.464 ENERGY: 3884900 6408.0817 12259.5326 4983.4577 240.4032 -113384.1234 1181.0182 4.0099 0.0000 35016.6237 -53290.9963 306.7939 -88307.6200 -53108.8968 308.1886 -12219.6613 -33.8142 457224.2239 25.8252 25.8175 SMD 3885000 -5.07885 -6.91069 -33.0588 0 0 -143.547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3885000 -11484.6 3.81232 255.475 3.81232 -11900.5 211.095 263.937 194.95 -12916.5 GPRESSURE: 3885000 712.304 29.6383 241.428 -171.89 407.323 83.9876 244.19 25.9989 -1171.9 PRESSAVG: 3885000 692.626 75.347 66.0553 75.347 204.4 66.9816 76.5177 51.2651 -937.911 GPRESSAVG: 3885000 703.238 69.0541 78.4237 91.9082 187.418 61.6898 75.9883 49.5899 -936.368 TIMING: 3885000 CPU: 2746.99, 0.0235324/step Wall: 2746.99, 0.0235324/step, 0.751731 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3885000 6344.5111 12235.4496 5025.0006 250.2279 -113558.2728 1298.4004 4.3937 0.0000 35193.5416 -53206.7478 308.3439 -88400.2895 -53025.0394 308.2180 -12100.5238 -17.4237 458292.6327 -13.6281 -15.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING COORDINATES TO DCD FILE AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES SMD 3885100 -5.18758 -6.33928 -33.2249 0 0 -86.1845 PRESSURE: 3885100 -11486.7 -7.4547 -13.9014 -7.4547 -12520.5 314.997 -9.85686 305.806 -13179.7 GPRESSURE: 3885100 823.345 24.2641 50.5096 -73.8984 -26.059 38.6656 -21.7414 -86.8098 -1222.46 PRESSAVG: 3885100 722.74 -32.9828 117.679 -32.9828 228.455 27.5626 121.886 14.6172 -951.152 GPRESSAVG: 3885100 724.008 -38.2738 111.735 -44.8487 223.325 30.2592 115.904 22.7566 -944.759 ENERGY: 3885100 6323.8531 12349.8453 5059.5114 257.8932 -113757.4470 1317.9057 4.9356 0.0000 35309.4327 -53134.0698 309.3593 -88443.5025 -52939.5250 308.7863 -12395.6482 -141.7252 457219.1270 0.0141 0.8582 SMD 3885200 -4.96475 -6.92329 -33.7893 -0 -0 109.543 PRESSURE: 3885200 -11243.3 -491.692 -35.0775 -491.692 -12107.8 264.36 -21.7811 256.951 -12617.3 GPRESSURE: 3885200 697.336 -143.806 -19.8698 -122.76 361.133 251.748 -45.6537 155.536 -586.258 PRESSAVG: 3885200 780.529 -103.365 37.7065 -103.365 194.256 70.2116 32.7526 55.4034 -930.388 GPRESSAVG: 3885200 779.601 -92.405 22.6189 -111.858 200.25 71.7371 41.254 62.9006 -931.564 ENERGY: 3885200 6313.8417 12181.3280 5084.7916 255.2116 -113513.4848 1242.2218 5.2804 0.0000 35174.9054 -53255.9043 308.1806 -88430.8097 -53072.1772 308.6811 -11989.4869 157.4037 456230.5236 14.7992 16.0956 SMD 3885300 -5.08378 -7.09975 -33.8649 -0 -0 135.455 PRESSURE: 3885300 -11165.9 -125.615 101.54 -125.615 -11682.3 -134.134 111.483 -142.256 -13199.9 GPRESSURE: 3885300 1092.59 37.1997 61.6215 -48.6484 581.143 -99.5452 250.325 159.023 -921.461 PRESSAVG: 3885300 687.778 -57.0358 40.7692 -57.0358 327.04 40.4534 52.8701 33.4739 -1013.09 GPRESSAVG: 3885300 688.123 -68.2578 45.6352 -48.9575 324.811 37.9597 49.8941 33.3654 -1009.44 ENERGY: 3885300 6329.1039 12258.8833 5022.0898 265.0466 -113805.5454 1393.5708 4.7874 0.0000 35237.9896 -53294.0740 308.7333 -88532.0636 -53109.2533 308.8150 -12016.0374 250.7569 455874.5799 0.5745 1.1661 SMD 3885400 -5.14581 -6.93247 -33.6547 -0 -0 62.0662 PRESSURE: 3885400 -11931.2 -135.428 693.68 -135.428 -12072.1 43.0661 697.363 28.699 -13198.7 GPRESSURE: 3885400 490.056 -228.376 495.381 -127.912 34.7072 76.9585 484.959 -20.3572 -1220.98 PRESSAVG: 3885400 816.11 -38.9338 232.255 -38.9338 309.745 22.5656 237.73 7.78357 -1132.7 GPRESSAVG: 3885400 819.406 -42.9534 231.429 -39.2875 307.392 5.92133 236.592 10.3478 -1133.35 ENERGY: 3885400 6384.9606 12244.2797 5073.3134 240.4815 -113460.8933 1159.7952 3.9989 0.0000 34959.2126 -53394.8515 306.2909 -88354.0641 -53211.6730 307.9924 -12400.6518 -232.0716 456033.9533 -2.2818 -2.1828 SMD 3885500 -5.15655 -7.46833 -33.204 0 0 -94.8472 PRESSURE: 3885500 -11449.4 16.5561 -186.71 16.5561 -12071.8 262.115 -182.862 252.127 -13095.8 GPRESSURE: 3885500 691.256 -79.345 -223.93 -112.148 259.846 217.768 -215.905 154.245 -661.522 PRESSAVG: 3885500 793.843 -33.3501 198.388 -33.3501 225.416 83.2002 200.873 72.0582 -919.977 GPRESSAVG: 3885500 794.119 -25.8026 202.395 -36.0508 230.93 97.1024 196.841 64.3047 -925.443 ENERGY: 3885500 6418.3997 12169.3808 5042.3914 249.1387 -113600.3100 1092.3421 2.9597 0.0000 35180.4404 -53445.2571 308.2291 -88625.6975 -53255.7129 307.7872 -12205.6796 96.5267 455030.5934 33.0938 33.2023 SMD 3885600 -5.62715 -7.76679 -33.4115 0 0 -23.1165 PRESSURE: 3885600 -11794.4 102.919 -114.811 102.919 -12618.1 -317.9 -114.441 -335.767 -13443.3 GPRESSURE: 3885600 472.987 -130.563 38.5261 42.3558 -220.836 -237.372 -63.1764 -254.237 -1183.09 PRESSAVG: 3885600 775.572 46.2298 28.5973 46.2298 253.885 -31.4006 29.492 -44.7521 -983.977 GPRESSAVG: 3885600 775.537 47.7073 37.0183 57.394 249.167 -28.0896 36.2664 -42.178 -984.865 ENERGY: 3885600 6392.0571 12134.7064 5011.4954 229.3874 -113462.9081 1100.1142 2.5077 0.0000 35154.0058 -53438.6342 307.9975 -88592.6400 -53248.3603 308.1667 -12618.6200 -310.3125 455550.1369 15.1598 13.2797 SMD 3885700 -6.10276 -8.35161 -33.4358 0 0 -15.0108 PRESSURE: 3885700 -11740.9 238.363 342.816 238.363 -12111.1 90.3814 347.764 69.6234 -13500.3 GPRESSURE: 3885700 656.587 190.656 261.955 -4.68552 253.916 183.916 182.733 120.38 -1183.34 PRESSAVG: 3885700 796.461 -32.572 64.2965 -32.572 299.131 -90.8158 66.5002 -108.244 -1126.28 GPRESSAVG: 3885700 783.862 -28.5089 59.6239 -39.1314 301.348 -91.0023 67.1188 -110.765 -1122.83 ENERGY: 3885700 6407.8781 12232.0245 5000.5246 234.9004 -113517.2322 1167.3323 4.4337 0.0000 34928.7428 -53541.3957 306.0239 -88470.1385 -53357.1751 308.1811 -12450.7400 -90.9446 456021.7216 -10.2279 -12.5391 SMD 3885800 -6.78877 -8.42896 -33.3157 0 0 -57.0866 PRESSURE: 3885800 -11659.1 179.12 -228.96 179.12 -11669.8 -516.94 -228.171 -521.018 -13672.1 GPRESSURE: 3885800 564.143 146.251 -239.158 -63.0901 403.85 -341.098 -160.478 -359.96 -1208.44 PRESSAVG: 3885800 660.204 8.89777 60.0687 8.89777 347.052 28.1606 62.7288 18.1331 -969.783 GPRESSAVG: 3885800 665.37 1.66152 57.2928 1.5311 341.931 24.7814 60.7194 17.4983 -970.822 ENERGY: 3885800 6383.9164 12162.7070 4999.5295 257.3594 -113608.9750 1259.0217 3.8258 0.0000 35002.4684 -53540.1468 306.6699 -88542.6153 -53355.2490 307.2401 -12333.6553 -80.1497 456341.2112 12.4909 12.1596 SMD 3885900 -6.88345 -8.64561 -33.75 -0 -0 93.4445 PRESSURE: 3885900 -11093.7 123.705 516.107 123.705 -11736.7 76.34 514.459 75.0357 -12932.7 GPRESSURE: 3885900 949.305 -60.2963 549.497 -9.22017 129.839 85.5372 335.681 -68.8903 -866.014 PRESSAVG: 3885900 774.127 -36.3111 86.289 -36.3111 343.357 -2.0093 86.7774 -2.34207 -1120.95 GPRESSAVG: 3885900 773.203 -27.8387 92.4575 -39.1562 348.097 -3.77374 85.0954 8.81974 -1122.28 ENERGY: 3885900 6351.2545 12092.7788 5015.4572 232.0818 -113687.7931 1423.2950 3.2100 0.0000 35028.5850 -53541.1308 306.8987 -88569.7158 -53357.9654 307.4359 -11921.0482 71.0435 456286.2711 -1.1547 -0.3268 SMD 3886000 -6.61523 -8.8272 -33.9395 -0 -0 158.946 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3886000 -11350.6 -49.5301 301.712 -49.5301 -11781.7 -199.81 305.325 -218.306 -13095.4 GPRESSURE: 3886000 736.252 -47.9649 199.841 20.6177 252.188 -354.462 8.72204 -276.532 -1098.56 PRESSAVG: 3886000 784.772 -62.9718 109.497 -62.9718 260.669 -40.0341 110.845 -50.8015 -991.779 GPRESSAVG: 3886000 784.578 -75.9574 102.55 -46.1188 265.778 -40.3373 108.346 -65.563 -991.661 TIMING: 3886000 CPU: 2770.5, 0.023509/step Wall: 2770.5, 0.023509/step, 0.744451 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3886000 6297.9703 12164.5464 5025.5408 238.3353 -113385.1688 1140.5837 4.9361 0.0000 35033.6490 -53479.6073 306.9430 -88513.2564 -53291.1367 307.0345 -12075.8989 -36.7078 456933.2062 17.8872 19.5651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3886000 WRITING COORDINATES TO DCD FILE AT STEP 3886000 WRITING COORDINATES TO RESTART FILE AT STEP 3886000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3886000 FINISHED WRITING RESTART VELOCITIES SMD 3886100 -6.33446 -8.95258 -33.4043 0 0 -27.3508 PRESSURE: 3886100 -11841.6 91.1161 33.402 91.1161 -12016.4 -158.712 36.8665 -172.098 -13485.1 GPRESSURE: 3886100 133.717 247.454 164.249 76.6119 185.64 -59.4591 200.304 -192.813 -1432.43 PRESSAVG: 3886100 742.006 -44.0403 64.4673 -44.0403 351.714 -58.2444 68.0086 -71.5419 -1071.53 GPRESSAVG: 3886100 741.86 -27.7071 64.9843 -46.0396 347.25 -55.296 69.5382 -56.4507 -1072.91 ENERGY: 3886100 6275.6573 12134.3457 5070.5086 253.7713 -113345.3120 1119.4290 4.8758 0.0000 35014.8880 -53471.8365 306.7787 -88486.7244 -53281.1874 307.7671 -12447.7109 -371.0257 457037.2597 7.3953 5.4015 SMD 3886200 -5.6881 -9.12365 -33.152 0 0 -115.34 PRESSURE: 3886200 -10642.5 32.9036 76.8529 32.9036 -11552.1 -373.888 81.5443 -377.585 -13126 GPRESSURE: 3886200 1075.85 21.2524 170.087 -132.548 715.41 -287.324 185.261 -132.792 -1000.32 PRESSAVG: 3886200 719.744 -38.3471 67.4119 -38.3471 242.999 -66.1994 70.7737 -78.7887 -1046.09 GPRESSAVG: 3886200 722.729 -45.735 72.2463 -41.1042 245.119 -54.1636 86.3859 -86.7668 -1045.98 ENERGY: 3886200 6341.6891 11997.0225 4998.6436 230.9425 -113643.9424 1550.2165 3.4866 0.0000 34979.0116 -53542.9300 306.4643 -88521.9416 -53360.2514 306.9519 -11773.5535 263.6446 456595.3167 -27.7811 -26.0422 SMD 3886300 -5.382 -9.4609 -32.9882 0 0 -172.6 PRESSURE: 3886300 -11581.5 -271.734 -126.919 -271.734 -12765.9 -261.255 -121.728 -266.529 -13884.3 GPRESSURE: 3886300 537.235 -120.573 -11.7029 -158.745 -242.878 -229.207 5.48824 -148.624 -1591.93 PRESSAVG: 3886300 827.406 -12.6585 91.9615 -12.6585 391.278 -56.0175 95.256 -58.5601 -1115.48 GPRESSAVG: 3886300 832.72 -8.87128 89.3532 -11.7284 387.734 -65.2171 84.2768 -58.9528 -1105.85 ENERGY: 3886300 6372.3373 12061.7072 5052.9926 247.4226 -113566.7714 1190.6959 3.4014 0.0000 35046.8183 -53591.3961 307.0584 -88638.2144 -53405.1519 307.9148 -12743.8972 -432.5234 457598.1981 34.4027 38.2030 SMD 3886400 -5.93158 -8.78942 -33.333 0 0 -53.1576 PRESSURE: 3886400 -11087.3 -82.2757 260.816 -82.2757 -12007.5 98.4692 269.672 89.9179 -13720.5 GPRESSURE: 3886400 1235.42 89.3299 347.1 -7.81161 429.055 200.689 -7.25028 62.531 -1263.22 PRESSAVG: 3886400 726.793 14.6044 82.9493 14.6044 311.91 -97.9032 90.1476 -105.418 -1098.29 GPRESSAVG: 3886400 724.876 13.7703 83.928 16.4671 321.018 -92.4798 89.348 -108.556 -1105.31 ENERGY: 3886400 6365.0409 12137.2715 5022.8850 246.9335 -113596.7678 1393.4609 3.3626 0.0000 34841.8321 -53585.9812 305.2625 -88427.8133 -53401.7455 306.5981 -12271.7877 133.7514 456896.0685 -19.8618 -19.8044 SMD 3886500 -6.22939 -8.29169 -33.7449 -0 -0 89.581 PRESSURE: 3886500 -11062.1 248.775 159.419 248.775 -12441.8 -176.494 169.387 -177.032 -13549.5 GPRESSURE: 3886500 966.627 140.722 131.727 124.01 -2.66161 -129.218 -59.0949 -117.067 -1291.82 PRESSAVG: 3886500 787.708 102.228 135.693 102.228 356.474 -93.2038 143.568 -99.3904 -1018.16 GPRESSAVG: 3886500 784.523 86.8086 136.137 107.172 350.854 -109.957 142.036 -94.5511 -1019.97 ENERGY: 3886500 6391.2249 12236.9866 5044.6508 262.4908 -113246.9803 994.1951 2.4438 0.0000 34890.5678 -53424.4204 305.6895 -88314.9882 -53245.5760 307.4635 -12351.1222 -109.2836 456794.9685 42.0059 38.4678 SMD 3886600 -6.49262 -7.99757 -34.348 -0 -0 298.75 PRESSURE: 3886600 -11668.7 15.8252 199.171 15.8252 -12312.5 116.862 210.664 109.583 -13738.2 GPRESSURE: 3886600 503.766 135.451 102.361 -21.0693 -166.919 2.63978 103.844 249.735 -1411.93 PRESSAVG: 3886600 771.322 16.5219 106.122 16.5219 227.516 -26.2394 115.527 -31.2239 -1068.19 GPRESSAVG: 3886600 775.434 27.5452 100.597 4.2648 227.552 -24.0609 120.001 -29.8159 -1073.63 ENERGY: 3886600 6331.5961 12076.1598 4982.4976 249.6165 -113336.1539 1077.5471 3.5178 0.0000 35130.6461 -53484.5728 307.7929 -88615.2189 -53299.0595 307.7046 -12573.1206 -358.3619 456189.8434 -23.1170 -23.5495 SMD 3886700 -6.56676 -8.0334 -34.1553 -0 -0 231.474 PRESSURE: 3886700 -11214.1 65.9646 161.006 65.9646 -11614.6 393.122 167.818 383.789 -12897.5 GPRESSURE: 3886700 943.941 156.145 123.567 103.71 557.402 386.885 114.809 129.302 -627.512 PRESSAVG: 3886700 815.703 148.897 58.3777 148.897 258.482 -15.1305 66.8002 -24.3864 -1029.81 GPRESSAVG: 3886700 812.993 142.32 63.0317 148.431 255.448 -3.45856 66.3311 -36.3248 -1022.77 ENERGY: 3886700 6231.3144 12226.9619 5040.1361 245.6475 -113629.5768 1207.0599 3.2881 0.0000 35198.9888 -53476.1801 308.3916 -88675.1689 -53292.6318 308.7345 -11908.7635 291.2773 455050.2895 14.7917 15.2229 SMD 3886800 -6.60597 -8.46056 -33.8537 -0 -0 126.352 PRESSURE: 3886800 -11360.3 257.268 -7.65284 257.268 -12212.3 268.409 0.713876 264.938 -12912 GPRESSURE: 3886800 1071.62 203.894 -62.4321 251.303 277.901 128.725 103.734 130.534 -801.911 PRESSAVG: 3886800 882.434 82.1838 22.366 82.1838 256.416 25.8192 29.6074 18.8233 -1104.25 GPRESSAVG: 3886800 885.839 73.4287 21.6717 88.2075 260.467 20.4238 29.8551 24.7423 -1104.03 ENERGY: 3886800 6347.2367 12047.6705 5083.6156 260.0323 -113347.4099 1230.0434 3.1577 0.0000 35009.2372 -53366.4165 306.7292 -88375.6537 -53185.5201 307.4660 -12161.5567 182.5350 455690.0158 11.5324 14.0926 SMD 3886900 -6.04478 -8.41203 -33.6411 -0 -0 52.1481 PRESSURE: 3886900 -12116.8 195.232 -23.634 195.232 -12419.6 391.01 -12.3198 379.376 -13609.6 GPRESSURE: 3886900 410.594 34.5998 -77.3052 19.8204 8.89584 168.939 59.594 100.298 -1522.54 PRESSAVG: 3886900 828.649 72.8393 100.588 72.8393 275.791 -42.9387 109.15 -52.1899 -1173.69 GPRESSAVG: 3886900 820.2 88.5532 102.857 63.8987 274.915 -38.766 116.593 -62.8388 -1176.22 ENERGY: 3886900 6478.2943 12071.2223 5021.3704 257.3238 -113066.0276 945.6459 3.3356 0.0000 35083.8304 -53205.0050 307.3827 -88288.8353 -53021.8780 308.3645 -12715.3262 -367.6830 456761.5547 -23.0844 -27.0361 SMD 3887000 -5.40689 -8.4572 -33.6294 -0 -0 47.7447 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3887000 -10860.9 6.49622 92.8486 6.49622 -12164.6 -36.1579 109.061 -53.3238 -12915.7 GPRESSURE: 3887000 1363.05 -185.501 121.917 -21.8353 299.265 -22.1832 151.078 81.3982 -514.384 PRESSAVG: 3887000 849.577 60.9742 157.286 60.9742 275.305 27.9936 169.125 11.3704 -1152.43 GPRESSAVG: 3887000 847.884 48.1458 162.114 68.9094 277.379 16.7718 152.797 28.4167 -1147.82 TIMING: 3887000 CPU: 2793.99, 0.0234846/step Wall: 2793.99, 0.0234846/step, 0.737156 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3887000 6334.8338 12246.3418 5009.7449 244.4905 -113894.0141 1515.0166 4.7533 0.0000 35236.2112 -53302.6220 308.7178 -88538.8332 -53123.3115 309.1341 -11980.4096 382.6446 455185.6341 -9.1812 -7.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3887000 WRITING COORDINATES TO DCD FILE AT STEP 3887000 WRITING COORDINATES TO RESTART FILE AT STEP 3887000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3887000 FINISHED WRITING RESTART VELOCITIES SMD 3887100 -5.42322 -8.44476 -33.5607 -0 -0 23.5217 PRESSURE: 3887100 -11377.7 -72.9599 367.339 -72.9599 -12085.5 -181.686 387.192 -190.704 -13362.8 GPRESSURE: 3887100 503.905 -26.7542 335.979 70.2526 135.541 -176.206 363.858 -128.422 -1137.06 PRESSAVG: 3887100 830.648 55.3175 232.851 55.3175 213.042 -164.957 253.338 -177.491 -1060.86 GPRESSAVG: 3887100 830.202 59.1423 226.475 58.2594 213.516 -147.386 259.307 -179.395 -1061.36 ENERGY: 3887100 6325.3440 12235.5128 5026.6513 248.6421 -113441.3435 1104.1949 5.1177 0.0000 35146.9786 -53348.9022 307.9360 -88495.8808 -53167.6638 309.0791 -12275.3211 -165.8709 456389.0357 -5.7249 -5.8802 SMD 3887200 -5.56965 -8.24083 -33.5486 -0 -0 18.9637 PRESSURE: 3887200 -10567.3 -192.702 284.95 -192.702 -11515.2 23.5379 298.649 11.5856 -13122.8 GPRESSURE: 3887200 1520.06 -120.958 192.109 62.6567 684.586 51.2465 106.35 25.9642 -822.9 PRESSAVG: 3887200 889.633 17.0909 254.504 17.0909 225.083 21.8765 271.895 11.6381 -1089.59 GPRESSAVG: 3887200 889.902 20.1992 253.4 18.5676 219.965 10.7051 267.945 6.73688 -1081.9 ENERGY: 3887200 6260.3557 12251.5016 4990.3662 252.1376 -113909.6030 1642.2336 5.5415 0.0000 35123.2354 -53384.2314 307.7279 -88507.4668 -53203.6068 308.3263 -11735.1191 460.5821 455919.0687 8.3756 9.3217 SMD 3887300 -5.79268 -8.37494 -33.5483 -0 -0 18.5036 PRESSURE: 3887300 -11154.3 65.3668 51.5683 65.3668 -11969.8 -150.547 64.7679 -153.275 -13508.7 GPRESSURE: 3887300 702.586 87.9086 58.1088 100.892 351.878 -112.128 16.0456 -109.064 -1286.73 PRESSAVG: 3887300 814.726 -58.8274 56.2474 -58.8274 299.082 16.8949 72.4321 9.51584 -1044.5 GPRESSAVG: 3887300 825.559 -56.283 52.1799 -64.6108 308.331 8.43709 83.0171 11.9645 -1058.03 ENERGY: 3887300 6298.5603 12142.3942 5083.4910 256.5804 -113677.5785 1360.8641 6.3897 0.0000 35153.2678 -53376.0311 307.9911 -88529.2989 -53190.0588 307.8527 -12210.9189 -77.4224 457039.1527 23.1030 25.2871 SMD 3887400 -5.42924 -8.6401 -33.3303 0 0 -57.5687 PRESSURE: 3887400 -11074.1 213.484 33.9988 213.484 -12283.1 69.7239 51.8322 64.9122 -13004.9 GPRESSURE: 3887400 745.479 129.185 -3.80518 194.681 171.901 39.7122 97.11 3.9349 -543.416 PRESSAVG: 3887400 733.491 -7.45961 68.8575 -7.45961 360.619 -14.4223 85.9807 -18.7354 -1112.58 GPRESSAVG: 3887400 729.238 -17.4907 74.5495 -1.66517 364.08 -4.88421 85.8458 -19.986 -1104.85 ENERGY: 3887400 6242.5246 12402.4948 4982.2464 257.1793 -113998.1958 1398.9009 5.2838 0.0000 35241.1813 -53468.3848 308.7613 -88709.5660 -53281.1085 308.6499 -12120.7087 124.6545 455272.8473 -6.1573 -3.8424 SMD 3887500 -4.99818 -8.75724 -33.3862 0 0 -38.4833 PRESSURE: 3887500 -11624 -364.834 328.092 -364.834 -12444.8 154.472 337.93 143.784 -13669.7 GPRESSURE: 3887500 816.762 -390.167 250.897 -442.285 142.918 -142.276 158.142 83.7191 -1237.99 PRESSAVG: 3887500 826.688 -99.192 54.8296 -99.192 277.925 27.0252 70.723 21.7201 -1079.22 GPRESSAVG: 3887500 824.483 -99.089 58.7582 -92.185 270.621 26.7114 60.1835 13.8831 -1073.28 ENERGY: 3887500 6377.4006 12129.0907 4998.8386 248.0539 -113557.9954 1331.0315 3.9954 0.0000 35060.7035 -53408.8812 307.1801 -88469.5847 -53222.3794 308.9762 -12579.4948 -92.7696 456210.6131 8.4626 7.2754 SMD 3887600 -4.59212 -8.69109 -33.3102 0 0 -65.2509 PRESSURE: 3887600 -11584.7 51.0819 118.672 51.0819 -12314.9 4.67403 76.6442 -11.0515 -13266.8 GPRESSURE: 3887600 633.518 -118.298 301.206 -39.4686 282.011 60.3596 186.05 -11.7619 -1224.33 PRESSAVG: 3887600 730.336 -83.6273 178.872 -83.6273 191.573 10.6562 173.089 -1.81659 -987.355 GPRESSAVG: 3887600 739.93 -77.1589 176.129 -104.601 186.231 5.01439 184.002 12.727 -994.683 ENERGY: 3887600 6300.6804 12178.3848 4979.2630 244.6526 -113239.8755 1133.7464 3.6420 0.0000 35021.7701 -53377.7361 306.8390 -88399.5062 -53196.1427 308.6008 -12388.8057 -102.9334 456536.1926 -21.8149 -22.8407 SMD 3887700 -4.99753 -7.92093 -33.1645 0 0 -116.199 PRESSURE: 3887700 -11221.5 -64.5234 -256.681 -64.5234 -12237.3 -52.2417 -253.857 -63.5811 -13596.3 GPRESSURE: 3887700 996.14 -9.28816 58.801 43.655 88.9805 -62.3843 123.183 -198.847 -1278.76 PRESSAVG: 3887700 753.122 10.7005 95.2056 10.7005 156.58 63.9017 93.8085 50.3147 -954.179 GPRESSAVG: 3887700 752.38 4.47413 100.921 13.0411 157.542 72.3643 88.7914 47.0727 -961.28 ENERGY: 3887700 6389.4114 12137.5974 5021.9100 254.2507 -113609.2805 1276.8113 3.5961 0.0000 35185.2445 -53340.4590 308.2712 -88525.7036 -53152.8386 308.6411 -12351.6727 -64.5449 455919.0673 -14.8258 -17.1194 SMD 3887800 -5.71289 -7.20227 -33.4758 0 0 -8.39368 PRESSURE: 3887800 -11154.9 -41.2844 -19.5903 -41.2844 -11738.8 193.41 -18.7192 181.097 -13275 GPRESSURE: 3887800 817.533 26.7209 172.521 -136.468 362.868 105.502 255.915 -97.9347 -824.53 PRESSAVG: 3887800 826.958 -83.4116 89.2381 -83.4116 285.487 -28.6718 92.1305 -40.9752 -1039.29 GPRESSAVG: 3887800 818.921 -79.1154 82.0528 -81.7297 287.204 -26.2883 91.7107 -40.0037 -1029.58 ENERGY: 3887800 6250.7469 12084.0878 5004.9815 254.3734 -113499.5697 1282.1111 2.9462 0.0000 35310.7301 -53309.5928 309.3707 -88620.3229 -53127.4464 308.3763 -12056.2219 118.6234 456204.2328 24.3837 25.5152 SMD 3887900 -5.16907 -6.80127 -33.7035 -0 -0 70.3544 PRESSURE: 3887900 -11081.3 95.0995 365.791 95.0995 -11673.8 -94.7825 366.548 -116.415 -13015.1 GPRESSURE: 3887900 879.687 166.948 159.825 -8.76132 451.186 -280.232 433.331 -174.868 -1105.93 PRESSAVG: 3887900 710.872 -81.4561 56.5605 -81.4561 319.385 27.2718 56.6433 10.0241 -1106.77 GPRESSAVG: 3887900 715.129 -69.7229 49.9478 -83.6454 320.61 21.0909 57.3803 -8.32299 -1106.14 ENERGY: 3887900 6355.2301 12220.7290 4970.9327 261.8031 -113247.0196 1160.3007 4.0819 0.0000 35019.8272 -53254.1149 306.8219 -88273.9421 -53072.6252 308.0826 -11923.3993 74.9809 456911.5874 -25.5030 -23.4679 SMD 3888000 -5.79906 -6.63883 -34.0544 -0 -0 191.893 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3888000 -11035.4 -48.1085 368.723 -48.1085 -11911.5 103.665 384.207 88.7099 -12334.3 GPRESSURE: 3888000 1355.94 -32.275 124.698 -13.5028 427.075 7.79018 368.592 85.2806 -477.253 PRESSAVG: 3888000 805.023 -68.3029 194.723 -68.3029 215.577 -109.101 203.5 -126.802 -1079.83 GPRESSAVG: 3888000 808.577 -76.2413 202.827 -73.7402 217.293 -108.556 206.108 -115.347 -1084.67 TIMING: 3888000 CPU: 2817.54, 0.0235512/step Wall: 2817.54, 0.0235512/step, 0.732703 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3888000 6366.5564 12161.2650 4936.4574 258.0043 -113553.5670 1328.3429 4.2358 0.0000 35301.3391 -53197.3659 309.2884 -88498.7051 -53014.2032 308.1508 -11760.4050 435.2553 457156.2133 -19.7449 -19.6016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3888000 WRITING COORDINATES TO DCD FILE AT STEP 3888000 WRITING COORDINATES TO RESTART FILE AT STEP 3888000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3888000 FINISHED WRITING RESTART VELOCITIES SMD 3888100 -5.46146 -6.78475 -33.835 -0 -0 115.319 PRESSURE: 3888100 -11943 -53.5203 401.778 -53.5203 -12832.1 -367.216 409.917 -383.476 -13459.3 GPRESSURE: 3888100 310.406 10.6859 163.98 -156.788 -433.891 -77.6916 243.21 -134.859 -1509.99 PRESSAVG: 3888100 748.792 -129.422 148.203 -129.422 298.815 -0.650945 160.38 -17.2795 -1038.21 GPRESSAVG: 3888100 749.802 -132.211 143.713 -112.024 299.565 3.25328 164.229 -12.9266 -1038.58 ENERGY: 3888100 6360.3753 12199.3162 4994.7895 246.5610 -113215.2580 1083.5042 4.0367 0.0000 35178.4001 -53148.2750 308.2113 -88326.6751 -52962.5484 308.3661 -12744.8306 -544.4920 458336.5033 3.1340 3.5958 SMD 3888200 -5.06134 -6.63439 -33.4823 0 0 -7.52337 PRESSURE: 3888200 -11491.7 -273.331 217.745 -273.331 -12149.3 -382.869 203.428 -409.593 -13041.5 GPRESSURE: 3888200 581.032 -119.987 63.0184 -256.829 333.178 -237.955 159.446 -78.4255 -1047.53 PRESSAVG: 3888200 860.997 -123.833 143.035 -123.833 221.582 -121.8 127.72 -150.614 -1032.06 GPRESSAVG: 3888200 851.049 -105.447 146.003 -138.59 215.82 -130.247 123.192 -141.888 -1035.04 ENERGY: 3888200 6416.2871 12169.3489 5022.8515 235.5454 -113402.8388 1273.2963 6.1317 0.0000 35212.6017 -53066.7760 308.5109 -88279.3777 -52886.3479 308.6012 -12227.5216 -44.4403 457100.6723 16.8408 10.6106 LDB: ============= START OF LOAD BALANCING ============== 2830.47 LDB: ============== END OF LOAD BALANCING =============== 2830.47 SMD 3888300 -5.7945 -6.77925 -33.366 0 0 -48.3004 PRESSURE: 3888300 -12048.8 175.688 -212.159 175.688 -12025 40.1276 -213.228 15.671 -13113.9 GPRESSURE: 3888300 219.292 172.47 -46.5537 -12.4277 168.16 124.671 2.61601 -12.8365 -1162.67 PRESSAVG: 3888300 698.519 -61.7115 56.598 -61.7115 233.135 -33.4073 54.6827 -56.0888 -986.773 GPRESSAVG: 3888300 694.227 -68.1974 61.362 -48.4406 226.748 -30.0002 56.768 -73.4411 -987.321 ENERGY: 3888300 6336.7921 12235.3246 4981.4590 233.9567 -113366.3480 1166.5215 4.1510 0.0000 35307.6619 -53100.4813 309.3438 -88408.1432 -52920.8347 309.2641 -12395.9168 -258.4044 458011.2541 -18.3728 -22.1156 LDB: ============= START OF LOAD BALANCING ============== 2832.83 LDB: TIME 2832.83 LOAD: AVG 1.61451 MAX 1.67194 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32768 LDB: TIME 2832.83 LOAD: AVG 1.61451 MAX 1.67194 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32768 LDB: ============== END OF LOAD BALANCING =============== 2832.83 SMD 3888400 -5.96667 -6.78517 -33.7761 -0 -0 93.8352 PRESSURE: 3888400 -11161.1 -338.603 111.833 -338.603 -11869.6 -62.3428 103.367 -69.3906 -12377.9 GPRESSURE: 3888400 1094.41 -123.576 306.526 -71.8351 617.763 -66.1721 290.046 -64.2935 -310.891 PRESSAVG: 3888400 760.14 -106.136 50.9783 -106.136 277.082 -2.29605 45.5515 -16.9412 -1098.76 GPRESSAVG: 3888400 768.761 -108.199 42.9181 -111.223 281.758 -7.60888 50.4537 -6.80797 -1094.9 ENERGY: 3888400 6393.4480 12005.5480 5025.0484 231.0382 -113397.4328 1357.4604 4.5172 0.0000 35265.6239 -53114.7487 308.9755 -88380.3726 -52933.0918 309.2608 -11802.8818 467.0945 456544.3299 -20.5120 -14.7942 SMD 3888500 -6.47392 -6.85255 -33.9451 -0 -0 152.206 PRESSURE: 3888500 -10937.3 -523.08 177.976 -523.08 -12437.3 12.0901 171.344 -1.22394 -12861.8 GPRESSURE: 3888500 907.76 -130.741 283.276 -223.423 137.252 13.2769 249.203 -102.406 -807.945 PRESSAVG: 3888500 625.691 -173.959 91.4726 -173.959 171.932 4.75212 85.7498 -4.89748 -858.565 GPRESSAVG: 3888500 624.79 -186.471 95.8438 -170.743 181.409 8.14497 78.3056 -3.32064 -866.542 ENERGY: 3888500 6372.1610 12328.2856 4926.2284 248.9605 -113151.5565 1132.3425 6.7517 0.0000 35085.9151 -53050.9116 307.4010 -88136.8267 -52867.2571 308.6573 -12078.8107 79.0221 457237.9773 -20.3141 -20.1141 SMD 3888600 -6.48039 -6.4319 -34.0704 -0 -0 195.375 PRESSURE: 3888600 -12418.7 -409.193 -60.9239 -409.193 -11984.2 -7.44603 -62.6487 -18.1474 -13485.5 GPRESSURE: 3888600 177.498 -243.904 157.877 -356.546 112.424 16.6978 14.3517 -4.52064 -1401.96 PRESSAVG: 3888600 545.915 -140.643 8.55772 -140.643 373.724 -82.9496 4.89896 -91.3752 -947.961 GPRESSAVG: 3888600 541.109 -136.151 10.2597 -143.881 374.88 -78.6563 10.1323 -98.4395 -943.416 ENERGY: 3888600 6500.2409 12235.4410 5055.0672 241.3856 -113169.7017 944.2712 4.2865 0.0000 35079.1741 -53109.8352 307.3419 -88189.0093 -52923.1672 308.1755 -12629.4564 -370.6783 457117.0102 -9.4405 -9.1422 SMD 3888700 -6.31571 -6.27317 -33.7838 -0 -0 95.4583 PRESSURE: 3888700 -11578.2 -316.937 -208.352 -316.937 -11749.8 -236.033 -210.334 -247.028 -12752.6 GPRESSURE: 3888700 854.98 -221.084 -60.2218 26.7318 222.458 -293.519 52.9609 -263.393 -614.898 PRESSAVG: 3888700 615.081 -163.686 66.0608 -163.686 282.143 -70.8983 63.3715 -84.5144 -928.536 GPRESSAVG: 3888700 616.301 -162.773 53.7321 -171.898 277.984 -77.5902 61.8033 -85.7763 -927.549 ENERGY: 3888700 6442.6344 12192.4244 5079.2645 268.8547 -113519.7285 1153.6093 4.2258 0.0000 35208.2768 -53170.4386 308.4730 -88378.7154 -52982.5124 308.1016 -12026.8738 154.1797 455985.4525 -10.4372 -11.0877 SMD 3888800 -6.11115 -6.42033 -33.4651 0 0 -15.6084 PRESSURE: 3888800 -11466.3 -431.456 -142.11 -431.456 -11349.2 -166.312 -144.282 -176.094 -12961 GPRESSURE: 3888800 1004.17 -259.205 7.3181 -334.462 587.514 -235.731 199.786 21.6671 -807.187 PRESSAVG: 3888800 658.414 -174.494 88.3108 -174.494 373.142 -91.9201 88.7726 -102.439 -1097.32 GPRESSAVG: 3888800 666.257 -178.008 108.813 -174.426 365.592 -90.1823 75.9414 -101.603 -1095.08 ENERGY: 3888800 6456.1253 12320.7348 5078.6869 271.3314 -113853.0014 1388.0629 4.7330 0.0000 35116.4350 -53216.8921 307.6684 -88333.3272 -53034.0933 309.4777 -11925.5084 261.4988 454777.2292 -21.9223 -21.0765 SMD 3888900 -5.99264 -6.67647 -33.8815 -0 -0 128.726 PRESSURE: 3888900 -12115.3 -390.474 -97.123 -390.474 -11944.7 -350.657 -101.806 -356.751 -13117.5 GPRESSURE: 3888900 188.14 -191.186 -24.5582 -315.056 -38.167 -13.7747 41.1971 -207.336 -1029.8 PRESSAVG: 3888900 669.371 -122.255 155.178 -122.255 350.656 64.1753 154.197 59.2485 -949.273 GPRESSAVG: 3888900 663.571 -120.609 146.6 -114.265 344.313 70.548 166.632 59.3805 -954.339 ENERGY: 3888900 6474.2572 12309.5069 5045.4871 248.7494 -113257.4875 927.9832 4.2582 0.0000 35075.4222 -53171.8231 307.3090 -88247.2454 -52992.4178 309.1763 -12392.4865 -293.2750 456451.4043 23.5849 17.8485 SMD 3889000 -6.11342 -6.86144 -33.7638 -0 -0 87.4673 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3889000 -11705.9 -171.505 266.697 -171.505 -12038.3 -328.254 266.087 -340.599 -13949.4 GPRESSURE: 3889000 344.473 -136.197 238.76 -125.559 24.6546 -223.389 315.151 -294.444 -1698.48 PRESSAVG: 3889000 675.507 -159.257 88.3866 -159.257 393.437 -19.3226 86.4338 -25.3449 -992.927 GPRESSAVG: 3889000 666.536 -141.81 80.9232 -165.702 414.879 -26.8239 89.8533 -27.1358 -991.616 TIMING: 3889000 CPU: 2841.19, 0.0236485/step Wall: 2841.19, 0.0236485/step, 0.729162 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3889000 6439.8909 12240.2283 5071.8292 253.2518 -113913.1821 1317.2061 4.5538 0.0000 35392.2163 -53194.0056 310.0846 -88586.2219 -53013.5903 309.8582 -12564.5250 -443.1187 455829.9853 25.3393 29.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3889000 WRITING COORDINATES TO DCD FILE AT STEP 3889000 WRITING COORDINATES TO RESTART FILE AT STEP 3889000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3889000 FINISHED WRITING RESTART VELOCITIES SMD 3889100 -6.41228 -6.84755 -34.0294 -0 -0 179.381 PRESSURE: 3889100 -11348.5 -411.693 252.804 -411.693 -11067.4 531.585 256.86 529.909 -12638.7 GPRESSURE: 3889100 1084.82 -245.994 165.249 -281.269 980.901 247.823 104.095 268.334 -403.646 PRESSAVG: 3889100 729.698 -41.5892 217.697 -41.5892 346.994 69.2061 218.421 58.3616 -1111.5 GPRESSAVG: 3889100 734.459 -69.3481 224.983 -36.9388 351.463 68.0895 212.234 56.3931 -1108.88 ENERGY: 3889100 6347.7740 12174.0793 5025.2611 269.8727 -113761.2775 1402.1903 2.9570 0.0000 35345.8240 -53193.3190 309.6781 -88539.1430 -53004.9476 310.1188 -11684.8797 554.0263 455237.7464 -11.6010 -7.6529 SMD 3889200 -6.40698 -6.12189 -33.4871 0 0 -9.3323 PRESSURE: 3889200 -11344.9 -161.489 -267.256 -161.489 -11555.5 297.853 -259.873 294.537 -13013.3 GPRESSURE: 3889200 903.943 -0.807433 -157.725 -97.5689 541.379 23.0393 -123.394 107.254 -954.454 PRESSAVG: 3889200 649.87 -118.141 92.5542 -118.141 380.083 137.183 98.9461 136.632 -1000.5 GPRESSAVG: 3889200 649.945 -109.125 82.5402 -115.901 367.734 137.998 103.884 135.855 -1002.19 ENERGY: 3889200 6350.0624 12194.1781 5048.0680 250.0957 -113777.9399 1353.8676 3.2443 0.0000 35371.3760 -53207.0478 309.9020 -88578.4238 -53023.2642 310.1853 -11971.2180 163.6227 456061.0603 9.8188 5.1627 SMD 3889300 -6.54556 -6.14073 -33.8947 -0 -0 131.9 PRESSURE: 3889300 -11472.3 65.0371 474.392 65.0371 -12179 148.938 481.789 150.347 -12574.9 GPRESSURE: 3889300 571.205 -113.249 423.008 69.6869 6.78903 38.5825 321.69 -6.76379 -1018.86 PRESSAVG: 3889300 606.827 -139.467 66.9792 -139.467 365.647 150.576 75.1115 150.328 -1072.53 GPRESSAVG: 3889300 606.509 -140.178 78.4233 -141.607 365.86 152.808 74.5753 153.313 -1073.74 ENERGY: 3889300 6363.7977 12187.9388 5037.0184 262.4900 -113413.7319 1175.8444 2.8318 0.0000 35122.9907 -53260.8201 307.7258 -88383.8108 -53073.9069 308.5881 -12075.3995 -146.9562 456864.1043 -33.3517 -33.7915 SMD 3889400 -6.19442 -6.49867 -34.0917 -0 -0 200.002 PRESSURE: 3889400 -11128.7 -125.185 212.139 -125.185 -11572.9 127.76 225.305 133.782 -12675.8 GPRESSURE: 3889400 1008.81 -256.304 149.946 -161.62 577.744 148.574 183.908 143.402 -727.575 PRESSAVG: 3889400 638.6 -83.3443 148.722 -83.3443 387.13 92.68 160.279 95.705 -1030.81 GPRESSAVG: 3889400 642.993 -70.4883 152.791 -91.9041 390.2 95.1141 157.035 97.9033 -1023.84 ENERGY: 3889400 6370.3679 12280.6691 5055.2682 236.4645 -113785.0707 1357.7416 5.4612 0.0000 35259.6115 -53219.4866 308.9228 -88479.0981 -53032.3904 308.5295 -11792.4602 286.3272 455482.4715 -1.6949 3.1168 SMD 3889500 -6.25373 -6.26472 -33.9262 -0 -0 142.154 PRESSURE: 3889500 -11761.5 91.2759 234.479 91.2759 -12037.2 184.038 249.29 194.334 -13121.3 GPRESSURE: 3889500 554.118 94.0896 245.506 152.031 -22.9782 207.133 225.338 263.785 -1139.99 PRESSAVG: 3889500 724.081 11.9573 200.203 11.9573 306.408 50.6046 210.527 54.4778 -995.041 GPRESSAVG: 3889500 727.396 0.650762 198.9 23.0319 302.207 53.0276 211.252 70.6224 -995.571 ENERGY: 3889500 6430.5633 12348.1644 5053.7276 260.9369 -113504.8405 1249.9989 4.9162 0.0000 34972.1251 -53184.4082 306.4040 -88156.5333 -53000.8271 308.5735 -12306.6734 -202.9505 456274.6520 11.8161 11.3441 SMD 3889600 -6.26143 -6.02383 -33.5942 -0 -0 26.4652 PRESSURE: 3889600 -11640.6 43.996 -100.35 43.996 -11388.9 18.3187 -83.6497 27.0007 -13280.3 GPRESSURE: 3889600 877.069 -100.243 -220.419 177.707 640.495 22.1709 -140.074 110.574 -1051.72 PRESSAVG: 3889600 622.16 -8.83989 194.67 -8.83989 189.997 141.655 211.345 149.176 -949.986 GPRESSAVG: 3889600 624.17 -9.34283 195.5 -16.3373 194.019 138.945 206.926 132.114 -953.018 ENERGY: 3889600 6375.4616 12233.3592 5026.6547 250.6231 -113448.8486 1328.3379 4.1896 0.0000 35119.2292 -53110.9932 307.6928 -88230.2224 -52922.5593 308.0394 -12103.2544 155.2812 456751.0543 -45.9428 -44.9429 SMD 3889700 -6.17269 -6.19882 -33.6412 -0 -0 42.4564 PRESSURE: 3889700 -11750 -100.034 140.407 -100.034 -12675.8 -29.8193 155.445 -20.9113 -13249.6 GPRESSURE: 3889700 297.233 64.5845 -47.5888 -85.4121 -415.281 -204.896 86.5618 5.27187 -1118.6 PRESSAVG: 3889700 729.451 -96.5992 144.451 -96.5992 225.783 86.064 158.775 94.9253 -941.135 GPRESSAVG: 3889700 727.798 -88.8271 136.719 -96.8124 227.285 77.1875 160.497 104.432 -941.259 ENERGY: 3889700 6400.3818 12193.8553 5065.0856 231.0214 -113061.7209 984.9593 3.3566 0.0000 35088.8794 -53094.1815 307.4269 -88183.0609 -52915.0756 308.5776 -12558.4512 -412.2167 457348.7400 4.6998 4.6079 SMD 3889800 -6.26444 -6.36117 -33.898 -0 -0 131.315 PRESSURE: 3889800 -12024.2 -182.06 337.301 -182.06 -12432.7 -132.468 344.742 -129.173 -13044.6 GPRESSURE: 3889800 450.655 -10.5245 152.641 97.2709 179.508 -177.592 229.417 28.3528 -779.367 PRESSAVG: 3889800 762.969 -79.3866 181.54 -79.3866 284.24 122.179 191.746 127.073 -1001.89 GPRESSAVG: 3889800 758.122 -81.942 184.488 -76.998 285.681 132.177 191.183 119.404 -1003.85 ENERGY: 3889800 6506.2300 12146.9885 5045.4302 247.4565 -113572.6911 1429.1306 1.4100 0.0000 35100.3657 -53095.6796 307.5276 -88196.0453 -52916.9458 308.0438 -12500.5163 -49.7346 457386.3065 15.1075 13.3165 SMD 3889900 -5.98868 -6.13634 -34.0492 -0 -0 183.504 PRESSURE: 3889900 -11686.1 -150.605 274.307 -150.605 -11685.2 -22.5966 277.528 -20.3603 -13136.4 GPRESSURE: 3889900 741.658 -58.4283 108.23 108.804 476.648 27.7389 203.402 79.6905 -931.083 PRESSAVG: 3889900 700.034 -53.7632 203.282 -53.7632 324.907 92.0392 206.634 94.1606 -991.805 GPRESSAVG: 3889900 699.786 -52.9146 198.914 -59.1352 328.019 97.8669 204.458 97.2012 -999.044 ENERGY: 3889900 6414.8313 12219.9511 5046.1063 260.4887 -113336.2278 1071.3639 2.2948 0.0000 35199.3158 -53121.8760 308.3945 -88321.1918 -52928.6289 308.7688 -12169.2009 95.7413 457199.8692 11.0456 9.5868 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3890000 -6.27532 -6.19872 -33.4168 0 0 -36.5547 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3890000 -11566.1 -225.059 311.342 -225.059 -11972.1 100.76 311.062 88.9004 -13101.9 GPRESSURE: 3890000 628.188 -95.2133 211.167 9.77945 -66.2173 45.2064 97.3917 61.4258 -1031.66 PRESSAVG: 3890000 768.707 -80.7741 195.78 -80.7741 309.751 138.37 198.069 129.987 -1055.58 GPRESSAVG: 3890000 771.915 -83.1804 195.69 -74.4566 298.502 136.372 203.936 125.338 -1049.6 TIMING: 3890000 CPU: 2864.77, 0.023577/step Wall: 2864.77, 0.023577/step, 0.72041 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890000 6381.3181 12156.8794 5062.9830 250.2632 -113635.0394 1277.1036 4.4777 0.0000 35338.3305 -53163.6841 309.6125 -88502.0145 -52981.3876 308.8506 -12213.3537 -156.5632 457193.0730 7.6250 6.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 WRITING COORDINATES TO DCD FILE AT STEP 3890000 WRITING COORDINATES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART VELOCITIES SMD 3890100 -6.21959 -6.10022 -33.4021 0 0 -41.9896 PRESSURE: 3890100 -10889.5 -112.148 352.331 -112.148 -11871.6 471.83 361.079 467.578 -13453.9 GPRESSURE: 3890100 1008.79 -37.587 144.308 55.2712 465.449 352.237 111.034 206.673 -1257.98 PRESSAVG: 3890100 875.414 -125.354 138.406 -125.354 240.808 71.816 143.502 62.9335 -1116.59 GPRESSAVG: 3890100 871.71 -130.614 152.47 -129.972 243.157 69.0467 153.59 65.0493 -1118.69 ENERGY: 3890100 6447.9434 12230.4043 5082.4602 243.6780 -113477.1863 1233.2662 2.8699 0.0000 35072.7565 -53163.8078 307.2857 -88236.5643 -52981.7736 308.8671 -12071.6612 72.0839 457643.8543 -0.1241 -1.2747 SMD 3890200 -5.6148 -5.9014 -33.5307 -0 -0 2.3159 PRESSURE: 3890200 -11362.6 -184.808 363.367 -184.808 -12092.3 -131.448 372.129 -134.633 -13386.2 GPRESSURE: 3890200 696.455 -172.77 146.137 -92.7852 375.948 -57.9647 9.226 -258.373 -1160.63 PRESSAVG: 3890200 877.9 -29.2707 187.892 -29.2707 344.42 66.71 194.457 61.2497 -1241.47 GPRESSAVG: 3890200 868.583 -21.1627 177.937 -34.2243 353.282 61.1324 176.1 61.9906 -1238.99 ENERGY: 3890200 6344.1227 12234.9702 5096.5917 245.2794 -113724.2389 1333.0386 3.1240 0.0000 35214.5957 -53252.5165 308.5284 -88467.1122 -53072.2946 308.8141 -12280.3751 -29.4103 457280.4070 -6.3820 -5.7080 SMD 3890300 -5.3968 -5.86932 -33.0923 0 0 -150.318 PRESSURE: 3890300 -10872.6 -476.422 499.885 -476.422 -11741 198.157 490.152 191.777 -13092.6 GPRESSURE: 3890300 1033.62 -314.562 214.561 -370.985 192.36 90.7551 227.293 50.3545 -925.293 PRESSAVG: 3890300 690.029 -110.157 187.125 -110.157 477.073 156.884 186.479 152.136 -1178.6 GPRESSAVG: 3890300 697.006 -108.689 190.022 -108.091 466.425 163.271 190.036 154.643 -1172.69 ENERGY: 3890300 6432.0790 12162.5020 4992.1185 244.0868 -113585.5529 1414.7628 3.0307 0.0000 35158.5275 -53178.4456 308.0372 -88336.9731 -52993.1015 308.3297 -11902.0550 100.2304 456315.5790 -3.8338 -3.0850 SMD 3890400 -5.53387 -5.62755 -33.4337 0 0 -32.0735 PRESSURE: 3890400 -11474.9 -155.103 357.046 -155.103 -12513.3 -68.5066 351.099 -79.5351 -13646.1 GPRESSURE: 3890400 534.049 -0.201153 384.26 -32.4973 -193.519 -166.201 321.386 -37.6947 -1398.78 PRESSAVG: 3890400 886.24 -90.1469 151.814 -90.1469 323.37 127.734 149.73 123.594 -1114.65 GPRESSAVG: 3890400 888.509 -92.9246 150.179 -81.3959 332.294 126.001 147.045 115.238 -1114.22 ENERGY: 3890400 6397.4439 12210.5510 5039.2148 251.5151 -113239.8113 909.9070 2.3486 0.0000 35127.5091 -53301.3219 307.7654 -88428.8310 -53117.3510 309.1182 -12544.7529 -352.7492 455884.4792 31.6528 35.5280 SMD 3890500 -5.63887 -5.40933 -33.2585 0 0 -93.2607 PRESSURE: 3890500 -11564.8 134.553 302.868 134.553 -12447.2 282.754 301.394 279.244 -13258.1 GPRESSURE: 3890500 814.452 -147.923 236.772 95.01 263.292 151.797 252.015 133.998 -1049.21 PRESSAVG: 3890500 759.35 12.1993 200.548 12.1993 251.627 141.795 202.039 140.075 -1117.01 GPRESSAVG: 3890500 763.011 14.1659 194.14 9.81234 247.92 137.613 207.901 156.95 -1115.18 ENERGY: 3890500 6371.0642 12268.8943 5042.2997 250.6474 -113590.4762 1212.2686 2.5736 0.0000 35172.0135 -53270.7148 308.1553 -88442.7284 -53079.4453 308.5682 -12423.3445 9.5120 455843.7867 -35.3454 -34.7498 SMD 3890600 -5.75551 -5.5171 -33.6347 -0 -0 37.0676 PRESSURE: 3890600 -11505 2.71491 271.674 2.71491 -11617.9 18.7619 274.721 15.4843 -12729 GPRESSURE: 3890600 728.967 -25.7751 355.209 -19.2126 836.123 131.136 125.214 -76.7558 -800.177 PRESSAVG: 3890600 762.538 -31.9148 184.192 -31.9148 381.817 75.1194 191.573 72.4423 -1082.55 GPRESSAVG: 3890600 746.19 -29.7015 187.011 -34.13 377.885 79.2297 181.805 63.9002 -1084.93 ENERGY: 3890600 6498.2264 12103.1727 5101.8211 251.1327 -113772.4744 1429.3534 1.7848 0.0000 35068.4442 -53318.5391 307.2479 -88386.9833 -53135.9043 308.0471 -11950.6426 254.9712 455401.4684 20.6031 13.0467 SMD 3890700 -5.92399 -5.60789 -33.1955 0 0 -115.85 PRESSURE: 3890700 -11134.9 122.055 163.118 122.055 -12200.4 439.909 171.579 433.36 -13572.7 GPRESSURE: 3890700 881.565 -51.9433 19.6274 28.7616 68.5135 396.917 37.783 287.89 -1304.01 PRESSAVG: 3890700 747.581 -130.782 168.149 -130.782 239.491 50.1517 174.039 46.2317 -1067.69 GPRESSAVG: 3890700 760.536 -136.117 166.059 -127.635 245.245 51.3494 175.531 36.4016 -1076.16 ENERGY: 3890700 6428.6881 12219.2958 5078.4206 248.2001 -113731.9252 1295.5677 2.3101 0.0000 35171.3935 -53288.0493 308.1499 -88459.4428 -53102.3582 308.1630 -12302.6815 -117.9779 455436.6791 -26.8718 -23.4603 SMD 3890800 -6.41618 -5.56077 -33.1557 0 0 -130.022 PRESSURE: 3890800 -11314.7 10.4686 300.09 10.4686 -12060.4 464.54 308.95 461.162 -13504.4 GPRESSURE: 3890800 723.52 -123.943 177.432 -93.6139 239.905 140.845 -60.2821 238.562 -1169.65 PRESSAVG: 3890800 797.28 -60.8192 177.579 -60.8192 195.81 142.25 186.979 138.031 -1039.61 GPRESSAVG: 3890800 808.482 -73.0078 184.129 -53.1068 191.724 140.023 190.572 146.8 -1042.98 ENERGY: 3890800 6433.1691 12130.8822 5083.5482 258.3297 -113272.8354 900.3201 3.2065 0.0000 35147.1454 -53316.2343 307.9374 -88463.3797 -53133.3562 308.5854 -12293.1667 -68.7407 455847.2846 -15.5051 -14.2581 SMD 3890900 -5.79535 -5.46902 -33.48 0 0 -17.7165 PRESSURE: 3890900 -11521.1 -415.584 269.619 -415.584 -11957.7 -14.8979 280.801 -9.46121 -13294.2 GPRESSURE: 3890900 667.447 -40.4629 198.849 -267.714 237.511 -178.106 125.468 -76.795 -1260.49 PRESSAVG: 3890900 764.253 -76.4759 240.38 -76.4759 230.366 118.411 250.619 118.415 -936.041 GPRESSAVG: 3890900 757.304 -63.9213 242.469 -85.5988 220.798 111.091 251.035 124.899 -924.992 ENERGY: 3890900 6410.9324 12217.7549 5074.7613 275.8922 -113524.5266 1121.0428 2.4061 0.0000 35028.3584 -53393.3785 306.8967 -88421.7369 -53208.1335 308.2755 -12257.6374 -118.5097 455851.1023 19.5258 17.7034 SMD 3891000 -5.58294 -6.04409 -33.1189 0 0 -143.509 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3891000 -11160 21.711 293.494 21.711 -11270.7 70.1322 297.481 73.5505 -12874.7 GPRESSURE: 3891000 1002.63 29.4469 195.686 -122.962 964.202 46.9027 387.462 60.057 -696.185 PRESSAVG: 3891000 694.303 -46.5764 265.752 -46.5764 271.252 0.171739 262.93 -2.78621 -994.129 GPRESSAVG: 3891000 687.354 -41.205 257.247 -50.044 281.096 5.2634 259.363 -14.7944 -996.162 TIMING: 3891000 CPU: 2888.43, 0.0236693/step Wall: 2888.43, 0.0236693/step, 0.716654 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3891000 6360.0378 12147.9781 5034.1777 266.6099 -113786.3545 1462.9321 3.2917 0.0000 35145.7273 -53365.5999 307.9250 -88511.3272 -53180.5273 308.1539 -11768.4489 423.5474 455701.8045 -9.5246 -9.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3891000 WRITING COORDINATES TO DCD FILE AT STEP 3891000 WRITING COORDINATES TO RESTART FILE AT STEP 3891000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3891000 FINISHED WRITING RESTART VELOCITIES SMD 3891100 -5.42052 -6.77516 -33.0707 0 0 -160.614 PRESSURE: 3891100 -11790.3 260.032 324.184 260.032 -11610.2 32.7083 321.734 29.7323 -13206 GPRESSURE: 3891100 727.322 219.522 275.19 217.632 440.753 59.1083 419.308 -31.5255 -1161.13 PRESSAVG: 3891100 662.05 -100.697 238.56 -100.697 269.539 17.4246 241.293 20.1632 -920.343 GPRESSAVG: 3891100 667.737 -97.4078 239.635 -103.36 268.232 28.7604 242.149 23.9095 -931.408 ENERGY: 3891100 6256.1457 12198.5419 5091.8080 252.8987 -113537.8118 1105.7834 4.5177 0.0000 35213.7538 -53414.3626 308.5210 -88628.1163 -53226.1472 307.7921 -12202.1708 2.3146 456901.2108 3.7487 1.5205 SMD 3891200 -5.18536 -6.58683 -33.0641 0 0 -163.242 PRESSURE: 3891200 -11681.7 -185.703 451.738 -185.703 -11837.6 86.839 456.333 100.369 -12896.6 GPRESSURE: 3891200 716.199 -36.6038 237.579 -236.35 282.816 101.628 384.604 107.695 -1057.3 PRESSAVG: 3891200 556.041 -83.6174 260.074 -83.6174 345.736 97.8842 245.356 100.24 -897.936 GPRESSAVG: 3891200 548.339 -90.0071 269.241 -74.2674 348.061 93.6519 240.71 99.0751 -896.625 ENERGY: 3891200 6360.1328 12183.1942 5137.0311 262.0773 -113580.6676 1234.0791 5.5876 0.0000 34958.2534 -53440.3122 306.2825 -88398.5656 -53256.6210 307.3481 -12138.6316 -19.4297 456967.0822 1.2802 -0.0748 SMD 3891300 -5.44716 -6.39626 -33.6602 -0 -0 43.4964 PRESSURE: 3891300 -12000.8 -184.701 519.322 -184.701 -11607.9 21.8985 524.876 31.3322 -13593.7 GPRESSURE: 3891300 462.705 -37.065 368.799 -13.7846 348.402 -63.7973 457.946 -137.484 -1386.33 PRESSAVG: 3891300 646.478 -87.2554 164.008 -87.2554 354.958 -41.6981 170.433 -30.2212 -977.429 GPRESSAVG: 3891300 648.136 -91.0431 152.363 -79.6883 351.49 -41.6013 178.624 -31.0777 -965.838 ENERGY: 3891300 6344.0487 12314.9194 5060.0113 252.1275 -113671.3817 1173.7924 3.9708 0.0000 34970.1072 -53552.4044 306.3863 -88522.5116 -53370.7040 307.8184 -12400.8014 -191.7406 456048.0214 8.0022 11.2629 SMD 3891400 -5.35557 -6.01361 -33.5886 -0 -0 18.2656 PRESSURE: 3891400 -11575 122.089 341.475 122.089 -12118.1 372.567 337.564 364.044 -12658.8 GPRESSURE: 3891400 760.191 -72.6485 469.36 178.285 296.464 2.59682 419.157 227.385 -849.898 PRESSAVG: 3891400 703.623 -47.7439 251.769 -47.7439 272.502 34.2711 256.534 34.1433 -1012.75 GPRESSAVG: 3891400 711.03 -45.9055 250.983 -51.706 281.812 23.8183 263.653 43.4077 -1018.05 ENERGY: 3891400 6384.7163 12182.9242 5077.8658 243.5198 -113813.6527 1296.7510 2.6953 0.0000 35096.1635 -53529.0168 307.4908 -88625.1804 -53341.9796 307.5475 -12117.3154 68.9191 455203.0149 -12.2082 -8.4044 SMD 3891500 -5.59251 -6.014 -33.7271 -0 -0 66.0357 PRESSURE: 3891500 -12173.8 -310.791 41.8565 -310.791 -12226.7 -54.6343 43.9907 -56.1742 -13634.7 GPRESSURE: 3891500 364.665 -301.891 78.9951 -188.55 49.5073 131.583 -18.691 -113.846 -1358.34 PRESSAVG: 3891500 618.684 -29.7166 155.308 -29.7166 363.609 75.6708 162.549 71.2808 -978.919 GPRESSAVG: 3891500 616.612 -24.5481 170.253 -35.8338 364.339 90.7052 154.421 55.3687 -978.402 ENERGY: 3891500 6320.1878 12438.5194 5123.5999 258.0377 -114026.0799 1321.4928 1.9470 0.0000 35019.3181 -53542.9772 306.8175 -88562.2953 -53356.6899 308.2694 -12678.3936 -314.7228 454654.6590 1.1247 0.8495 SMD 3891600 -6.15216 -5.8069 -33.2095 0 0 -114.12 PRESSURE: 3891600 -11786.4 -212.216 165.116 -212.216 -11972.8 -153.77 161.562 -150.737 -13441.8 GPRESSURE: 3891600 510.475 -158.623 2.15423 -330.941 190.345 -208.828 173.938 -205.213 -1170.98 PRESSAVG: 3891600 736.056 12.5289 160.192 12.5289 353.402 82.2236 160.687 82.1758 -1036.35 GPRESSAVG: 3891600 737.956 16.174 153.05 15.2835 343.277 76.6025 169.539 95.8608 -1032.1 ENERGY: 3891600 6351.6558 12311.5286 5088.8266 261.2901 -113629.4364 1098.1259 2.0994 0.0000 35039.8953 -53476.0146 306.9978 -88515.9099 -53294.1121 308.5833 -12400.3194 -156.7202 455807.5473 17.7017 16.3771 SMD 3891700 -6.23846 -6.25816 -33.3991 0 0 -48.6132 PRESSURE: 3891700 -11641.1 81.5168 146.67 81.5168 -12325.9 -90.1176 148.213 -87.9734 -12868.9 GPRESSURE: 3891700 740.009 -49.036 142.756 115.964 52.4579 -201.673 117.719 -49.891 -836.176 PRESSAVG: 3891700 726.599 21.9283 244.41 21.9283 358.259 -46.6096 240.042 -42.8857 -962.634 GPRESSAVG: 3891700 722.952 16.9958 250.63 13.5343 353.863 -52.5602 230.098 -49.7038 -959.027 ENERGY: 3891700 6422.9976 12174.5433 5032.6706 241.8347 -113641.1588 1140.9178 3.0259 0.0000 35071.3874 -53553.7815 307.2737 -88625.1689 -53375.6974 307.4803 -12278.6584 -14.5698 455287.0907 40.7415 39.2625 SMD 3891800 -6.18594 -6.13664 -32.8987 0 0 -222.772 PRESSURE: 3891800 -11938.1 -187.842 184.868 -187.842 -12060.5 221.457 189.251 222.136 -13420.9 GPRESSURE: 3891800 415.866 78.73 25.7868 83.1357 368.511 160.719 193.24 105.146 -1105.27 PRESSAVG: 3891800 708.895 -84.2375 136.17 -84.2375 389.971 142.703 139.436 141.214 -1099.99 GPRESSAVG: 3891800 700.61 -82.573 124.242 -72.5159 401.823 142.463 147.474 147.356 -1113.71 ENERGY: 3891800 6419.3993 12228.9650 5105.5880 250.8992 -114035.5265 1396.7497 2.2959 0.0000 35039.5547 -53592.0748 306.9948 -88631.6295 -53409.6372 307.8211 -12473.1619 -106.9649 455229.1966 -0.3749 -3.7576 SMD 3891900 -6.60703 -5.78462 -33.0991 0 0 -153.521 PRESSURE: 3891900 -11409.9 -299.045 145.567 -299.045 -11795 -64.8561 155.215 -73.6015 -13174.8 GPRESSURE: 3891900 604.019 -227.616 296.831 -52.7202 375.176 -72.2066 261.8 241.288 -974.199 PRESSAVG: 3891900 613.934 -101.948 279.879 -101.948 585.59 69.4675 288.594 67.0719 -1167.83 GPRESSAVG: 3891900 611.688 -103.886 270.422 -92.7356 579.498 79.7008 292.543 55.2798 -1159.8 ENERGY: 3891900 6346.3263 12154.6252 5060.4410 243.4770 -113886.9623 1362.6508 2.4782 0.0000 35119.8626 -53597.1012 307.6984 -88716.9637 -53414.3568 308.3634 -12126.5732 1.6655 456127.4500 10.5662 10.4630 SMD 3892000 -6.40155 -5.34343 -33.4828 0 0 -20.5559 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3892000 -11587.4 -182.215 15.0053 -182.215 -11669.9 -46.7401 29.5231 -51.7623 -13649.5 GPRESSURE: 3892000 444.768 -294.626 132.283 -266.092 254.034 -36.3766 99.2621 251.779 -1496.61 PRESSAVG: 3892000 597.998 -55.4768 295.585 -55.4768 504.599 52.21 304.167 43.9413 -1109.42 GPRESSAVG: 3892000 611.369 -61.5302 315.194 -71.5149 487.9 44.8692 291.621 62.7414 -1104.19 TIMING: 3892000 CPU: 2912.08, 0.0236461/step Wall: 2912.08, 0.0236461/step, 0.709384 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3892000 6384.1731 12188.6994 5075.1477 242.9606 -113675.3515 1154.4251 3.8092 0.0000 35109.0119 -53517.1246 307.6033 -88626.1365 -53324.7829 307.1949 -12302.2592 -265.9350 456323.7202 -2.2738 -1.6406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3892000 WRITING COORDINATES TO DCD FILE AT STEP 3892000 WRITING COORDINATES TO RESTART FILE AT STEP 3892000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3892000 FINISHED WRITING RESTART VELOCITIES SMD 3892100 -5.8569 -4.91265 -33.6527 -0 -0 38.1193 PRESSURE: 3892100 -11311.1 -250.099 449.314 -250.099 -11696.8 160.724 440.328 137.602 -13026.8 GPRESSURE: 3892100 860.441 -174.648 466.707 -107.007 597.046 372.059 412.237 84.3034 -813.378 PRESSAVG: 3892100 690.327 -157.737 294.325 -157.737 349.079 49.2725 303.451 42.1761 -1093.9 GPRESSAVG: 3892100 687.33 -158.014 284.246 -150.188 369.686 49.7621 305.116 31.063 -1096.11 ENERGY: 3892100 6266.1920 12060.2006 5094.3319 233.7361 -113765.3948 1345.8773 4.2522 0.0000 35115.6800 -53645.1247 307.6617 -88760.8047 -53459.8612 307.2904 -12011.5789 214.7030 455936.5675 -18.1659 -13.0329 SMD 3892200 -6.17816 -4.67482 -34.0384 -0 -0 171.745 PRESSURE: 3892200 -12332.8 -105.006 536.16 -105.006 -11987.8 -205.798 549.556 -218.337 -13504.9 GPRESSURE: 3892200 213.306 -108.564 434.836 -91.1743 196.692 -129.639 380.649 -142.704 -1380.34 PRESSAVG: 3892200 636.466 -54.867 271.539 -54.867 351.022 -3.02242 279.681 -17.2859 -985.705 GPRESSAVG: 3892200 639.107 -51.7575 271.21 -59.0071 348.18 2.18796 283.91 -14.81 -989.517 ENERGY: 3892200 6362.2828 12152.3611 5115.4485 239.3617 -113814.1737 1170.7857 4.8427 0.0000 35136.7390 -53632.3520 307.8463 -88769.0911 -53447.2412 307.0998 -12608.5036 -323.4463 455202.0492 0.5944 -0.7434 LDB: ============= START OF LOAD BALANCING ============== 2925.02 LDB: ============== END OF LOAD BALANCING =============== 2925.02 SMD 3892300 -6.12174 -4.7331 -33.5758 -0 -0 10.6959 PRESSURE: 3892300 -12259 -174.163 442.637 -174.163 -11699.8 -191.788 448.779 -201.118 -13451.4 GPRESSURE: 3892300 402.118 -109.263 407.173 -323.962 553.398 -98.4377 402.065 -216.572 -1095.8 PRESSAVG: 3892300 635.875 -118.88 357.346 -118.88 498.83 56.1416 355.554 37.8656 -1081.53 GPRESSAVG: 3892300 640.76 -117.016 360.163 -122.934 497.845 51.2472 348.501 34.0872 -1085.89 ENERGY: 3892300 6374.0481 12143.8775 5058.4644 253.7725 -113782.3096 1160.3409 3.2753 0.0000 35120.7472 -53667.7838 307.7061 -88788.5310 -53488.0986 307.2861 -12470.0616 -46.7628 455097.8987 17.7237 17.5709 LDB: ============= START OF LOAD BALANCING ============== 2927.41 LDB: TIME 2927.41 LOAD: AVG 1.61379 MAX 1.6496 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32661 LDB: TIME 2927.41 LOAD: AVG 1.61379 MAX 1.6496 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32661 LDB: ============== END OF LOAD BALANCING =============== 2927.41 SMD 3892400 -6.23637 -4.35153 -33.4954 0 0 -17.5713 PRESSURE: 3892400 -12111 -219.099 520.478 -219.099 -11354.1 529.368 513.585 524.759 -13186.3 GPRESSURE: 3892400 626.559 -276.251 291.269 76.0239 747.501 135.473 213.738 181.008 -954.188 PRESSAVG: 3892400 693.17 -49.8096 256.72 -49.8096 505.096 12.0395 257.853 6.03069 -1107.24 GPRESSAVG: 3892400 685.433 -54.0405 258.37 -39.4289 502.391 0.371567 258.989 2.86281 -1102.99 ENERGY: 3892400 6368.5485 12126.1017 5083.5315 244.4665 -113850.9407 1295.3292 1.9459 0.0000 35091.2209 -53639.7966 307.4475 -88731.0175 -53461.8398 307.0101 -12217.1292 139.9573 455504.9423 30.3420 28.2770 SMD 3892500 -6.01943 -4.59519 -33.465 0 0 -28.4921 PRESSURE: 3892500 -12540.7 -79.344 -68.5073 -79.344 -11687.3 11.455 -83.7835 5.45683 -12990.3 GPRESSURE: 3892500 98.3668 -208.432 -23.5155 -16.3621 427.643 84.8715 11.9821 -224.906 -1236.34 PRESSAVG: 3892500 570.948 -110.436 273.577 -110.436 416.368 76.9118 265.922 73.5687 -1089.97 GPRESSAVG: 3892500 567.329 -111.193 272.888 -117.975 417.768 92.4886 263.008 70.6372 -1092.33 ENERGY: 3892500 6300.2175 12251.6578 5029.0848 226.2494 -113667.3265 1080.8902 1.2752 0.0000 35151.3527 -53626.5987 307.9743 -88777.9515 -53436.7405 307.5121 -12406.1167 -236.7768 457322.4071 -34.2172 -35.7441 SMD 3892600 -5.85552 -5.19784 -33.1885 0 0 -124.884 PRESSURE: 3892600 -11652.7 -164.092 547.9 -164.092 -11574.3 -108.544 548.072 -109.706 -12737.1 GPRESSURE: 3892600 744.14 -181.812 465.309 -200.624 896.866 -162.128 540.264 -203.289 -725.15 PRESSAVG: 3892600 711.347 -93.7025 323.976 -93.7025 347.862 58.8808 315.793 56.3556 -1027.01 GPRESSAVG: 3892600 710.568 -81.6963 313.799 -96.7573 351.523 55.0001 315.787 72.4465 -1034.08 ENERGY: 3892600 6317.3150 12252.3641 5010.5597 245.1733 -113901.9169 1406.1598 1.9733 0.0000 35137.4899 -53530.8819 307.8528 -88668.3718 -53344.7830 307.4455 -11988.0078 305.2854 456261.0275 10.7339 9.3373 SMD 3892700 -5.73113 -5.19447 -33.2909 0 0 -89.6564 PRESSURE: 3892700 -11374.4 -93.7549 163.252 -93.7549 -11991.4 294.767 161.485 289.345 -13186.4 GPRESSURE: 3892700 803.28 -122.074 209.192 -39.5858 322.14 62.6599 159.117 216.398 -1113.76 PRESSAVG: 3892700 728.028 -130.992 234.38 -130.992 417.787 0.108135 229.047 -5.80956 -1147.73 GPRESSAVG: 3892700 732.866 -137.625 248.116 -122.986 416.225 0.462147 225.072 -7.8069 -1139.73 ENERGY: 3892700 6344.8588 12238.0797 5017.9689 251.9317 -113504.7165 1120.8801 2.9119 0.0000 34996.7577 -53531.3277 306.6198 -88528.0854 -53349.6645 307.7741 -12184.0566 3.8860 456610.1152 -0.6371 3.1209 SMD 3892800 -5.639 -4.99529 -33.4451 0 0 -36.4469 PRESSURE: 3892800 -11594.3 113.931 337.139 113.931 -11034.3 -343.489 305.66 -375.83 -12998.4 GPRESSURE: 3892800 785.355 72.1728 260.99 88.854 963.733 -210.792 270.941 -250.145 -816.283 PRESSAVG: 3892800 586.854 -45.6987 125.518 -45.6987 456.978 4.45285 127.261 -6.02606 -1125.48 GPRESSAVG: 3892800 585.064 -44.4264 123.119 -46.5534 455.71 7.69561 132.733 -7.79216 -1114.46 ENERGY: 3892800 6392.0464 12250.6551 5050.7203 235.3880 -113778.8048 1173.6410 2.8072 0.0000 35089.0013 -53584.5454 307.4280 -88673.5467 -53398.0488 307.5262 -11875.6753 310.9350 454713.0652 -27.2150 -24.5621 SMD 3892900 -5.62221 -4.88059 -33.3618 0 0 -65.7198 PRESSURE: 3892900 -12104.2 175.102 225.534 175.102 -11801.9 24.5238 169.977 -25.4648 -13300.7 GPRESSURE: 3892900 281.331 157.031 249.459 145.377 503.903 -95.0285 240.553 205.777 -1125.08 PRESSAVG: 3892900 565.516 -127.391 190.094 -127.391 512.237 -19.367 162.098 -52.837 -1038.57 GPRESSAVG: 3892900 567.586 -125.885 183.845 -127.274 512.78 -20.6395 170.869 -48.6441 -1045.78 ENERGY: 3892900 6348.3998 12235.5333 5083.5600 228.4060 -113552.4239 1041.8871 3.2329 0.0000 35003.1787 -53608.2260 306.6761 -88611.4047 -53422.6809 306.9166 -12402.2854 -113.2808 455314.2737 13.0609 11.5289 SMD 3893000 -5.80451 -5.20326 -33.1562 0 0 -137.513 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3893000 -11522.4 -257.467 48.9768 -257.467 -11538.8 -185.897 53.953 -194.598 -13226.3 GPRESSURE: 3893000 791.3 -54.2581 50.8359 -178.201 666.389 -199.308 34.8453 -415.543 -942.69 PRESSAVG: 3893000 594.055 -77.0285 95.9806 -77.0285 480.294 -90.0445 71.999 -118.588 -1061.18 GPRESSAVG: 3893000 587.915 -75.4673 103.249 -80.8833 485.972 -94.3557 72.9965 -115.92 -1062.18 TIMING: 3893000 CPU: 2935.78, 0.0236978/step Wall: 2935.78, 0.0236978/step, 0.704352 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3893000 6364.2267 12283.9041 5028.5786 257.7399 -113935.5689 1383.8118 3.2206 0.0000 35051.3576 -53562.7295 307.0982 -88614.0872 -53381.6075 308.0486 -12095.8210 171.6665 454815.2156 4.3891 3.9018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3893000 WRITING COORDINATES TO DCD FILE AT STEP 3893000 WRITING COORDINATES TO RESTART FILE AT STEP 3893000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3893000 FINISHED WRITING RESTART VELOCITIES SMD 3893100 -5.66062 -4.99949 -33.2206 0 0 -115.462 PRESSURE: 3893100 -11591.3 -325.315 134.504 -325.315 -11843.2 35.5805 130.106 21.2481 -13948.8 GPRESSURE: 3893100 662.881 10.4275 233.8 65.0757 212.918 -15.688 396.64 68.3868 -1562.51 PRESSAVG: 3893100 658.004 -280.895 152.226 -280.895 436.946 -30.5305 154.983 -43.0004 -1077.2 GPRESSAVG: 3893100 656.388 -290.531 145.32 -269.701 437.752 -24.2812 148.821 -49.4044 -1078.44 ENERGY: 3893100 6397.2329 12318.8793 5044.2242 240.9519 -113644.2310 1132.9668 4.1211 0.0000 34926.2237 -53579.6311 306.0019 -88505.8548 -53394.1510 306.4547 -12461.1300 -228.9044 456210.5765 5.9157 5.2328 SMD 3893200 -5.93924 -4.53805 -33.485 0 0 -23.9705 PRESSURE: 3893200 -11544.1 -195.563 -340.843 -195.563 -11822.7 -29.714 -349.207 -37.8837 -13230.4 GPRESSURE: 3893200 730.322 -218.079 -267.452 -71.3513 466.531 20.4024 -95.5329 -64.0473 -1004.39 PRESSAVG: 3893200 696.857 -124.837 150.485 -124.837 265.477 15.6774 150.958 10.092 -1083.98 GPRESSAVG: 3893200 708.094 -119.06 153.88 -135.592 257.784 13.642 148.313 11.5091 -1085.7 ENERGY: 3893200 6325.5827 12354.6291 5056.7490 239.1168 -113708.9024 1207.2160 3.1246 0.0000 34912.6088 -53609.8752 305.8826 -88522.4841 -53422.8804 307.5903 -12199.0703 64.1551 455414.4873 -40.5489 -39.9402 SMD 3893300 -5.96416 -4.52392 -33.3484 0 0 -71.7891 PRESSURE: 3893300 -11099.7 -17.3667 -101.216 -17.3667 -11867.7 -220.786 -101.827 -235.707 -12785.4 GPRESSURE: 3893300 1218.15 18.688 69.8148 12.6439 445.798 -133.671 -36.2072 -85.4781 -731.505 PRESSAVG: 3893300 689.024 -71.3083 227.76 -71.3083 380.959 -64.635 228.412 -70.9803 -1042.97 GPRESSAVG: 3893300 688.301 -81.545 226.394 -66.0635 382.704 -58.4013 234.923 -71.795 -1044.59 ENERGY: 3893300 6400.9942 12187.8510 5072.2424 242.2860 -113797.0422 1272.4972 2.3213 0.0000 35074.6672 -53544.1828 307.3024 -88618.8500 -53362.1267 307.3177 -11917.6061 310.8134 455259.5169 9.0037 8.8065 SMD 3893400 -5.85598 -4.7814 -33.1611 0 0 -137.177 PRESSURE: 3893400 -11655.1 -196.152 -60.0972 -196.152 -12352 -184.022 -54.7638 -188.58 -13122.8 GPRESSURE: 3893400 549.311 -252.73 19.1475 -234.851 13.9789 -69.4297 -150.737 -79.069 -1192.62 PRESSAVG: 3893400 653.221 54.2528 103.73 54.2528 385.608 -55.2827 105.854 -64.2286 -1117.98 GPRESSAVG: 3893400 652.165 54.9281 101.71 29.8778 385.928 -67.9005 97.12 -67.1847 -1111.39 ENERGY: 3893400 6288.7294 12376.9127 5090.5740 247.1351 -113570.8271 917.5470 1.2002 0.0000 35128.3226 -53520.4062 307.7725 -88648.7288 -53332.7673 306.8917 -12376.6551 -209.7776 455247.9890 -26.3839 -24.4316 SMD 3893500 -5.73291 -5.28396 -33.1823 0 0 -130.152 PRESSURE: 3893500 -11360.1 -358.512 598.416 -358.512 -12036 -215.13 602.756 -217.897 -13325.2 GPRESSURE: 3893500 1011.3 -385.664 484.727 -199.326 270.06 -95.5655 413.653 30.6587 -1369.38 PRESSAVG: 3893500 738.992 -96.5371 292.605 -96.5371 379.986 -59.1571 286.25 -69.7616 -1016.25 GPRESSAVG: 3893500 736.471 -94.7752 296.628 -82.1128 385.408 -54.6967 293.864 -80.981 -1013.49 ENERGY: 3893500 6264.0344 12354.3802 5069.3692 257.9518 -113588.4806 1102.6364 2.0559 0.0000 35058.4171 -53479.6358 307.1600 -88538.0529 -53293.5059 308.1911 -12240.4137 -29.3401 455121.6215 34.2424 36.1297 SMD 3893600 -5.63663 -5.61047 -33.0127 0 0 -189.422 PRESSURE: 3893600 -11616 391.796 485.149 391.796 -12071.8 -47.2469 483.643 -48.4351 -13364.7 GPRESSURE: 3893600 885.567 263.625 286.114 144.248 393.586 224.274 224.668 170.196 -1235.08 PRESSAVG: 3893600 843.372 -150.07 223.978 -150.07 286.557 -33.002 223.79 -34.7817 -1181.02 GPRESSAVG: 3893600 843.663 -148.964 215.696 -142.266 279.492 -26.7487 222.734 -25.9662 -1178.42 ENERGY: 3893600 6436.0368 12311.3782 5078.3887 262.4901 -113865.9582 1364.0283 1.7825 0.0000 35061.2852 -53350.5684 307.1852 -88411.8536 -53178.2619 308.5886 -12350.8474 14.6909 453691.3140 -17.0297 -18.4206 SMD 3893700 -5.70178 -5.59993 -33.1705 0 0 -134.956 PRESSURE: 3893700 -11421.9 6.14322 215.421 6.14322 -12429.5 -240.746 218.638 -243.543 -13306.5 GPRESSURE: 3893700 882.232 -296.921 74.9823 -34.3811 18.0377 -282.083 23.2367 -93.4197 -1207.12 PRESSAVG: 3893700 742.321 -103.856 154.068 -103.856 334.601 -79.0679 155.228 -80.8021 -1087.29 GPRESSAVG: 3893700 739.875 -103.714 149.027 -98.5354 334.509 -78.2506 161.102 -79.3478 -1095.32 ENERGY: 3893700 6367.3155 12256.6717 5016.4405 239.0366 -113952.7472 1367.2982 1.3252 0.0000 35304.0523 -53400.6072 309.3121 -88704.6595 -53215.5953 309.2147 -12385.9468 -102.2841 454337.1317 -3.4564 -6.9796 SMD 3893800 -5.80709 -6.19417 -32.9342 0 0 -217.399 PRESSURE: 3893800 -11555.6 168.69 69.8749 168.69 -11911.9 174.184 70.6411 172.677 -13689.8 GPRESSURE: 3893800 888.37 -160.351 66.6498 37.6038 531.142 91.5557 55.4935 215.21 -1403.86 PRESSAVG: 3893800 850.867 -106.856 200.527 -106.856 265.566 33.2151 203.162 34.6602 -1092.62 GPRESSAVG: 3893800 850.32 -103.746 217.173 -119.286 276.89 29.2383 203.061 32.813 -1099.68 ENERGY: 3893800 6298.3083 12185.5755 5054.5546 251.1339 -113729.2093 1162.9048 1.1009 0.0000 35385.7066 -53389.9249 310.0276 -88775.6315 -53201.9913 308.6849 -12385.7710 5.2179 453743.2448 7.9376 9.1751 SMD 3893900 -5.7556 -5.92693 -33.0373 0 0 -181.925 PRESSURE: 3893900 -10868.2 -392.901 51.8645 -392.901 -11603.2 -154.65 49.7216 -145.885 -13539.8 GPRESSURE: 3893900 1205.72 -242.486 129.36 -247.542 848.887 -104.992 74.9808 -34.5648 -1006.58 PRESSAVG: 3893900 751.694 -109.289 161.092 -109.289 435.458 -91.9857 158.443 -87.0458 -1186.5 GPRESSAVG: 3893900 754.27 -100.539 156.678 -106.067 429.083 -95.8453 149.583 -67.2578 -1170.78 ENERGY: 3893900 6440.4971 12292.6222 5018.2628 231.5026 -113711.5381 1228.4540 2.1905 0.0000 35127.0607 -53370.9482 307.7615 -88498.0089 -53184.4912 308.8492 -12003.7411 349.3423 453406.9482 0.2177 4.1906 SMD 3894000 -5.71812 -5.60384 -33.3537 0 0 -72.3737 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3894000 -11797.9 173.333 286.97 173.333 -12174.2 -38.6365 285.906 -43.661 -13706.8 GPRESSURE: 3894000 503.042 19.1963 329.172 10.4732 350.381 -16.7119 447.125 -107.883 -1423.5 PRESSAVG: 3894000 860.07 -94.5555 160.79 -94.5555 317.217 -90.845 159.895 -87.8628 -1069.93 GPRESSAVG: 3894000 858.273 -110.086 162.563 -80.7699 326.184 -87.3512 167.317 -91.3363 -1078.53 TIMING: 3894000 CPU: 2959.33, 0.023551/step Wall: 2959.33, 0.023551/step, 0.693446 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3894000 6422.7996 12261.3043 5076.5749 239.0182 -113657.6927 1127.9990 2.6373 0.0000 35155.1265 -53372.2329 308.0074 -88527.3594 -53183.1641 308.6358 -12559.6259 -190.0251 454171.8341 35.7857 35.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3894000 WRITING COORDINATES TO DCD FILE AT STEP 3894000 WRITING COORDINATES TO RESTART FILE AT STEP 3894000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3894000 FINISHED WRITING RESTART VELOCITIES SMD 3894100 -5.65388 -5.48325 -33.4398 0 0 -42.7961 PRESSURE: 3894100 -11751 255.536 510.213 255.536 -11959.1 44.4233 515.269 27.8313 -13855.9 GPRESSURE: 3894100 638.617 200.189 404.431 160.049 533.143 80.7386 497.685 114.816 -1430.33 PRESSAVG: 3894100 795.774 -13.4867 228.994 -13.4867 525.956 -19.6775 231.251 -34.6115 -1217.01 GPRESSAVG: 3894100 796.391 -23.396 221.449 -21.5698 516.026 -23.6231 223.914 -31.2375 -1213.23 ENERGY: 3894100 6330.0496 12334.8383 5094.1989 247.2054 -113998.6382 1460.0986 4.3862 0.0000 35194.1615 -53333.6996 308.3494 -88527.8612 -53143.5765 308.8295 -12522.0122 -86.1900 454430.3694 34.9079 33.0635 SMD 3894200 -5.7679 -5.67137 -33.5668 -0 -0 0.983202 PRESSURE: 3894200 -11321.5 -232.492 376.686 -232.492 -12287.3 -103.704 377.921 -108.217 -13483 GPRESSURE: 3894200 780.137 -164.118 282.284 -14.639 328.168 -35.0463 357.459 -72.6697 -1134.59 PRESSAVG: 3894200 764.816 32.3848 288.176 32.3848 393.54 -8.94461 292.355 -18.5193 -1163.37 GPRESSAVG: 3894200 765.407 49.9244 302.037 26.9734 394.004 -9.42527 297.558 -35.5193 -1157.33 ENERGY: 3894200 6487.9021 12480.5715 5049.6923 233.6884 -113815.9226 1228.6446 2.5411 0.0000 34939.7601 -53393.1225 306.1204 -88332.8826 -53215.9603 309.0349 -12363.9591 -8.7609 454419.2394 -1.6714 0.6955 SMD 3894300 -5.53133 -5.49102 -33.8665 -0 -0 104.751 PRESSURE: 3894300 -11327.6 561.231 476.417 561.231 -11863.6 187.692 475.485 186.227 -13756.9 GPRESSURE: 3894300 765.572 328.905 302.438 407.948 726.66 -4.69285 205.964 97.6853 -1373.89 PRESSAVG: 3894300 879.363 49.8601 164.382 49.8601 320.729 85.7981 165.498 84.0044 -1076.57 GPRESSAVG: 3894300 882.095 42.9157 168.424 56.3067 311.458 88.5421 152.599 85.7553 -1082.61 ENERGY: 3894300 6328.9147 12301.9823 5086.9024 235.3476 -113573.3019 1304.9653 2.0335 0.0000 34893.8836 -53419.2726 305.7185 -88313.1562 -53241.7529 308.5617 -12316.0452 39.4483 453831.8675 41.1742 36.9804 SMD 3894400 -5.78143 -5.66048 -33.8367 -0 -0 94.0544 PRESSURE: 3894400 -11037 383.863 811.883 383.863 -11848.3 -306.865 809.29 -300.34 -13682 GPRESSURE: 3894400 957.104 140.894 541.567 -46.001 523.158 -172.186 644.041 -164.463 -1434.16 PRESSAVG: 3894400 783.306 8.04236 430.388 8.04236 333.743 8.32359 429.867 10.6011 -1167.71 GPRESSAVG: 3894400 776.585 -1.34957 417.151 4.44608 333.905 9.07958 435.266 17.3162 -1173.65 ENERGY: 3894400 6348.8558 12167.7336 5031.4845 239.5268 -113599.9120 1112.4802 1.3370 0.0000 35257.0711 -53441.4230 308.9005 -88698.4942 -53258.3694 308.4649 -12189.1381 15.3660 453536.3370 -16.8869 -21.0541 SMD 3894500 -6.08852 -5.46187 -33.4923 0 0 -25.9529 PRESSURE: 3894500 -11940.3 -0.355031 348.415 -0.35503 -12048 109.459 348.957 122.341 -13441 GPRESSURE: 3894500 444.378 -154.261 156.253 -61.2291 254.011 167.951 273.171 180.643 -1239.08 PRESSAVG: 3894500 762.101 -106.993 266.127 -106.993 422.555 68.0961 265.769 76.5843 -1108.16 GPRESSAVG: 3894500 772.212 -95.0937 264.634 -105.894 422.377 66.5854 269.805 65.2865 -1105.89 ENERGY: 3894500 6381.2886 12082.7428 5026.5905 216.4978 -113504.3214 1081.6678 2.6679 0.0000 35263.5584 -53449.3076 308.9574 -88712.8660 -53263.2373 308.8957 -12476.4427 -180.2306 454414.9319 25.4997 29.5646 SMD 3894600 -6.36982 -5.39345 -33.1153 0 0 -157.261 PRESSURE: 3894600 -11688.8 111.041 415.674 111.041 -12200.5 -31.1128 418.764 -32.3733 -13801.4 GPRESSURE: 3894600 582.206 -62.4262 416.005 91.6312 194.308 140.473 254.509 161.364 -1383.71 PRESSAVG: 3894600 825.873 -155.989 248.542 -155.989 384.785 27.4836 252.496 34.4077 -1189.68 GPRESSAVG: 3894600 821.64 -158.609 253.679 -149.941 390.145 24.6055 240.279 42.3866 -1186.76 ENERGY: 3894600 6406.6017 12264.4626 5121.2613 240.3809 -113653.2598 1127.9548 1.6839 0.0000 35059.5273 -53431.3874 307.1698 -88490.9147 -53251.6821 308.0888 -12563.5609 -202.3974 454398.4957 6.9910 8.3429 SMD 3894700 -6.6609 -5.63746 -32.8869 0 0 -236.975 PRESSURE: 3894700 -10990.6 -174.708 77.8773 -174.708 -11861.6 52.5567 80.5826 49.6079 -13173.3 GPRESSURE: 3894700 1054.89 -66.6168 58.4286 -134.069 601.195 7.28974 52.1814 78.902 -917.903 PRESSAVG: 3894700 725.175 -101.154 221.767 -101.154 357.678 -7.41726 223.462 -10.8546 -1124.62 GPRESSAVG: 3894700 730.425 -98.4258 219.738 -110.504 356.684 -7.32882 236.674 -10.9802 -1128.08 ENERGY: 3894700 6369.3616 12223.3147 5041.5095 231.8927 -113831.5994 1423.3547 1.1683 0.0000 35083.7288 -53457.2692 307.3818 -88540.9980 -53269.9073 308.8776 -12008.5051 246.0592 453513.6853 -13.9232 -13.6565 SMD 3894800 -6.84802 -5.76745 -33.0739 0 0 -172.34 PRESSURE: 3894800 -11756 -541.199 509.587 -541.199 -12604.5 68.179 512.437 55.0332 -13581.3 GPRESSURE: 3894800 485.475 -239.498 366.416 -237.329 50.1412 191.119 237.039 39.7068 -1427.71 PRESSAVG: 3894800 692.791 -2.17512 173.635 -2.17512 358.518 -3.76611 175.3 -13.1938 -1034.16 GPRESSAVG: 3894800 690.929 1.62722 171.886 1.74925 367.066 -4.59902 178.457 -12.7453 -1033.4 ENERGY: 3894800 6473.1141 12088.3739 4988.7342 238.7545 -113364.8607 1002.1308 1.6113 0.0000 35105.7822 -53466.3598 307.5750 -88572.1420 -53285.0869 308.1964 -12647.2973 -297.3648 454350.9311 5.7168 8.1987 SMD 3894900 -6.44198 -5.53439 -33.2211 0 0 -121.567 PRESSURE: 3894900 -11717.3 -245.367 365.72 -245.367 -11733.6 -148.041 375.439 -149.586 -12723.8 GPRESSURE: 3894900 613.391 -56.667 313.232 -138.595 587.005 -15.8342 357.937 -89.2415 -598.646 PRESSAVG: 3894900 704.863 -136.675 159.371 -136.675 459.309 12.8598 167.171 5.72681 -1151.45 GPRESSAVG: 3894900 705.721 -149.849 150.372 -128.114 453.09 5.96191 171.452 18.1072 -1155.18 ENERGY: 3894900 6402.4064 12286.2895 5015.9997 245.7969 -113685.4434 1255.7904 1.7388 0.0000 35059.2496 -53418.1722 307.1673 -88477.4218 -53228.3496 308.0476 -12058.2620 200.5835 454498.4567 4.2398 1.2104 SMD 3895000 -6.19573 -5.22066 -33.2477 0 0 -112.671 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3895000 -11384.6 -159.099 423.157 -159.099 -11789.6 117.68 434.677 123.48 -12992.1 GPRESSURE: 3895000 576.843 -41.4823 26.372 -279.297 430.382 -22.2516 58.9116 -50.3928 -871.274 PRESSAVG: 3895000 689.732 -146.357 201.312 -146.357 336.501 84.6193 212.976 87.4343 -1081.59 GPRESSAVG: 3895000 686.216 -149.352 203.678 -161.838 335.374 87.1238 205.112 86.1736 -1085.94 TIMING: 3895000 CPU: 2982.92, 0.0235902/step Wall: 2982.92, 0.0235902/step, 0.688049 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3895000 6447.5025 12379.3118 5014.2690 228.4672 -113766.1263 1277.1184 1.6834 0.0000 34963.4311 -53454.3429 306.3278 -88417.7740 -53270.9974 308.5623 -12055.4307 45.3170 455711.0046 -18.4532 -21.4485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 WRITING COORDINATES TO DCD FILE AT STEP 3895000 WRITING COORDINATES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART VELOCITIES SMD 3895100 -6.00324 -5.18591 -33.1768 0 0 -137.653 PRESSURE: 3895100 -11772 -47.5536 6.88254 -47.5536 -11936.7 -42.1083 11.8073 -31.1163 -13409.1 GPRESSURE: 3895100 565.962 -89.9068 21.9105 -42.7816 229.579 -72.156 -9.13634 -131.528 -1483.4 PRESSAVG: 3895100 826.608 -67.9255 138.722 -67.9255 318.964 -7.27488 146.247 0.954377 -1149.25 GPRESSAVG: 3895100 824.098 -56.8995 144.708 -66.0231 322.197 -5.8701 140.109 -8.47795 -1143.66 ENERGY: 3895100 6471.9869 12058.6740 5042.0896 235.8252 -113626.2215 1400.4978 0.9572 0.0000 34980.7574 -53435.4335 306.4796 -88416.1908 -53258.9028 308.1216 -12372.5846 -229.2862 455657.3315 -1.2273 0.8778 SMD 3895200 -6.36014 -5.23578 -33.391 0 0 -63.5708 PRESSURE: 3895200 -11063.7 40.1658 513.186 40.1658 -11336.3 -471.173 518.5 -468.747 -12981.3 GPRESSURE: 3895200 1147.24 25.7728 492.63 28.6938 779.844 -207.443 395 -68.1932 -1007.87 PRESSAVG: 3895200 699.68 -52.1685 119.773 -52.1685 381.19 13.6334 126.848 21.9739 -1038.48 GPRESSAVG: 3895200 705.476 -54.5255 118.132 -47.2981 378.297 13.6849 135.51 28.2925 -1036 ENERGY: 3895200 6296.0139 12203.5268 5033.8870 242.0218 -113445.9077 1226.6586 1.4884 0.0000 34871.7437 -53570.5675 305.5245 -88442.3112 -53388.0572 307.0216 -11793.7565 306.4067 456164.5869 14.1301 15.9252 SMD 3895300 -6.56582 -5.50704 -33.3844 0 0 -66.2056 PRESSURE: 3895300 -11340.7 36.7083 90.6607 36.7083 -12001.7 91.8126 104.122 86.0759 -13482.7 GPRESSURE: 3895300 962.698 60.6344 66.5138 -55.9244 358.749 -10.6399 127.67 104.255 -1102.21 PRESSAVG: 3895300 743.801 -68.3089 199.445 -68.3089 284.134 52.0331 207.931 52.44 -1104.12 GPRESSAVG: 3895300 741.906 -68.2448 207.493 -69.2896 281.774 59.8454 204.274 50.6165 -1104.21 ENERGY: 3895300 6382.6639 12176.2175 5057.1725 242.2074 -113916.3245 1437.5390 1.6210 0.0000 35013.6366 -53605.2669 306.7677 -88618.9034 -53425.3514 307.4780 -12275.0455 73.0803 455356.3958 -25.3942 -26.8436 SMD 3895400 -6.27029 -5.51777 -33.6728 -0 -0 33.6294 PRESSURE: 3895400 -11869 146.376 92.8107 146.376 -12285.4 -452.828 103.288 -446.466 -13413 GPRESSURE: 3895400 612.61 97.372 129.027 129.632 347.25 -359.224 131.658 -172.166 -928.893 PRESSAVG: 3895400 638.704 -54.0153 204.095 -54.0153 374.115 42.9896 216.993 43.0575 -1096.65 GPRESSAVG: 3895400 638.074 -59.354 193.317 -52.1037 376.692 36.5755 224.744 42.2675 -1088.97 ENERGY: 3895400 6339.5354 12146.0446 5038.9488 256.6314 -113957.5591 1320.9020 1.0923 0.0000 35217.8227 -53636.5818 308.5567 -88854.4045 -53448.3505 307.2443 -12522.4851 10.3220 455180.6809 -27.9437 -24.7353 SMD 3895500 -6.16713 -5.91218 -33.6952 -0 -0 41.0668 PRESSURE: 3895500 -11743.6 -206.915 439.729 -206.915 -12492.9 -0.54277 447.27 2.67991 -13689.5 GPRESSURE: 3895500 420.413 -172.876 190.863 -118.122 62.3995 -21.7027 -24.9642 19.5644 -1481.43 PRESSAVG: 3895500 820.03 -65.7167 219.068 -65.7167 332.074 -10.2482 227.809 -5.16446 -1129.56 GPRESSAVG: 3895500 810.851 -52.8225 221.777 -66.8428 332.053 -1.84344 218.737 -16.4463 -1132.18 ENERGY: 3895500 6384.7449 12251.8162 5029.3857 240.0400 -113627.9671 1128.4994 1.7450 0.0000 34986.5156 -53605.2203 306.5301 -88591.7359 -53421.0953 307.7567 -12642.0084 -332.8715 455831.0670 7.5136 3.5746 SMD 3895600 -6.01401 -6.28871 -33.738 -0 -0 55.5936 PRESSURE: 3895600 -12154.8 111.325 294.568 111.325 -12734.2 162.77 310.431 174.289 -13382 GPRESSURE: 3895600 396.941 123.733 234.537 -17.6969 -38.7108 163.512 62.457 62.2975 -1011.56 PRESSAVG: 3895600 741.644 -109.439 242.103 -109.439 304.804 107.002 251.503 113.484 -1010.21 GPRESSAVG: 3895600 742.708 -123.431 241.034 -108.13 301.423 101.783 256.735 113.996 -1016.17 ENERGY: 3895600 6384.0532 12273.1914 4979.1067 249.3590 -113627.8909 1225.9473 3.5432 0.0000 34877.9387 -53634.7515 305.5788 -88512.6901 -53456.4198 306.9991 -12756.9653 -217.7765 456325.5152 12.0783 9.3215 SMD 3895700 -6.19361 -6.06027 -33.7346 -0 -0 54.0596 PRESSURE: 3895700 -11273.7 203.221 12.3248 203.221 -11320.9 -50.3081 16.0029 -46.5815 -13026.7 GPRESSURE: 3895700 958.699 50.7897 139.872 314.634 819.136 249.241 99.5454 -38.6698 -664.382 PRESSAVG: 3895700 705.515 -87.8879 188.958 -87.8879 406.347 22.9778 199.511 32.2759 -1102.08 GPRESSAVG: 3895700 707.238 -87.9974 197.749 -91.9446 402.336 22.3441 203.935 37.16 -1106.03 ENERGY: 3895700 6268.2774 12203.0144 5004.2376 261.7847 -113835.3097 1398.8154 1.7652 0.0000 35021.9268 -53675.4882 306.8403 -88697.4150 -53493.4572 307.0375 -11873.7669 371.1513 456279.6754 3.2605 1.1803 SMD 3895800 -6.35929 -5.96721 -33.8997 -0 -0 111.069 PRESSURE: 3895800 -11778.6 -169.418 134.65 -169.418 -11435.2 -402.481 138.807 -394.119 -13163 GPRESSURE: 3895800 521.044 -316.404 298.897 187.535 573.602 -135.868 224.496 -241.063 -1080.76 PRESSAVG: 3895800 661.543 -37.5386 172.202 -37.5386 393.153 25.2902 175.166 31.8508 -1099.23 GPRESSAVG: 3895800 660.632 -26.9642 182.191 -22.7844 391.434 27.3728 168.187 38.7548 -1100.66 ENERGY: 3895800 6284.9350 12152.2855 5027.1984 264.8085 -113661.1976 1189.3964 1.7098 0.0000 35092.1612 -53648.7028 307.4557 -88740.8640 -53455.8854 307.6157 -12125.6135 4.6288 457152.6923 -14.8463 -16.1965 SMD 3895900 -6.78805 -6.17263 -33.7633 -0 -0 63.3217 PRESSURE: 3895900 -11800.6 -207.363 283.033 -207.363 -11882 -104.603 291.896 -83.0666 -13236 GPRESSURE: 3895900 541.184 -72.3827 281.637 32.056 590.741 -56.6965 275.894 -31.9507 -1071.17 PRESSAVG: 3895900 638.079 -108.002 172.592 -108.002 468.452 117.55 181.075 131.669 -1069.66 GPRESSAVG: 3895900 644.633 -115.28 164.592 -110.12 475.084 131.112 181.328 112.508 -1070.03 ENERGY: 3895900 6382.7795 12179.8027 4987.5570 237.0907 -113757.8187 1352.8340 2.3186 0.0000 35105.9683 -53509.4680 307.5767 -88615.4363 -53328.1006 307.6832 -12306.1777 20.2515 456822.1561 12.2904 16.5622 SMD 3896000 -6.69092 -6.0681 -33.382 0 0 -69.4898 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3896000 -12402.5 -97.9966 48.4915 -97.9966 -12136.1 30.1263 60.775 45.2693 -13160.4 GPRESSURE: 3896000 141.477 -31.8882 175.6 -54.6642 267.564 -54.4815 179.46 96.2689 -1144.92 PRESSAVG: 3896000 657.05 -112.716 173.732 -112.716 339.374 67.3975 182.785 83.338 -1068.81 GPRESSAVG: 3896000 659.617 -109.072 159.984 -126.785 338.384 43.7708 186.594 93.6207 -1062.17 TIMING: 3896000 CPU: 3006.42, 0.0235017/step Wall: 3006.42, 0.0235017/step, 0.678939 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3896000 6369.5988 12280.6219 5003.9926 237.0307 -113730.1142 1255.2593 3.5523 0.0000 35054.2316 -53525.8271 307.1234 -88580.0587 -53343.5079 307.9196 -12566.3342 -245.2917 456714.4293 -24.1301 -21.3902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3896000 WRITING COORDINATES TO DCD FILE AT STEP 3896000 WRITING COORDINATES TO RESTART FILE AT STEP 3896000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3896000 FINISHED WRITING RESTART VELOCITIES SMD 3896100 -6.70512 -6.35836 -33.0364 0 0 -189.901 PRESSURE: 3896100 -11934.4 -40.4555 405.8 -40.4555 -11563.9 192.008 407.548 194.371 -13319.3 GPRESSURE: 3896100 499.845 -247.991 446.004 29.7541 449.616 22.9292 252.063 107.75 -1317.81 PRESSAVG: 3896100 626.249 -4.3422 223.531 -4.3422 316.267 91.1717 229.985 100.674 -1007.68 GPRESSAVG: 3896100 623.595 -5.6521 219.179 -6.14702 310.366 97.3871 229.211 100.169 -1005.73 ENERGY: 3896100 6340.7818 12186.8855 5014.4658 233.9074 -113656.0617 1324.5917 2.7817 0.0000 35050.6726 -53501.9754 307.0922 -88552.6479 -53317.3552 307.8764 -12272.5528 -122.7844 457114.4708 -21.7195 -23.9215 SMD 3896200 -6.64515 -7.12796 -33.3786 0 0 -71.3564 PRESSURE: 3896200 -11329.2 80.6405 488.201 80.6405 -11911.6 52.5526 486.65 45.2961 -13197.7 GPRESSURE: 3896200 937.313 -50.4947 347.729 72.7624 322.867 65.5805 65.189 68.822 -1363.69 PRESSAVG: 3896200 713.122 0.334661 176.854 0.334661 432.48 59.3123 175.125 57.7528 -1040.04 GPRESSAVG: 3896200 705.942 7.48483 185.99 -0.891569 437.746 62.7327 179.449 52.115 -1042.84 ENERGY: 3896200 6320.8028 12189.8675 4992.6564 229.7074 -113500.7618 1253.7498 1.2674 0.0000 35041.6516 -53471.0589 307.0132 -88512.7104 -53286.1811 307.3879 -12146.1768 -34.5044 457669.0178 35.1868 33.6160 LDB: ============= START OF LOAD BALANCING ============== 3019.3 LDB: ============== END OF LOAD BALANCING =============== 3019.3 SMD 3896300 -6.73381 -7.23592 -33.7181 -0 -0 46.2548 PRESSURE: 3896300 -12009.3 65.1426 430.754 65.1426 -11495.4 188.11 439.356 187.147 -12836.4 GPRESSURE: 3896300 420.115 -66.2905 239.413 -9.89784 388.511 22.7924 -50.1714 -6.8992 -973.201 PRESSAVG: 3896300 614.899 19.6585 142.838 19.6585 450.027 115.906 147.579 110.839 -1136.99 GPRESSAVG: 3896300 623.39 6.59668 144.011 27.5088 451.699 117.844 132.989 117.729 -1134.95 ENERGY: 3896300 6326.7990 12341.9263 5059.2712 257.8481 -113675.0900 1146.6207 2.2256 0.0000 35121.2438 -53419.1553 307.7105 -88540.3991 -53234.9208 307.3017 -12113.7031 -54.8582 455833.1689 -24.0216 -19.9551 LDB: ============= START OF LOAD BALANCING ============== 3021.67 LDB: TIME 3021.67 LOAD: AVG 1.62483 MAX 1.67754 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3392 LDB: TIME 3021.67 LOAD: AVG 1.62483 MAX 1.67754 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3392 LDB: ============== END OF LOAD BALANCING =============== 3021.67 SMD 3896400 -6.82491 -7.14049 -34.2198 -0 -0 220.172 PRESSURE: 3896400 -11560.3 161.747 87.3277 161.747 -11450.9 4.52712 86.3977 3.25097 -13010 GPRESSURE: 3896400 724.198 290.53 115.311 125.928 543.334 255.294 142.801 50.8129 -1102.61 PRESSAVG: 3896400 654.213 -17.8801 154.77 -17.8801 478.375 -43.2397 158.162 -45.8377 -1106.81 GPRESSAVG: 3896400 654.857 -10.6681 165.64 -15.5 474.05 -32.8425 157.635 -43.6956 -1112.81 ENERGY: 3896400 6386.7282 12150.9862 5067.3473 248.5580 -113812.0085 1302.6042 2.1521 0.0000 35215.3869 -53438.2457 308.5353 -88653.6325 -53251.9564 308.7571 -12007.0807 54.9737 456603.5467 8.5917 5.3670 SMD 3896500 -6.72734 -6.90108 -33.4922 0 0 -32.9411 PRESSURE: 3896500 -11761.8 -422.198 -201.647 -422.198 -11201.6 295.494 -205.8 287.331 -13344.9 GPRESSURE: 3896500 876.18 -95.6802 -247.437 -97.1523 801.301 216.974 -140.759 494.748 -1369.13 PRESSAVG: 3896500 736.485 -44.6472 112.466 -44.6472 377.969 29.3254 111.061 26.2102 -1089.62 GPRESSAVG: 3896500 745.476 -42.1893 107.682 -51.4907 386.125 18.5991 112.078 25.8457 -1083.62 ENERGY: 3896500 6416.8996 12198.0400 5088.1570 229.6216 -113560.3054 1186.7142 2.2439 0.0000 34917.8324 -53520.7965 305.9283 -88438.6290 -53340.5173 307.2528 -12102.7604 102.7838 456217.3306 8.2766 15.9951 SMD 3896600 -6.75301 -7.15107 -33.0254 0 0 -195.439 PRESSURE: 3896600 -11639.8 -231.632 -71.7869 -231.632 -12072.1 151.485 -71.3664 139.251 -12682.3 GPRESSURE: 3896600 1234.05 -156.435 160.476 -62.5172 488.891 275.466 -129.313 93.3235 -606.222 PRESSAVG: 3896600 752.521 -11.7625 83.8844 -11.7625 306.963 77.4319 82.8415 69.4086 -1113.99 GPRESSAVG: 3896600 750.751 -18.9798 76.8382 -3.94205 303.505 75.2021 80.6234 66.1387 -1115.74 ENERGY: 3896600 6359.6848 12309.5652 4970.9230 239.2156 -113925.2619 1415.4692 2.0660 0.0000 35152.7130 -53475.6251 307.9862 -88628.3381 -53290.2259 307.8767 -12131.4029 372.2382 454986.1162 -18.1672 -20.4935 SMD 3896700 -6.72645 -7.37452 -33.3812 0 0 -72.2001 PRESSURE: 3896700 -12646.1 79.4019 -97.5932 79.4019 -12930.1 214.092 -91.1289 209.26 -13745.8 GPRESSURE: 3896700 363.318 208.023 -104.349 66.5211 -90.6568 25.5685 56.3435 174.842 -1447.53 PRESSAVG: 3896700 859.123 -41.1995 87.6132 -41.1995 264.791 15.4104 92.1103 7.8663 -1019.42 GPRESSAVG: 3896700 854.646 -35.0563 90.1131 -47.2634 258.225 24.673 99.5056 1.03697 -1018.93 ENERGY: 3896700 6465.2757 12302.3300 5053.4821 265.1590 -113284.2665 1003.7027 0.5279 0.0000 34754.7218 -53439.0673 304.4993 -88193.7891 -53264.9512 308.3318 -13107.3315 -391.6232 456851.1542 34.8313 31.3147 SMD 3896800 -6.76976 -7.35283 -34.1824 -0 -0 205.81 PRESSURE: 3896800 -12100.5 -192.262 -8.56968 -192.262 -12564 -37.2239 1.3341 -46.4747 -13709.4 GPRESSURE: 3896800 396.138 -56.5782 -203.812 -95.1919 205.77 32.2116 -196.899 17.8087 -1429.23 PRESSAVG: 3896800 698.872 -8.80618 93.7697 -8.80618 346.26 147.891 101.882 140.317 -1055.73 GPRESSAVG: 3896800 694.723 -22.0786 91.0648 -7.00202 345.271 145.455 98.894 151.001 -1051.91 ENERGY: 3896800 6409.5936 12224.6477 5034.5966 246.3033 -113775.2154 1297.2333 1.4417 0.0000 35097.2456 -53464.1535 307.5002 -88561.3991 -53277.1997 307.8141 -12791.3343 -275.7729 455927.0627 -3.5307 -3.9728 SMD 3896900 -6.72176 -7.64656 -33.9797 -0 -0 135.019 PRESSURE: 3896900 -11387.3 -373.612 -160.924 -373.612 -11269.5 165.091 -156.019 160.097 -12912.2 GPRESSURE: 3896900 801.535 -238.219 -235.16 -163.514 1034.95 164.969 -291.596 -121.478 -771.238 PRESSAVG: 3896900 716.363 -31.3575 176.338 -31.3575 363.524 86.4267 181.702 77.6957 -1059.85 GPRESSAVG: 3896900 703.939 -25.6108 179.419 -26.1225 361.099 87.5212 178.915 76.1739 -1063.68 ENERGY: 3896900 6316.7013 12344.3520 5048.4350 256.6795 -113968.8875 1497.6460 0.9337 0.0000 35058.1363 -53446.0037 307.1576 -88504.1400 -53263.6086 308.2189 -11856.3177 355.0833 455560.7217 6.6796 0.4515 SMD 3897000 -6.56935 -8.01072 -33.4701 0 0 -42.3338 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3897000 -11273.3 -358.478 -76.6376 -358.478 -11893.9 23.505 -67.802 30.0148 -12903.4 GPRESSURE: 3897000 1130.99 -5.06489 33.5297 -220.932 339.847 108.183 -19.2456 -56.5923 -879.595 PRESSAVG: 3897000 636.416 -164.972 11.5815 -164.972 316.624 56.5049 18.3691 57.769 -963.85 GPRESSAVG: 3897000 645.001 -162.501 13.5949 -159.317 328.17 44.3217 30.7957 54.24 -972.941 TIMING: 3897000 CPU: 3029.88, 0.0234634/step Wall: 3029.88, 0.0234634/step, 0.671313 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3897000 6417.8824 12165.7693 5043.7682 273.1455 -113849.9917 1414.3337 2.6591 0.0000 35120.5173 -53411.9162 307.7041 -88532.4335 -53225.4503 308.4630 -12023.5706 197.0807 455197.1729 -3.6035 0.0768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3897000 WRITING COORDINATES TO DCD FILE AT STEP 3897000 WRITING COORDINATES TO RESTART FILE AT STEP 3897000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3897000 FINISHED WRITING RESTART VELOCITIES SMD 3897100 -6.42369 -8.21772 -33.56 0 0 -11.4502 PRESSURE: 3897100 -10876.7 10.0726 76.3599 10.0726 -11618.9 -80.4302 82.044 -79.5919 -13223.7 GPRESSURE: 3897100 972.3 115.69 -31.3852 142.353 326.585 -39.1511 117.886 -27.0916 -1069.19 PRESSAVG: 3897100 847.21 -174.693 23.4302 -174.693 351.077 -66.4725 31.0455 -62.4187 -1116.43 GPRESSAVG: 3897100 845.197 -175.727 23.6339 -179.46 344.058 -58.0216 25.5714 -63.0962 -1108.58 ENERGY: 3897100 6451.4944 12250.5506 5069.0033 275.8009 -113369.7647 1064.5344 1.1405 0.0000 34969.7965 -53287.4442 306.3836 -88257.2406 -53107.9190 307.5552 -11906.4304 76.5636 456866.0629 27.2846 26.8912 SMD 3897200 -6.21681 -7.87866 -33.9963 -0 -0 139.746 PRESSURE: 3897200 -11533.4 -573.126 292.95 -573.126 -11619.8 -105.724 305.724 -100.572 -13310.4 GPRESSURE: 3897200 795.715 -447.593 206.395 -337.475 591.689 34.1269 357.313 -36.5224 -1164.5 PRESSAVG: 3897200 658.41 -135.464 90.2216 -135.464 363.541 96.6338 97.412 98.7397 -1078.05 GPRESSAVG: 3897200 665.358 -136.617 83.9817 -139.044 360.558 96.4689 100.143 101.27 -1080.11 ENERGY: 3897200 6393.5782 12271.5851 5057.0857 250.4702 -113926.0282 1497.2270 1.5181 0.0000 35096.6989 -53357.8650 307.4954 -88454.5639 -53177.5219 308.7017 -12154.5393 74.3029 456206.2509 -18.6996 -18.0649 SMD 3897300 -5.95764 -7.52133 -33.6591 -0 -0 22.2701 PRESSURE: 3897300 -11364.6 -403.257 -26.3961 -403.257 -11860.7 195.922 -21.5562 199.137 -13271 GPRESSURE: 3897300 798.95 -185.577 -16.0944 -241.233 323.457 70.5267 172.639 54.5941 -1159.57 PRESSAVG: 3897300 770.127 -202.026 82.186 -202.026 317.111 -6.87217 92.1433 -7.058 -1082.24 GPRESSAVG: 3897300 757.29 -189.53 78.2009 -204.941 329.376 -5.4791 101.519 -9.82081 -1084.82 ENERGY: 3897300 6477.6887 12213.3780 5062.3744 237.4468 -113908.4062 1388.2541 0.8481 0.0000 35101.1296 -53427.2865 307.5343 -88528.4161 -53245.4704 308.2716 -12165.4322 -12.3891 455302.0012 1.6643 0.6148 SMD 3897400 -5.78359 -7.80673 -33.7199 -0 -0 43.0321 PRESSURE: 3897400 -11508.7 -148.536 159.776 -148.536 -11598.9 -40.0519 161.753 -39.7659 -13304 GPRESSURE: 3897400 517.352 -55.6961 269.033 194.699 465.798 -103.815 30.097 3.68364 -1249.32 PRESSAVG: 3897400 816.65 -110.59 -11.7445 -110.59 458.171 36.94 -10.3033 39.4695 -1238.24 GPRESSAVG: 3897400 823.351 -117.721 -1.50319 -111.373 450.682 31.219 -20.0436 41.6028 -1244.32 ENERGY: 3897400 6376.2187 12241.5197 5023.1837 263.2960 -113809.0222 1304.6766 1.5020 0.0000 35098.8189 -53499.8067 307.5140 -88598.6256 -53313.5452 308.8777 -12137.2055 -88.7226 455878.1812 12.1944 9.9031 SMD 3897500 -5.4362 -7.9402 -33.1328 0 0 -161.266 PRESSURE: 3897500 -11874.2 -288.989 -152.595 -288.989 -11490.2 -349.592 -143.73 -340.82 -13335.6 GPRESSURE: 3897500 196.795 -198.45 35.069 -179.546 403.235 -227.765 83.9467 -169.566 -1502.15 PRESSAVG: 3897500 657.522 -113.721 5.30416 -113.721 515.39 -40.3026 11.4665 -33.9702 -1127.06 GPRESSAVG: 3897500 667.438 -128.093 -1.49489 -104.584 512.524 -29.361 14.4481 -33.5041 -1124.57 ENERGY: 3897500 6471.8692 12247.2547 4993.7522 246.3381 -113561.1916 1169.1247 3.4985 0.0000 35027.4408 -53401.9133 306.8887 -88429.3541 -53213.9983 308.4590 -12233.3459 -300.7051 456496.0491 15.2853 18.4632 SMD 3897600 -5.07087 -8.13017 -33.5376 0 0 -20.9969 PRESSURE: 3897600 -11232.7 -80.8231 369.002 -80.8231 -11995 -270.627 378.066 -268.989 -13184.3 GPRESSURE: 3897600 614.855 -14.4967 294.265 -94.0339 250.176 -280.359 288.921 -316.291 -1113.81 PRESSAVG: 3897600 747.105 -22.3572 1.60309 -22.3572 343.468 -5.96809 7.09243 -2.56933 -1121.37 GPRESSAVG: 3897600 737.877 -4.32749 6.70596 -29.4648 353.146 -12.7245 7.8418 -4.22425 -1111.07 ENERGY: 3897600 6373.3378 12202.4598 4989.5938 238.5783 -113584.8906 1134.5510 3.8820 0.0000 35306.7842 -53335.7037 309.3361 -88642.4879 -53143.1598 307.7413 -12137.3254 -82.9278 456615.2559 -10.2654 -6.6832 SMD 3897700 -4.85533 -8.15625 -33.0708 0 0 -183.498 PRESSURE: 3897700 -12070.6 -396.908 115.14 -396.908 -11590.2 98.3141 122.537 106.586 -13169.4 GPRESSURE: 3897700 423.079 -184.763 150.289 -433.964 540.26 193.54 80.0043 154.905 -1035.62 PRESSAVG: 3897700 709.027 -113.941 144.208 -113.941 371.582 2.00212 154.805 5.2583 -1076.66 GPRESSAVG: 3897700 715.036 -121.203 135.536 -107.567 375.513 3.58493 150.586 -0.229707 -1084.49 ENERGY: 3897700 6312.9728 12187.0113 5005.7591 262.2690 -113487.7380 1138.5055 3.0822 0.0000 35270.0158 -53308.1222 309.0139 -88578.1380 -53118.7463 308.1826 -12276.7425 -24.0950 456258.0593 1.3157 2.0198 SMD 3897800 -4.92507 -7.47417 -33.3139 0 0 -99.4036 PRESSURE: 3897800 -12050.4 156.624 131.426 156.624 -11786 -14.1548 136.978 -15.5065 -13323.8 GPRESSURE: 3897800 285.928 79.3773 142.25 -18.2151 714.13 75.5876 -109.502 64.0982 -921.573 PRESSAVG: 3897800 636.785 -158.726 214.556 -158.726 416.784 10.8914 219.593 16.5883 -1172.51 GPRESSAVG: 3897800 636.11 -151.799 219.989 -163.545 415.25 6.09997 222.164 21.8771 -1166.77 ENERGY: 3897800 6347.8994 12224.0752 4978.3741 247.8222 -113702.1610 1307.8323 2.1961 0.0000 35187.1978 -53406.7638 308.2883 -88593.9616 -53219.6978 308.5927 -12386.7396 26.1614 455016.1346 -39.6463 -38.4710 SMD 3897900 -4.94088 -7.32274 -33.1046 0 0 -172.436 PRESSURE: 3897900 -11040.6 -101.232 485.821 -101.232 -11724.4 -114.661 488.79 -123.147 -13477.2 GPRESSURE: 3897900 844.509 -131.664 289.855 -133.726 444.398 -178.438 522.778 -101.62 -1123.56 PRESSAVG: 3897900 627.101 -11.2276 203.908 -11.2276 530.048 93.2326 208.439 88.7798 -1101.95 GPRESSAVG: 3897900 621.314 -24.7729 203.1 -4.69132 524.531 91.0557 211.771 85.5235 -1100.49 ENERGY: 3897900 6327.6609 12428.4518 4990.1272 246.7438 -113388.9514 999.8090 1.6868 0.0000 34958.3998 -53436.0722 306.2838 -88394.4719 -53252.0000 307.7767 -12080.7093 55.1140 455790.9306 18.3986 15.1182 SMD 3898000 -5.19167 -7.57085 -33.0876 0 0 -178.7 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3898000 -11885.8 47.198 552.2 47.198 -11828.9 -431.146 555.302 -436.574 -13771.1 GPRESSURE: 3898000 315.926 101.946 286.575 -39.6553 516.281 -421.92 328.327 -462.64 -1404.99 PRESSAVG: 3898000 737.05 -75.3814 232.474 -75.3814 398.273 -68.6866 234.312 -75.5888 -1133.58 GPRESSAVG: 3898000 736.287 -65.8018 231.362 -79.4236 401.195 -65.5946 239.102 -64.0246 -1135.04 TIMING: 3898000 CPU: 3053.4, 0.0235137/step Wall: 3053.4, 0.0235137/step, 0.66622 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3898000 6358.0575 12240.9705 4974.4464 242.5293 -113751.0166 1226.1127 2.5132 0.0000 35338.3939 -53367.9931 309.6130 -88706.3870 -53181.5592 308.0787 -12495.2873 -190.9268 455484.5522 0.5808 0.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3898000 WRITING COORDINATES TO DCD FILE AT STEP 3898000 WRITING COORDINATES TO RESTART FILE AT STEP 3898000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3898000 FINISHED WRITING RESTART VELOCITIES SMD 3898100 -5.39539 -7.94243 -33.2552 0 0 -120.812 PRESSURE: 3898100 -11430 -35.3891 379.596 -35.3891 -11946.2 -6.12206 385.854 -0.964823 -13115.4 GPRESSURE: 3898100 506.637 21.973 299.393 -81.9252 504.34 124.384 123.677 4.48625 -1005.66 PRESSAVG: 3898100 722.739 -22.7217 236.348 -22.7217 358.94 -15.0905 239.241 -16.5941 -1068.62 GPRESSAVG: 3898100 730.325 -20.4095 232.579 -16.3882 358.025 -15.9574 229.359 -30.6362 -1070.95 ENERGY: 3898100 6371.8110 12472.2361 5027.5228 257.8693 -113479.3677 1119.2767 3.7632 0.0000 34919.7505 -53307.1381 305.9451 -88226.8886 -53116.6933 307.9959 -12163.8505 1.7707 455768.9297 4.3529 5.8011 SMD 3898200 -5.31349 -7.86998 -33.4349 0 0 -58.7377 PRESSURE: 3898200 -11106.3 56.6262 -69.8401 56.6262 -11033.2 49.9977 -56.3353 40.4409 -12807 GPRESSURE: 3898200 1359.82 1.15626 193.738 -73.2798 1273.42 36.2691 -25.2919 7.46147 -604.08 PRESSAVG: 3898200 692.2 -3.72676 90.5409 -3.72676 347.342 77.7346 100.841 77.1044 -1094.42 GPRESSAVG: 3898200 687.607 -8.24775 89.3837 -15.3395 347.934 79.6043 103.221 81.7758 -1094.49 ENERGY: 3898200 6368.4586 12312.1886 5001.0637 235.1897 -113677.4464 1376.8247 6.7013 0.0000 35038.6827 -53338.3371 306.9871 -88377.0197 -53157.2634 307.7491 -11648.8249 676.3873 455214.6951 -18.2918 -19.6507 SMD 3898300 -5.22113 -8.05634 -33.301 0 0 -105.614 PRESSURE: 3898300 -11876.5 -181.94 97.59 -181.94 -12008.3 -475.15 108.157 -481.828 -13228.3 GPRESSURE: 3898300 635.726 -142.384 187.827 -72.2916 554.886 -443.958 39.5846 -185.76 -1133.11 PRESSAVG: 3898300 734.901 -59.8689 111.882 -59.8689 405.13 14.8217 123.588 7.84029 -1134.07 GPRESSAVG: 3898300 737.5 -61.0504 107.96 -59.004 402.831 14.6713 132.521 12.1413 -1137.26 ENERGY: 3898300 6390.0872 12330.0051 5018.3540 238.9162 -113553.6049 1235.8016 5.5330 0.0000 35019.8388 -53315.0690 306.8220 -88334.9078 -53130.2614 308.9647 -12371.0430 19.1667 455129.9346 1.9853 1.0226 SMD 3898400 -5.18814 -8.13935 -33.1048 0 0 -174.104 PRESSURE: 3898400 -12142.7 -257.526 59.4796 -257.526 -12126.4 107.165 73.7703 99.0079 -13311.5 GPRESSURE: 3898400 312.634 -239.031 -106.377 -121.048 451.825 84.7918 63.629 88.466 -1139.65 PRESSAVG: 3898400 690.938 81.4569 1.58643 81.4569 330.306 25.9665 14.832 18.5914 -1048.39 GPRESSAVG: 3898400 682.565 78.7288 15.6462 81.9479 341.273 30.5317 -0.860364 23.0423 -1046.35 ENERGY: 3898400 6341.5730 12347.3683 5018.6802 253.3877 -113650.0984 1167.3421 4.5514 0.0000 35141.1248 -53376.0709 307.8847 -88517.1957 -53188.4949 308.1689 -12526.8899 -125.0631 455106.7337 -9.0489 -7.5034 SMD 3898500 -5.06418 -8.04157 -33.3738 0 0 -81.0076 PRESSURE: 3898500 -11813.7 -84.1939 -0.093067 -84.1939 -11968.8 -426.347 9.29511 -425.712 -13038.1 GPRESSURE: 3898500 445.777 -114.791 -45.3023 -8.11032 154.642 -133.449 -163.428 -523.598 -930.442 PRESSAVG: 3898500 646.691 -8.60512 -23.4454 -8.60512 417.004 -28.0993 -11.2425 -30.1953 -1001.94 GPRESSAVG: 3898500 645.793 -14.6539 -28.7059 -0.757798 407.038 -28.7047 -7.50199 -28.7504 -999.155 ENERGY: 3898500 6456.0080 12276.8615 4997.3504 239.5326 -113587.9974 1039.9572 3.5175 0.0000 35159.8271 -53414.9430 308.0485 -88574.7702 -53230.4751 308.0259 -12273.5523 -110.0075 455196.5248 20.5844 17.8920 SMD 3898600 -5.13615 -7.42449 -33.7394 -0 -0 45.6574 PRESSURE: 3898600 -11111.2 -73.6498 216.76 -73.6498 -11943.6 41.4725 223.485 41.4795 -13014.6 GPRESSURE: 3898600 1099.86 -263.917 155.63 -158.82 454.96 89.88 -52.8029 -68.4473 -912.697 PRESSAVG: 3898600 677.829 -37.4011 46.5986 -37.4011 365.654 -34.975 54.7324 -33.9874 -1000.57 GPRESSAVG: 3898600 684.111 -21.2723 52.082 -49.2646 355.584 -40.0129 54.8061 -41.7928 -1000.47 ENERGY: 3898600 6414.4347 12269.8576 5034.6131 259.8201 -113987.6680 1374.1290 5.5632 0.0000 35291.8094 -53337.4410 309.2049 -88629.2504 -53150.5182 309.3159 -12023.1057 214.0405 454081.8126 14.3053 13.0758 SMD 3898700 -5.4695 -7.21641 -33.94 -0 -0 114.999 PRESSURE: 3898700 -11412 -4.70599 -131.509 -4.70599 -11968.4 -179.478 -127.753 -181.157 -12842.9 GPRESSURE: 3898700 584.279 -178.018 191.493 -48.7481 375.055 -152.766 -41.3061 -5.24471 -1001.64 PRESSAVG: 3898700 727.754 -75.897 2.46251 -75.897 397.021 -42.108 8.12053 -42.493 -1189.78 GPRESSAVG: 3898700 731.491 -82.1328 2.35517 -71.3972 409.878 -27.982 9.81859 -46.4624 -1197.17 ENERGY: 3898700 6507.8352 12299.7102 4999.6968 248.8214 -113879.6663 1226.4916 5.7623 0.0000 35112.1386 -53479.2102 307.6307 -88591.3488 -53296.2147 309.0458 -12074.4299 -14.1024 454236.0008 -21.6699 -18.5988 SMD 3898800 -6.49133 -7.00477 -33.7107 -0 -0 34.9668 PRESSURE: 3898800 -11755.6 233.787 -193.298 233.787 -12190.3 105.297 -191.105 112.791 -13727.1 GPRESSURE: 3898800 245.658 88.0598 -54.9486 41.8669 -10.9554 55.6812 -49.4658 125.176 -1680.56 PRESSAVG: 3898800 812.108 -22.6494 115.816 -22.6494 354.576 -119.203 119.939 -112.736 -1202.09 GPRESSAVG: 3898800 805.714 -28.5901 109.048 -24.0416 355.746 -131.549 131.931 -111.986 -1193.22 ENERGY: 3898800 6409.0873 12320.6087 4963.6361 247.9578 -113536.0778 1009.7255 4.8327 0.0000 35117.4619 -53462.7676 307.6774 -88580.2295 -53276.8489 308.1039 -12557.6879 -481.9520 454699.3504 -11.8025 -10.5883 SMD 3898900 -6.62504 -6.59063 -33.8363 -0 -0 78.2797 PRESSURE: 3898900 -11539.3 114.897 13.4797 114.897 -12199.5 -23.9117 18.7271 -9.82078 -13724 GPRESSURE: 3898900 607.834 102.771 131.259 92.6429 189.271 -0.697602 91.7232 122.933 -1437.86 PRESSAVG: 3898900 824.641 -59.0102 46.1359 -59.0102 484.392 34.0825 49.0926 44.5785 -1211.42 GPRESSAVG: 3898900 828.013 -61.7382 48.0455 -58.378 483.486 40.4761 39.8858 39.5184 -1207.79 ENERGY: 3898900 6406.2454 12433.0970 4986.8520 232.9980 -113498.1351 1055.7641 5.5851 0.0000 35051.7155 -53325.8782 307.1013 -88377.5936 -53143.4662 309.0231 -12487.5998 -213.5847 455044.4844 32.5369 34.5701 SMD 3899000 -6.71908 -6.00933 -33.855 -0 -0 84.4041 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3899000 -10992.3 -143.955 183.457 -143.955 -11767.5 -318.494 186.774 -315.384 -13377.6 GPRESSURE: 3899000 1244.3 -51.5289 320.246 -100.562 615.346 -34.8557 211.463 48.2967 -1003.87 PRESSAVG: 3899000 660.963 -142.767 27.9902 -142.767 448.205 -97.8466 32.0606 -87.8145 -1192.01 GPRESSAVG: 3899000 661.156 -136.365 21.3735 -150.632 449.626 -96.4277 29.9585 -88.5496 -1194.03 TIMING: 3899000 CPU: 3077.04, 0.0236372/step Wall: 3077.04, 0.0236372/step, 0.663156 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3899000 6419.8655 12177.4200 5002.4509 231.0329 -113476.1460 1177.7948 3.7920 0.0000 35201.8298 -53261.9601 308.4165 -88463.7899 -53082.2171 308.7497 -12045.7900 285.2595 454622.6298 -27.6140 -27.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3899000 WRITING COORDINATES TO DCD FILE AT STEP 3899000 WRITING COORDINATES TO RESTART FILE AT STEP 3899000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3899000 FINISHED WRITING RESTART VELOCITIES SMD 3899100 -6.39339 -5.99968 -33.9834 -0 -0 128.664 PRESSURE: 3899100 -12005 -144.205 -166.105 -144.205 -12270.2 -336.327 -157.635 -340.168 -14272.1 GPRESSURE: 3899100 432.903 -4.86523 -2.59091 72.8167 323.222 -147.796 -50.7902 -311.242 -1443.44 PRESSAVG: 3899100 701.721 -0.664121 111.252 -0.664121 519.275 -42.0788 115.927 -43.3718 -1173.43 GPRESSAVG: 3899100 701.863 -0.496027 124.96 15.3608 514.002 -52.3417 112.956 -32.9434 -1171.47 ENERGY: 3899100 6514.2902 12175.6782 5046.3502 258.4975 -113516.1553 1186.0382 3.4699 0.0000 35076.5296 -53255.3015 307.3187 -88331.8311 -53071.0475 308.1636 -12849.0843 -229.1056 455292.3399 15.8550 14.7986 SMD 3899200 -6.5497 -6.03908 -34.0604 -0 -0 155.083 PRESSURE: 3899200 -11626.7 -64.5846 208.615 -64.5846 -11748.2 -58.1148 211.689 -56.9953 -13898.9 GPRESSURE: 3899200 792.108 -200.113 112.554 -172.877 753.129 56.9251 317.399 240.638 -1499.42 PRESSAVG: 3899200 753.443 -4.48101 48.8009 -4.48101 548.383 47.1706 52.628 46.7526 -1270.76 GPRESSAVG: 3899200 750.792 -13.9745 33.5096 -4.23188 548.851 53.6888 60.572 45.9505 -1267.99 ENERGY: 3899200 6381.2196 12337.2140 4974.1678 234.0563 -113881.3362 1383.0422 3.0292 0.0000 35246.5941 -53322.0130 308.8087 -88568.6072 -53133.4621 309.7122 -12424.5876 15.2718 453976.0774 10.3536 10.5506 SMD 3899300 -6.44496 -5.93418 -34.2036 -0 -0 204.492 PRESSURE: 3899300 -11202.6 -80.1611 154.151 -80.1611 -11057.1 -345.878 157.412 -350.656 -13174 GPRESSURE: 3899300 972.666 -295.073 239.96 -336.247 777.945 68.3126 42.6539 -121.876 -1073.91 PRESSAVG: 3899300 746.811 19.0714 114.457 19.0714 438.521 30.5026 116.339 28.4169 -1161.7 GPRESSAVG: 3899300 742.168 32.1659 126.403 5.82205 429.86 35.0893 116.115 28.3135 -1175.13 ENERGY: 3899300 6326.6087 12187.5439 5003.8855 264.1550 -113492.3495 1146.7230 3.2727 0.0000 35233.6403 -53326.5203 308.6952 -88560.1607 -53134.5045 308.9027 -11811.2435 225.5664 455228.6562 7.8760 -1.0350 SMD 3899400 -6.47648 -6.14494 -34.1596 -0 -0 188.829 PRESSURE: 3899400 -11857.5 -365.742 69.6808 -365.742 -11291.9 -56.5003 85.4424 -67.147 -13101.4 GPRESSURE: 3899400 431.475 -307.086 -37.5813 -252.259 580.933 88.2696 -71.8575 -135.187 -1124.11 PRESSAVG: 3899400 591.72 -125.777 122.076 -125.777 482.749 42.645 130.692 37.2565 -1090.34 GPRESSAVG: 3899400 595.31 -133.042 124.698 -113.799 486.73 29.5741 131.513 29.2288 -1082.71 ENERGY: 3899400 6380.8282 12295.2310 4966.3769 234.1168 -113644.2100 1205.3624 4.6244 0.0000 35282.2285 -53275.4418 309.1209 -88557.6703 -53086.3667 308.9731 -12083.6029 -37.2330 455277.0518 -5.2906 -0.2231 SMD 3899500 -6.95439 -6.24596 -34.2451 -0 -0 218.215 PRESSURE: 3899500 -11815.8 -140.611 282.928 -140.611 -11419.4 285.833 293.234 271.502 -12888.8 GPRESSURE: 3899500 515.82 77.4397 313.755 29.9197 501.47 204.022 148.92 274.05 -798.454 PRESSAVG: 3899500 567.233 -85.579 81.8167 -85.579 452.972 41.0984 95.2686 31.4802 -1023.22 GPRESSAVG: 3899500 578.647 -86.7265 79.4598 -85.1221 450.003 40.3013 89.7666 44.1488 -1019.33 ENERGY: 3899500 6290.7050 12270.4145 4981.3478 235.3600 -113899.9348 1355.3831 3.1319 0.0000 35360.5007 -53403.0918 309.8067 -88763.5925 -53208.4609 309.4113 -12041.3151 72.9452 455498.1021 -1.0040 3.1059 SMD 3899600 -6.87408 -6.87901 -33.9209 -0 -0 105.221 PRESSURE: 3899600 -11463.6 -284.856 48.4592 -284.856 -11450.4 195.093 56.782 182.47 -12666.8 GPRESSURE: 3899600 869.64 -301.009 36.4236 -180.045 600.912 258.134 12.7832 253.883 -813.879 PRESSAVG: 3899600 607.855 -102.569 55.025 -102.569 373.614 119.534 64.9274 107.508 -1049.28 GPRESSAVG: 3899600 599.711 -92.9088 49.9617 -109.866 384.953 119.468 64.7091 98.8133 -1059.52 ENERGY: 3899600 6339.5088 12215.4990 5045.8019 243.5761 -113540.8357 1188.1927 2.5928 0.0000 35133.4352 -53372.2292 307.8173 -88505.6643 -53187.7318 308.1622 -11860.2540 218.8912 456077.9112 -22.6040 -24.9514 SMD 3899700 -6.76806 -7.1267 -33.7487 -0 -0 45.0644 PRESSURE: 3899700 -11961.7 -359.447 348.04 -359.447 -12051.3 -70.6288 363.145 -84.3727 -13729.5 GPRESSURE: 3899700 258.699 -182.879 30.7268 -363.571 14.7589 143.13 229.956 85.6598 -1490.69 PRESSAVG: 3899700 779.08 -126.305 76.4642 -126.305 468.445 72.6973 88.3939 57.7891 -1171.66 GPRESSAVG: 3899700 779.45 -137.291 75.3834 -120.852 463.197 73.634 90.9675 67.9079 -1166.96 ENERGY: 3899700 6440.8321 12083.3850 5007.2172 236.5673 -113622.4860 1141.9646 2.6007 0.0000 35295.8376 -53414.0815 309.2402 -88709.9191 -53230.0537 308.4358 -12580.8213 -405.7449 455809.9531 25.2871 25.2277 SMD 3899800 -7.00908 -6.99951 -33.6202 -0 -0 0.0812036 PRESSURE: 3899800 -11422.1 -27.2299 159.538 -27.2299 -11463 -83.2634 174.65 -97.4257 -12648.7 GPRESSURE: 3899800 876.994 146.49 92.6636 21.4813 756.114 -104.994 128.216 -94.8561 -673.179 PRESSAVG: 3899800 657.636 -46.0531 49.8676 -46.0531 312.44 -54.6562 63.7887 -70.0641 -987.965 GPRESSAVG: 3899800 660.245 -41.9062 60.3333 -62.069 314.586 -44.5101 63.4442 -76.4406 -987.443 ENERGY: 3899800 6325.7764 12183.5604 5063.2541 233.0434 -113596.7267 1131.6294 3.6521 0.0000 35226.9789 -53428.8319 308.6369 -88655.8109 -53244.3615 307.8599 -11844.5980 319.9766 455544.4063 -5.9633 -4.2041 SMD 3899900 -6.78342 -7.14324 -34.0995 -0 -0 166.238 PRESSURE: 3899900 -11214.8 -19.2352 252.851 -19.2352 -12303.3 -69.8419 275.813 -80.0771 -13470.5 GPRESSURE: 3899900 950.487 149.883 300.262 95.7492 455.516 -57.7717 204.44 -114.717 -1157.66 PRESSAVG: 3899900 732.482 -103.287 37.346 -103.287 441.29 67.118 54.4104 56.8745 -1227.15 GPRESSAVG: 3899900 733.151 -96.1842 39.7906 -92.7723 445.788 61.0254 58.6559 57.7112 -1225.29 ENERGY: 3899900 6430.1761 12206.2840 5001.6791 248.8395 -113781.8623 1425.6490 4.8615 0.0000 35168.6962 -53295.6771 308.1262 -88464.3732 -53121.0532 309.1626 -12329.5325 82.7811 455568.9127 -17.7918 -15.4496 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3900000 -6.9134 -7.47205 -33.8262 -0 -0 70.9378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3900000 -11564.7 46.3828 181.246 46.3828 -11930.2 126.092 193.96 116.022 -13738.8 GPRESSURE: 3900000 860.818 211.841 259.673 78.3619 475.673 318.793 178.263 179.234 -1229.27 PRESSAVG: 3900000 841.307 35.3789 101.965 35.3789 368.045 32.9147 119.327 23.6387 -1133.35 GPRESSAVG: 3900000 838.121 25.1424 100.782 41.571 358.825 27.6949 112.376 29.1881 -1135.18 TIMING: 3900000 CPU: 3100.65, 0.0236156/step Wall: 3100.65, 0.0236156/step, 0.655988 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900000 6395.8258 12294.5423 5028.8161 247.6343 -113679.1303 1311.2155 2.6273 0.0000 35061.0697 -53337.3993 307.1833 -88398.4691 -53150.5807 309.4882 -12411.2293 35.7398 455691.1851 25.3345 20.5896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 WRITING COORDINATES TO DCD FILE AT STEP 3900000 WRITING COORDINATES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART VELOCITIES SMD 3900100 -7.00551 -7.0402 -33.5856 0 0 -12.9905 PRESSURE: 3900100 -11492.4 207.684 -214.82 207.684 -12509.4 289.432 -201.796 278.891 -13107.8 GPRESSURE: 3900100 600.735 31.4274 11.3649 42.6904 -171.471 264.678 -65.9558 268.506 -1004.14 PRESSAVG: 3900100 786.359 19.2104 63.2075 19.2104 410.76 -70.8534 75.2177 -82.0154 -1201.15 GPRESSAVG: 3900100 788.91 14.584 52.678 6.74051 411.058 -71.2582 82.3566 -85.9277 -1204.14 ENERGY: 3900100 6351.3696 12164.1134 5051.5741 251.8104 -113596.8323 1183.4894 3.2246 0.0000 35178.9618 -53412.2892 308.2162 -88591.2509 -53229.8360 308.4259 -12369.8828 -191.6259 455804.3583 -1.3430 -1.3921 SMD 3900200 -7.20184 -7.14169 -33.6833 -0 -0 20.6039 PRESSURE: 3900200 -10856.5 -36.424 -21.9365 -36.424 -11694.1 230.192 -9.74033 224.097 -13083.1 GPRESSURE: 3900200 1374.41 126.882 117.612 68.2483 713.874 259.348 -18.7922 152.077 -780.508 PRESSAVG: 3900200 845.678 -0.615084 95.4084 -0.615084 329.657 54.9781 108.988 51.6304 -1176.27 GPRESSAVG: 3900200 849.557 -2.15211 97.9133 -1.33976 328.973 68.5465 104.035 53.124 -1177.36 ENERGY: 3900200 6366.8533 12226.4840 5039.3914 225.3693 -114064.3502 1510.8481 3.3503 0.0000 35243.3899 -53448.6637 308.7807 -88692.0536 -53261.5160 308.2760 -11877.8930 435.9241 454221.7343 -0.3105 0.3908 LDB: ============= START OF LOAD BALANCING ============== 3113.54 LDB: ============== END OF LOAD BALANCING =============== 3113.54 SMD 3900300 -6.99828 -7.08963 -33.9408 -0 -0 109.694 PRESSURE: 3900300 -11678 -47.8812 234.725 -47.8812 -11652.5 474.956 252.384 467.373 -14057.7 GPRESSURE: 3900300 588.063 67.5908 266.966 190.402 373.542 322.207 192.278 278.047 -1622.19 PRESSAVG: 3900300 856.382 -16.2613 38.644 -16.2613 398.551 120.38 52.2299 116.533 -1216.27 GPRESSAVG: 3900300 854.193 -1.63575 37.7449 -14.9632 394.247 114.364 53.3344 107.679 -1207.31 ENERGY: 3900300 6389.5050 12219.2074 5033.0591 233.9054 -113449.3273 1158.5666 5.2981 0.0000 34927.1694 -53482.6163 306.0101 -88409.7857 -53303.4189 307.9688 -12462.7331 -220.1959 455669.3937 12.8885 13.7098 LDB: ============= START OF LOAD BALANCING ============== 3115.88 LDB: TIME 3115.88 LOAD: AVG 1.62024 MAX 1.67986 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33348 LDB: TIME 3115.88 LOAD: AVG 1.62024 MAX 1.67986 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33348 LDB: ============== END OF LOAD BALANCING =============== 3115.88 SMD 3900400 -7.01727 -6.89869 -34.0294 -0 -0 140.144 PRESSURE: 3900400 -11348.9 197.818 172.334 197.818 -12095.9 139.35 185.983 142.607 -13387.2 GPRESSURE: 3900400 927.78 21.3753 277.482 -90.884 612.624 222.802 182.359 199.259 -1146.49 PRESSAVG: 3900400 786.578 -75.9225 14.5551 -75.9225 463.012 135.899 32.2738 131.436 -1202.73 GPRESSAVG: 3900400 779.625 -84.3281 12.0387 -71.8655 471.484 129.494 37.4508 128.001 -1209.62 ENERGY: 3900400 6271.4909 12269.8175 5053.0536 229.0035 -114093.6175 1577.8528 3.3786 0.0000 35184.0628 -53504.9577 308.2609 -88689.0205 -53322.1312 308.1737 -12277.3005 131.3050 454842.1833 15.6201 13.8305 SMD 3900500 -6.84228 -7.05222 -33.749 -0 -0 42.3671 PRESSURE: 3900500 -11473.5 18.2917 21.2416 18.2917 -11913.3 542.538 38.6545 544.893 -13669.8 GPRESSURE: 3900500 662.983 -57.1608 108.913 -75.8571 290.499 276.144 118.191 283.569 -1332.66 PRESSAVG: 3900500 729.811 -74.9924 131.206 -74.9924 492.46 166.466 144.27 170.509 -1203.71 GPRESSAVG: 3900500 730.988 -83.6459 131.143 -75.8011 484.851 168.517 142.663 163.297 -1203.11 ENERGY: 3900500 6355.2990 12236.7406 5020.7799 235.4876 -113651.1878 1225.4018 3.3670 0.0000 34990.4419 -53583.6699 306.5645 -88574.1118 -53403.3015 308.2738 -12352.1944 -126.3932 456022.1537 6.1853 4.2413 SMD 3900600 -7.08361 -7.17911 -33.7667 -0 -0 48.1764 PRESSURE: 3900600 -11384.9 95.6013 82.8996 95.6013 -11596.5 478.723 95.077 484.104 -13462.9 GPRESSURE: 3900600 901.458 124.113 -2.52013 173.511 309.349 67.3941 -88.668 357.869 -1057.67 PRESSAVG: 3900600 786.939 -9.74652 25.0612 -9.74652 440.823 107.287 42.0223 112.235 -1243.27 GPRESSAVG: 3900600 782.883 4.47296 36.0308 -12.1074 445.76 105.771 41.7519 127.008 -1234.93 ENERGY: 3900600 6348.7414 12169.1751 5004.1074 230.9102 -113707.1306 1212.0842 3.4125 0.0000 35048.5060 -53690.1937 307.0732 -88738.6997 -53507.2595 307.9041 -12148.1252 51.0444 455735.5820 -5.1687 -2.0950 SMD 3900700 -7.78245 -6.85653 -33.8778 -0 -0 86.4468 PRESSURE: 3900700 -11148.6 363.659 87.7531 363.659 -11768.4 226.357 109.902 225.161 -13286.9 GPRESSURE: 3900700 949.583 308.391 8.75994 127.149 314.468 284.23 15.404 12.037 -986.756 PRESSAVG: 3900700 844.709 27.2753 137.065 27.2753 416.284 3.23616 154.356 0.836598 -1290.02 GPRESSAVG: 3900700 853.245 32.0104 127.051 23.6785 408.226 5.70866 145.07 3.66811 -1299.16 ENERGY: 3900700 6290.3925 12187.3074 5000.9141 240.0158 -113760.9421 1299.5286 4.0792 0.0000 35048.0303 -53690.6742 307.0690 -88738.7045 -53510.3786 307.0577 -12067.9482 92.4317 454641.6193 -9.6753 -12.5628 SMD 3900800 -7.506 -7.0067 -33.7514 -0 -0 42.1879 PRESSURE: 3900800 -11577.6 -70.1313 -174.127 -70.1313 -12325.7 153.959 -144.221 144.288 -13665.4 GPRESSURE: 3900800 899.848 -74.1435 -7.94419 -80.6402 40.0036 -147.859 82.5079 -31.5961 -1241.34 PRESSAVG: 3900800 811.983 -13.8187 42.6911 -13.8187 353.85 178.09 69.018 173.923 -1208.31 GPRESSAVG: 3900800 813.527 -18.2033 53.7192 -10.5098 366.941 176.141 62.5724 168.836 -1199.83 ENERGY: 3900800 6250.2894 12159.7518 5021.7999 245.3112 -113768.9786 1169.6609 4.6864 0.0000 35208.2757 -53709.2034 308.4730 -88917.4791 -53518.9024 307.6170 -12522.8959 -100.4970 454120.9735 -14.1592 -6.4547 SMD 3900900 -7.28933 -7.04993 -33.6029 0 0 -9.75073 PRESSURE: 3900900 -11815.7 7.55317 -98.7063 7.55317 -11706.2 295.585 -72.4207 275.184 -13176.4 GPRESSURE: 3900900 671.151 -197.516 145.317 -116.502 625.608 82.709 184.87 135.73 -1293.46 PRESSAVG: 3900900 892.534 -28.1037 51.7572 -28.1037 445.684 23.1315 81.7435 7.94809 -1281.8 GPRESSAVG: 3900900 889.503 -31.7605 35.633 -30.3558 449.518 16.6293 102.804 15.6996 -1295.31 ENERGY: 3900900 6326.5194 12231.2522 4997.0703 224.3923 -113435.9223 1020.5285 4.0910 0.0000 34948.1849 -53683.8836 306.1943 -88632.0686 -53499.6412 307.5505 -12232.7830 1.0993 454504.5227 18.8073 14.5718 SMD 3901000 -7.36627 -6.90767 -33.5065 0 0 -43.6024 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3901000 -12105.9 192.777 -368.722 192.777 -12363.2 63.5862 -351.017 43.6717 -14259.7 GPRESSURE: 3901000 495.523 63.6571 -221.632 278.384 1.14448 22.6838 -236.415 -42.1429 -1799.08 PRESSAVG: 3901000 811.495 -13.0635 -62.4788 -13.0635 441.335 84.9077 -43.5595 62.9109 -1234.92 GPRESSAVG: 3901000 814.387 -14.0474 -63.7389 -18.2041 432.293 91.0431 -49.2896 63.7882 -1227.14 TIMING: 3901000 CPU: 3124.14, 0.0234852/step Wall: 3124.14, 0.0234852/step, 0.645844 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3901000 6261.2030 12227.6850 4997.0158 244.2382 -113633.0298 1074.5727 2.7458 0.0000 34984.1941 -53841.3752 306.5098 -88825.5693 -53650.4708 306.8634 -12909.6130 -434.1361 454573.9531 5.9694 6.5149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3901000 WRITING COORDINATES TO DCD FILE AT STEP 3901000 WRITING COORDINATES TO RESTART FILE AT STEP 3901000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3901000 FINISHED WRITING RESTART VELOCITIES SMD 3901100 -7.23372 -7.0426 -33.6994 -0 -0 23.0634 PRESSURE: 3901100 -11840 178.773 -278.154 178.773 -12060.8 365.519 -259.674 355.716 -13375.1 GPRESSURE: 3901100 794.049 99.7626 -138.439 115.899 625.976 358.161 -22.6347 176.083 -1178.31 PRESSAVG: 3901100 864.555 16.4543 55.3051 16.4543 482.172 127.283 73.4538 112.814 -1215.73 GPRESSAVG: 3901100 855.523 17.2841 61.9156 29.3239 482.67 136.351 62.4708 102.875 -1223.05 ENERGY: 3901100 6260.3763 12176.8170 5006.6803 257.0683 -113713.4837 1234.4971 2.3048 0.0000 34904.5472 -53871.1926 305.8119 -88775.7398 -53681.4943 306.8494 -12425.2696 80.5700 454140.5970 43.6661 38.3795 SMD 3901200 -7.24251 -7.33495 -33.5863 0 0 -16.559 PRESSURE: 3901200 -11141.2 -163.319 -317.287 -163.319 -12257.9 41.3275 -303.126 42.7424 -13565.1 GPRESSURE: 3901200 823.503 -103.057 -83.1249 67.8932 257.187 111.839 -45.6863 193.567 -1314.49 PRESSAVG: 3901200 793.379 -8.96313 -42.1887 -8.96313 488.779 60.0424 -24.6238 55.7093 -1254.11 GPRESSAVG: 3901200 796.617 -2.99886 -42.554 -15.8965 480.068 48.6335 -14.789 62.029 -1244.3 ENERGY: 3901200 6288.0253 12258.0231 4994.3276 244.6183 -113859.1216 1351.1655 3.0093 0.0000 34901.2968 -53818.6559 305.7835 -88719.9526 -53632.3854 306.7298 -12321.3673 -77.9339 454548.3769 9.3505 10.7939 SMD 3901300 -7.50603 -7.68845 -33.8253 -0 -0 66.1172 PRESSURE: 3901300 -11361.9 11.7358 -11.8215 11.7358 -11707.7 -161.918 -10.0152 -160.523 -13338 GPRESSURE: 3901300 679.348 -22.9182 94.3178 114.701 264.025 -98.4664 31.1281 -104.916 -1207.94 PRESSAVG: 3901300 758.187 -85.1159 44.9444 -85.1159 410.635 42.8736 51.7925 43.9118 -1262.35 GPRESSAVG: 3901300 756.34 -88.5245 53.3596 -89.361 408.208 42.7913 46.2656 34.353 -1259.35 ENERGY: 3901300 6278.8645 12205.0751 5026.9300 241.0414 -113775.0765 1349.2046 2.5355 0.0000 34812.1721 -53859.2534 305.0026 -88671.4255 -53680.6170 307.3440 -12135.8542 -88.1873 454969.2994 -31.1745 -31.6004 SMD 3901400 -7.43943 -7.66741 -34.1804 -0 -0 189.118 PRESSURE: 3901400 -11510.5 56.1083 89.3913 56.1083 -11590.8 -243.244 93.5021 -241.558 -13369.5 GPRESSURE: 3901400 707.831 28.6102 21.8127 61.4156 529.225 0.630249 89.3543 -121 -995.979 PRESSAVG: 3901400 823.202 -13.2212 10.6267 -13.2212 389.979 -109.783 10.3386 -107.48 -1174.49 GPRESSAVG: 3901400 832.113 -23.9083 8.5319 -5.24702 398.51 -104.551 6.34812 -100.047 -1184.13 ENERGY: 3901400 6492.7750 12003.4212 4991.1260 242.2237 -113767.2209 1253.6917 3.2232 0.0000 34889.6943 -53891.0657 305.6818 -88780.7601 -53717.3324 306.4216 -12156.9223 80.3586 454595.1254 12.8955 15.4982 SMD 3901500 -7.03523 -7.56489 -33.9917 -0 -0 123.231 PRESSURE: 3901500 -12048.7 82.5325 78.358 82.5325 -12009.5 -23.845 89.0308 -31.0829 -13922.1 GPRESSURE: 3901500 33 -18.6038 112.126 116.638 306.16 66.7118 155.123 -241.585 -1576.19 PRESSAVG: 3901500 768.363 -117.9 48.7447 -117.9 377.164 -10.1817 56.1521 -16.1661 -1157.09 GPRESSAVG: 3901500 763.196 -115.043 49.6431 -113.798 378.693 -19.2535 58.5843 -13.8637 -1159.71 ENERGY: 3901500 6399.1813 12260.2936 4997.1415 255.2972 -113894.9268 1195.1578 1.7888 0.0000 34916.0616 -53870.0051 305.9128 -88786.0667 -53683.8303 306.4692 -12660.1117 -412.3439 455768.7172 -3.8539 -5.9397 SMD 3901600 -6.55798 -7.03855 -33.681 -0 -0 14.9497 PRESSURE: 3901600 -10837.1 124.046 228.489 124.046 -11170.2 -72.8533 243.392 -84.8167 -12887.4 GPRESSURE: 3901600 1235.61 -117.801 141.91 -97.863 1079.81 14.2427 140.094 -137.64 -635.29 PRESSAVG: 3901600 756.726 -83.0901 38.169 -83.0901 559.16 -30.0863 51.4688 -39.7482 -1347 GPRESSAVG: 3901600 759.961 -86.8256 24.3623 -76.4873 555.47 -30.8183 55.3563 -50.0108 -1347.17 ENERGY: 3901600 6234.8089 12036.3937 5003.5979 256.6245 -114000.8977 1492.2610 2.3181 0.0000 35058.0695 -53916.8242 307.1570 -88974.8937 -53730.4097 307.3805 -11631.5542 560.0451 454388.4023 -10.3717 -10.5808 SMD 3901700 -6.21869 -6.77773 -33.379 0 0 -90.3337 PRESSURE: 3901700 -11640.1 -14.255 259.162 -14.255 -12127.9 -137.835 267.35 -154.861 -13451.2 GPRESSURE: 3901700 557.308 -254.072 263.316 -61.6771 81.3038 106.327 167.21 -142.293 -1145.72 PRESSAVG: 3901700 688.808 -20.6155 -47.6442 -20.6155 530.84 -37.225 -36.2889 -52.1897 -1104.57 GPRESSAVG: 3901700 685.174 -11.6732 -32.0377 -30.9768 535.065 -23.4391 -42.18 -41.6193 -1099.04 ENERGY: 3901700 6307.3111 12178.9369 5058.5454 221.8185 -113631.6823 1046.7348 2.5221 0.0000 34915.6135 -53900.1999 305.9089 -88815.8134 -53709.9269 306.0172 -12406.3886 -169.0347 455791.4525 38.3587 40.3988 SMD 3901800 -6.3197 -6.51203 -33.3332 0 0 -106.596 PRESSURE: 3901800 -11409.5 -301.162 77.5244 -301.162 -10662.8 68.5873 87.9399 50.2675 -13157.6 GPRESSURE: 3901800 1002.53 -215.94 188.672 -379.171 1346.76 74.7265 277.671 42.0951 -821.402 PRESSAVG: 3901800 653.483 -175.789 47.6393 -175.789 524.252 58.055 55.6821 38.9147 -1123.39 GPRESSAVG: 3901800 658.075 -179.427 45.2789 -175.835 526.169 57.6365 58.0311 37.1707 -1122.86 ENERGY: 3901800 6336.2769 12211.2426 5054.6601 246.0478 -114055.4521 1627.4014 2.8498 0.0000 34717.8129 -53859.1606 304.1759 -88576.9735 -53678.5608 306.0805 -11743.2848 509.2969 455199.5858 18.1141 20.4606 SMD 3901900 -6.31025 -5.91192 -33.8735 -0 -0 80.7695 PRESSURE: 3901900 -11199 -374.631 170.047 -374.631 -11663.9 50.5569 181.432 31.7547 -13155.6 GPRESSURE: 3901900 1115.04 -137.476 196.818 -55.9081 670.292 17.1682 319.843 -97.8919 -753.259 PRESSAVG: 3901900 648.807 -78.9812 136.007 -78.9812 557.636 19.4041 147.07 0.672169 -1189.55 GPRESSAVG: 3901900 644.918 -64.2678 139.251 -81.9331 562.432 19.0332 158.463 0.191769 -1195.79 ENERGY: 3901900 6224.2398 12235.4047 5058.2849 252.6236 -113893.0599 1359.2422 2.4056 0.0000 34971.5538 -53789.3052 306.3990 -88760.8590 -53603.0782 305.9354 -12006.1966 344.0232 455136.3742 5.6298 3.8544 SMD 3902000 -5.95966 -5.93574 -33.5763 0 0 -22.823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3902000 -11976.1 -268.059 487.638 -268.059 -12108.9 -57.0462 495.482 -81.3976 -13836.9 GPRESSURE: 3902000 439.05 -66.0392 383.305 48.4997 108.557 -54.0872 381.602 71.1485 -1356.17 PRESSAVG: 3902000 536.638 -91.4223 81.6367 -91.4223 579.338 -59.854 90.7466 -82.3955 -1123.69 GPRESSAVG: 3902000 532.69 -98.7394 72.7787 -76.2233 572.691 -63.9247 77.8783 -79.9477 -1116.52 TIMING: 3902000 CPU: 3147.57, 0.0234382/step Wall: 3147.57, 0.0234382/step, 0.638041 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3902000 6329.0350 12241.9940 4999.0155 251.4438 -113972.6899 1261.3264 2.4665 0.0000 35119.0112 -53768.3975 307.6909 -88887.4087 -53589.3720 307.1731 -12640.6307 -269.5219 455382.5867 -2.5724 -3.7115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3902000 WRITING COORDINATES TO DCD FILE AT STEP 3902000 WRITING COORDINATES TO RESTART FILE AT STEP 3902000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3902000 FINISHED WRITING RESTART VELOCITIES SMD 3902100 -5.92005 -6.14302 -33.0591 0 0 -202.842 PRESSURE: 3902100 -11488.1 -303.727 313.428 -303.727 -12029.5 126.252 322.451 102.319 -13529.2 GPRESSURE: 3902100 637.236 -33.6238 337.964 -20.4287 432.957 66.6725 295.648 169.185 -1191.65 PRESSAVG: 3902100 641.398 -146.228 116.859 -146.228 470.356 117.095 127.459 93.038 -1012.08 GPRESSAVG: 3902100 648.454 -144.721 114.814 -150.118 471.706 124.262 139.728 93.0495 -1021.82 ENERGY: 3902100 6332.0850 12251.3851 5032.6844 255.1005 -113793.6142 1207.6446 1.9776 0.0000 34989.0702 -53723.6668 306.5525 -88712.7369 -53541.4495 308.0214 -12348.9804 -40.4851 454655.2205 33.2249 32.7797 SMD 3902200 -5.91872 -6.20407 -33.353 0 0 -101.086 PRESSURE: 3902200 -11572.2 108.505 412.439 108.505 -12413.7 -144.745 425.828 -158.203 -13885 GPRESSURE: 3902200 353.18 169.267 487.07 361.534 49.4274 -156.843 445.526 -102.915 -1498.8 PRESSAVG: 3902200 659.602 -40.152 138.185 -40.152 365.164 97.1382 147.492 77.0402 -1047.48 GPRESSAVG: 3902200 660.368 -44.4715 137.218 -49.5694 362.462 89.5709 146.129 75.896 -1044.31 ENERGY: 3902200 6299.9551 12258.1546 5046.6915 251.6681 -113795.3088 1273.9500 2.2584 0.0000 34948.5223 -53714.1087 306.1972 -88662.6310 -53533.2250 307.1777 -12623.6228 -365.3967 454305.8024 -7.5712 -7.1597 SMD 3902300 -5.84275 -6.5367 -33.719 -0 -0 25.6936 PRESSURE: 3902300 -10989 17.5338 -67.5417 17.5338 -11750.8 -240.187 -54.8748 -253.393 -13115.7 GPRESSURE: 3902300 751.968 4.59927 161.552 142.835 775.182 -64.8569 198.731 -39.2038 -821.283 PRESSAVG: 3902300 660.612 -58.26 142.181 -58.26 385.749 74.6676 156.9 61.9445 -1043.11 GPRESSAVG: 3902300 654.749 -48.5582 159.762 -67.3774 385.989 68.8837 140.951 54.9828 -1038.35 ENERGY: 3902300 6310.2591 12312.5564 5053.5128 246.8958 -113630.9147 1127.0013 2.7458 0.0000 34917.5017 -53660.4417 305.9254 -88577.9434 -53483.3780 307.3174 -11951.8310 235.2892 454226.6355 1.0832 0.7952 SMD 3902400 -5.71397 -6.94493 -33.4094 0 0 -82.1847 PRESSURE: 3902400 -11705.6 -159.087 80.7992 -159.087 -11713.6 -235.968 96.3521 -256.621 -13287.1 GPRESSURE: 3902400 471.824 -172.188 331.893 -128.393 511.331 -27.893 69.3593 174.213 -1111.1 PRESSAVG: 3902400 609.296 -17.7627 188.016 -17.7627 523.857 76.8974 203.117 62.771 -1082.07 GPRESSAVG: 3902400 608.424 -30.032 176.603 -4.23056 522.44 75.5868 212.677 68.184 -1085.38 ENERGY: 3902400 6407.7350 12168.8671 5091.9395 265.6418 -114228.4130 1518.4834 3.7117 0.0000 35120.3871 -53651.6475 307.7030 -88772.0346 -53473.4910 307.5085 -12235.4133 -42.6503 454731.0719 17.0282 15.1611 SMD 3902500 -5.80176 -6.8761 -33.8358 -0 -0 65.5897 PRESSURE: 3902500 -11840.4 -117.893 169.304 -117.893 -11296.3 299.766 182.856 279.797 -12883.9 GPRESSURE: 3902500 697.452 -86.9795 76.7143 17.8489 952.143 392.695 93.2779 202.395 -722.817 PRESSAVG: 3902500 554.095 -73.8928 93.5589 -73.8928 531.414 -4.16479 109.112 -23.5789 -1076.44 GPRESSAVG: 3902500 564.815 -63.6851 86.0896 -79.5767 529.208 7.79664 108.236 -25.1307 -1084.57 ENERGY: 3902500 6301.4326 12236.7830 5025.8332 242.2879 -114264.5066 1696.1362 2.6693 0.0000 35085.9282 -53673.4361 307.4011 -88759.3643 -53489.8885 308.0905 -12006.8711 308.9259 454756.1197 3.0233 3.1495 SMD 3902600 -5.57494 -6.98698 -34.0322 -0 -0 133.466 PRESSURE: 3902600 -11466.2 -46.4755 95.5383 -46.4755 -11729.8 12.6612 116.381 -3.60786 -13008.9 GPRESSURE: 3902600 993.391 -47.5099 53.0057 33.1409 866.443 90.1833 40.0534 140.562 -714.956 PRESSAVG: 3902600 608.112 -64.2593 182.921 -64.2593 453.681 66.195 201.643 48.8118 -1099.57 GPRESSAVG: 3902600 609.26 -71.427 190.851 -62.5921 450.1 63.5828 197.711 47.0769 -1094.25 ENERGY: 3902600 6360.5009 12093.5378 5069.4833 249.2996 -114049.9144 1383.5247 4.6140 0.0000 35188.1722 -53700.7818 308.2969 -88888.9541 -53518.8867 307.4253 -12068.2881 381.6259 454357.6077 -12.5938 -11.6294 SMD 3902700 -5.08441 -6.85793 -34.028 -0 -0 131.656 PRESSURE: 3902700 -12059.6 -245.671 236.139 -245.671 -11795 -19.8765 259.411 -44.72 -13067.3 GPRESSURE: 3902700 85.2232 -229.046 107.536 -237.93 399.182 146.871 151.119 139.349 -1093.78 PRESSAVG: 3902700 696.721 -0.137062 96.5144 -0.137062 567.909 -35.8756 117.076 -55.3357 -1192.27 GPRESSAVG: 3902700 675.704 -1.44153 101.08 -8.51257 574.022 -37.8135 130.629 -59.6791 -1188.6 ENERGY: 3902700 6334.3808 12229.7160 5061.7209 241.2330 -113704.7072 1154.6746 3.7670 0.0000 35043.6214 -53635.5935 307.0304 -88679.2148 -53452.6770 307.1872 -12307.3290 -203.1260 454132.8389 24.1218 20.3758 SMD 3902800 -4.90554 -6.44234 -34.1967 -0 -0 189.91 PRESSURE: 3902800 -11938.8 -68.5516 208.887 -68.5516 -12001.5 37.2821 211.283 10.8506 -13411.2 GPRESSURE: 3902800 578.498 -74.6131 350.802 -95.3984 204.904 15.5974 342.64 -52.47 -1432.36 PRESSAVG: 3902800 607.413 -132.862 143.349 -132.862 512.427 107.965 145.266 80.326 -1119.37 GPRESSAVG: 3902800 617.463 -130.917 141.483 -119.124 511.649 117.299 131.43 85.9624 -1120.01 ENERGY: 3902800 6333.2953 12184.1043 5060.6019 247.3272 -113597.9234 1080.1265 2.4434 0.0000 34975.2488 -53714.7758 306.4314 -88690.0246 -53529.0419 306.9388 -12450.4928 -216.3201 454277.9313 0.1577 3.0333 SMD 3902900 -5.21628 -6.67425 -33.9913 -0 -0 118.221 PRESSURE: 3902900 -11521.6 246.011 -243.857 246.011 -11216.6 -31.8825 -216.094 -49.2505 -12631.6 GPRESSURE: 3902900 1048.77 41.5495 43.4021 39.2191 732.154 -130.986 115.337 -3.70537 -568.465 PRESSAVG: 3902900 727.06 -99.3612 -0.900467 -99.3612 435.167 -41.6697 19.811 -63.5077 -1244.1 GPRESSAVG: 3902900 732.545 -99.1025 1.01033 -111.767 436.216 -50.8991 24.6672 -53.2977 -1240.37 ENERGY: 3902900 6289.6142 12045.9343 5021.4003 259.9105 -113932.2142 1463.8139 3.3945 0.0000 35069.9701 -53778.1764 307.2613 -88848.1464 -53585.0746 306.8256 -11789.9134 404.1525 453104.0235 -27.2902 -23.8687 SMD 3903000 -5.71214 -6.95293 -33.8091 -0 -0 54.5706 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3903000 -11726.8 -116.684 -198.36 -116.684 -11768.2 -251.318 -175.688 -263.817 -13305 GPRESSURE: 3903000 645.855 -146.237 1.59384 -250.07 89.2517 -114.126 -55.6113 -31.7589 -1545.22 PRESSAVG: 3903000 751.189 -91.6235 -19.1875 -91.6235 486.236 -29.5902 6.71271 -45.7976 -1160 GPRESSAVG: 3903000 743.97 -81.4522 -25.0022 -89.3689 484.028 -42.7588 18.5294 -46.1245 -1156.64 TIMING: 3903000 CPU: 3171.08, 0.0235056/step Wall: 3171.08, 0.0235056/step, 0.633345 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3903000 6311.9146 12250.7304 4990.8622 258.1788 -113745.1058 1152.7828 2.7927 0.0000 35098.1197 -53679.7247 307.5079 -88777.8444 -53491.4083 307.1924 -12266.6837 -270.0388 454332.1548 25.8084 23.7862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3903000 WRITING COORDINATES TO DCD FILE AT STEP 3903000 WRITING COORDINATES TO RESTART FILE AT STEP 3903000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3903000 FINISHED WRITING RESTART VELOCITIES SMD 3903100 -5.9895 -7.00226 -33.6066 0 0 -16.1186 PRESSURE: 3903100 -11779.6 -96.0908 54.5828 -96.0908 -12100.4 31.3417 67.7763 19.0769 -12663.3 GPRESSURE: 3903100 744.72 -71.5084 48.3547 -30.3938 342.35 5.93469 4.921 -173.52 -683.873 PRESSAVG: 3903100 657.255 -98.8378 -5.90558 -98.8378 369.998 -111.006 11.2683 -123.655 -1002.97 GPRESSAVG: 3903100 659.554 -96.208 -5.20679 -95.2195 380.053 -106.191 -3.16564 -125.84 -1003.46 ENERGY: 3903100 6296.6749 12227.4918 5025.2199 244.0571 -113477.6396 1162.1021 2.1545 0.0000 34831.3021 -53688.6373 305.1702 -88519.9393 -53501.5577 306.9679 -12181.1219 134.3991 455117.3301 8.0954 12.0502 SMD 3903200 -5.85839 -7.23245 -33.9355 -0 -0 97.8003 PRESSURE: 3903200 -11813.7 -462.237 49.5378 -462.237 -12359.3 190.424 71.1656 183.149 -13205.9 GPRESSURE: 3903200 486.207 -400.799 264.739 -384.713 71.6625 -56.0012 289.297 -78.5464 -835.024 PRESSAVG: 3903200 670.274 -130.552 95.6124 -130.552 401.556 -5.96892 112.117 -18.1781 -1069.74 GPRESSAVG: 3903200 675.089 -139.701 96.7212 -130.49 388.182 0.21689 112.665 -21.927 -1080.02 ENERGY: 3903200 6340.4424 12147.8884 5132.7816 247.0879 -113611.0611 1106.8305 2.7628 0.0000 34928.4227 -53704.8447 306.0211 -88633.2674 -53522.4905 305.7682 -12459.6405 -92.3851 455366.2882 0.6966 -5.5825 SMD 3903300 -5.59718 -7.14256 -34.3398 -0 -0 237.883 PRESSURE: 3903300 -11796.3 -302.695 -291.271 -302.695 -12201.9 -20.705 -267.826 -31.0591 -13846.8 GPRESSURE: 3903300 599.995 -200.886 -47.9588 -216.231 355.204 110.268 47.6869 -45.6083 -1311.08 PRESSAVG: 3903300 684.962 -134.428 89.1129 -134.428 453.367 12.7857 111.372 5.2398 -1158.82 GPRESSAVG: 3903300 672.046 -140.18 85.2099 -131.441 448.906 21.6452 115.797 5.74664 -1152.1 ENERGY: 3903300 6335.9850 12190.1043 5068.7560 240.4296 -113563.2244 1113.7831 3.4424 0.0000 35073.1475 -53537.5764 307.2891 -88610.7240 -53351.9432 306.7053 -12614.9963 -118.6285 455631.9750 -6.8287 -10.3820 SMD 3903400 -5.79891 -7.03415 -34.1742 -0 -0 180.025 PRESSURE: 3903400 -11667.3 -244.177 -23.1171 -244.177 -11900.1 -368.302 -4.29199 -380.394 -13432.2 GPRESSURE: 3903400 956.118 -127.462 -139.753 -21.2502 326.602 -97.3994 54.43 -61.6507 -1089.92 PRESSAVG: 3903400 755.471 -102.766 94.8394 -102.766 296.701 -97.2647 116.137 -110.468 -1093.51 GPRESSAVG: 3903400 756.307 -92.0379 100.496 -102.395 297.751 -101.15 115.194 -112.842 -1096.43 ENERGY: 3903400 6289.6588 12156.7968 5011.7693 243.3217 -113831.8525 1349.9936 2.0693 0.0000 35056.1791 -53722.0639 307.1404 -88778.2430 -53540.2878 306.8056 -12333.1925 64.2656 454612.9861 -13.7805 -14.1236 SMD 3903500 -5.69934 -6.73361 -33.6756 -0 -0 6.47193 PRESSURE: 3903500 -11257 -158.836 245.973 -158.836 -11741.8 -398.364 265.827 -407.869 -13215.7 GPRESSURE: 3903500 727.176 5.18295 67.921 13.6865 451.855 -246.111 227.773 -322.593 -974.114 PRESSAVG: 3903500 706.163 -127.76 175.814 -127.76 374.226 -143.257 191.113 -151.177 -1099.4 GPRESSAVG: 3903500 704.616 -137.581 167.701 -116.724 379.172 -145.301 191.628 -155.879 -1104.45 ENERGY: 3903500 6327.6780 12250.4864 5109.5532 261.5358 -113739.9586 1131.3924 2.2533 0.0000 35079.7582 -53577.3013 307.3470 -88657.0595 -53398.0560 307.2475 -12071.4930 68.3059 454528.0905 -6.3361 -6.8884 SMD 3903600 -5.55551 -6.25642 -33.1409 0 0 -179.621 PRESSURE: 3903600 -11696.5 -359.625 271.989 -359.625 -11835.3 -291.783 293.839 -298.715 -13432 GPRESSURE: 3903600 507.967 -161.021 106.55 -45.8174 291.615 -76.2189 198.648 -151.244 -1351.9 PRESSAVG: 3903600 788.669 -137.183 126.545 -137.183 372.427 -90.1903 147.325 -97.4462 -1095.55 GPRESSAVG: 3903600 791.122 -121.226 127.704 -150.287 371.575 -85.6672 137.534 -108.279 -1097.34 ENERGY: 3903600 6336.8311 12163.9147 5091.4667 249.1227 -113568.7091 1095.7221 3.6767 0.0000 35099.5586 -53528.4165 307.5205 -88627.9751 -53345.4917 308.0589 -12321.2839 -184.1068 455176.4680 21.8474 21.7873 SMD 3903700 -5.50255 -6.13654 -33.3197 0 0 -117.856 PRESSURE: 3903700 -11183.9 68.9206 121.715 68.9206 -11439.5 19.1584 146.157 16.6965 -13236.7 GPRESSURE: 3903700 950.22 112.426 4.75381 116.664 603.787 90.2766 163.539 -6.6843 -989.49 PRESSAVG: 3903700 640.793 -22.7096 69.352 -22.7096 445.43 -71.4735 92.0647 -74.661 -1165.62 GPRESSAVG: 3903700 647.278 -35.1103 70.7249 -24.8692 443.947 -80.288 95.4528 -60.1374 -1166.94 ENERGY: 3903700 6338.8969 12146.4744 5021.3456 243.4333 -113486.8971 1159.2896 4.7635 0.0000 34992.5697 -53580.1242 306.5831 -88572.6939 -53395.5353 307.7604 -11953.3595 188.1723 455666.4335 -26.4670 -25.2388 SMD 3903800 -5.46041 -6.26673 -33.8999 -0 -0 83.3353 PRESSURE: 3903800 -11687 -115.539 38.1064 -115.539 -12201.2 -45.0896 55.675 -47.554 -13552.6 GPRESSURE: 3903800 268.518 -56.8206 66.1308 25.2708 -95.6176 -243.281 264.164 -194.534 -1390.32 PRESSAVG: 3903800 739.214 -156.344 131.312 -156.344 407.75 32.7615 153.878 28.8344 -1025.82 GPRESSAVG: 3903800 737.486 -147.235 141.636 -154.064 412.671 39.1169 151.819 32.8589 -1020.29 ENERGY: 3903800 6410.5887 12257.9997 4975.9282 262.1308 -113195.7079 906.2411 3.1005 0.0000 34818.4784 -53561.2407 305.0579 -88379.7190 -53379.0992 306.9566 -12480.2564 -405.8050 456491.4154 40.3820 43.2883 SMD 3903900 -5.60261 -5.83374 -33.6125 0 0 -16.8401 PRESSURE: 3903900 -11338 -248.363 141.713 -248.363 -12393.2 47.547 151.788 35.5881 -13305.7 GPRESSURE: 3903900 768.149 -177.168 210.286 -39.7304 103.245 -64.341 35.8589 -78.6575 -1250.18 PRESSAVG: 3903900 682.122 -160.013 196.117 -160.013 439.194 -65.9637 209.223 -73.2536 -1113.64 GPRESSAVG: 3903900 682.774 -167.621 190.19 -154.386 439.684 -63.8458 207.619 -83.9028 -1110.47 ENERGY: 3903900 6266.7545 12300.8450 5000.3107 240.7526 -113456.4790 1104.4947 2.1008 0.0000 35037.1782 -53504.0424 306.9740 -88541.2207 -53321.4830 307.7535 -12345.6325 -126.2608 454958.8962 2.5579 3.9957 SMD 3904000 -5.50333 -5.20409 -33.7966 -0 -0 46.7655 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3904000 -12412.1 -226.928 239.193 -226.928 -12493.7 -6.47285 248.987 -12.8245 -13645.6 GPRESSURE: 3904000 96.7813 -70.9171 15.7778 -264.994 76.1426 -61.1069 136.847 23.6277 -1471.21 PRESSAVG: 3904000 724.206 -81.4863 110.627 -81.4863 382.38 6.18834 119.658 0.84058 -1068.04 GPRESSAVG: 3904000 729.029 -81.7342 109.223 -94.2352 374.636 -2.68234 117.881 8.83576 -1070.19 TIMING: 3904000 CPU: 3194.62, 0.0235356/step Wall: 3194.62, 0.0235356/step, 0.627615 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3904000 6229.2107 12181.9201 5052.2652 250.3316 -113200.8597 967.9868 2.3633 0.0000 35068.8808 -53447.9012 307.2517 -88516.7820 -53256.5733 307.4117 -12850.4727 -432.7628 455715.7207 12.8474 11.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3904000 WRITING COORDINATES TO DCD FILE AT STEP 3904000 WRITING COORDINATES TO RESTART FILE AT STEP 3904000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3904000 FINISHED WRITING RESTART VELOCITIES SMD 3904100 -5.65829 -5.31825 -33.9707 -0 -0 106.889 PRESSURE: 3904100 -10883.3 -472.551 68.8635 -472.551 -11837.1 244.429 83.6244 235.087 -13850.4 GPRESSURE: 3904100 1054.1 -266.805 179.218 -187.683 269.098 274.144 -122.82 176.271 -1290.84 PRESSAVG: 3904100 752.403 -174.544 209.218 -174.544 309.183 63.2397 210.688 44.5073 -1100.35 GPRESSAVG: 3904100 743.533 -173.793 201.262 -157.966 305.691 64.6314 208.985 47.2192 -1096.08 ENERGY: 3904100 6334.0812 12175.8335 5089.0952 245.8567 -113778.2079 1365.5115 2.5739 0.0000 35184.6423 -53380.6136 308.2660 -88565.2559 -53200.6706 308.3043 -12190.2877 10.7863 454896.2836 -12.9198 -15.6194 SMD 3904200 -5.61358 -5.37833 -34.0648 -0 -0 139.221 PRESSURE: 3904200 -11142.8 -318.76 144.635 -318.76 -11842 19.6056 158.762 3.47097 -13376 GPRESSURE: 3904200 827.822 -12.6251 248.912 -138.43 577.734 -24.114 167.304 -85.8563 -1246.8 PRESSAVG: 3904200 756.002 -218.265 84.4636 -218.265 465.278 10.726 96.9396 -2.73773 -1209.72 GPRESSAVG: 3904200 750.609 -217.844 88.2342 -219.884 470.238 20.1483 105.672 -14.8919 -1207.06 ENERGY: 3904200 6381.9933 12266.8115 5050.0285 238.0100 -113603.7855 1277.6621 3.2601 0.0000 35095.5866 -53290.4334 307.4857 -88386.0200 -53106.7426 308.6948 -12120.2934 52.9193 455109.2491 3.8528 4.5944 LDB: ============= START OF LOAD BALANCING ============== 3207.53 LDB: ============== END OF LOAD BALANCING =============== 3207.53 SMD 3904300 -5.69392 -5.26527 -33.8121 -0 -0 51.1115 PRESSURE: 3904300 -11535.9 -480.392 129.178 -480.392 -12065.6 -190.882 147.375 -191.375 -13665.8 GPRESSURE: 3904300 581.051 -264.749 49.7328 -318.2 234.962 29.9673 298.67 4.1687 -1800.85 PRESSAVG: 3904300 778.906 -111.729 65.1646 -111.729 412.977 -55.7405 81.3805 -62.6154 -1210.32 GPRESSAVG: 3904300 789.933 -108.21 62.6357 -120.409 406.524 -63.4872 84.7797 -47.96 -1221.01 ENERGY: 3904300 6305.2639 12196.8317 5066.1154 237.1093 -113298.7087 1017.6660 2.5255 0.0000 35120.1405 -53353.0565 307.7008 -88473.1970 -53176.7297 308.1234 -12422.4596 -328.2804 455492.9939 -6.1443 -8.1845 LDB: ============= START OF LOAD BALANCING ============== 3209.88 LDB: TIME 3209.88 LOAD: AVG 1.62433 MAX 1.67407 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33808 LDB: TIME 3209.88 LOAD: AVG 1.62433 MAX 1.67407 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33808 LDB: ============== END OF LOAD BALANCING =============== 3209.88 SMD 3904400 -5.6038 -5.43083 -33.8438 -0 -0 61.7552 PRESSURE: 3904400 -11741 -507.268 -109.147 -507.268 -11850 -55.5418 -90.9161 -58.4451 -13266 GPRESSURE: 3904400 378.457 -149.796 54.0886 -419.966 339.468 -34.8665 14.5434 98.1435 -1266.62 PRESSAVG: 3904400 798.768 -232.373 140.546 -232.373 320.784 -60.4787 159.551 -63.1574 -1145.94 GPRESSAVG: 3904400 791.769 -245.01 151.836 -228.319 324.527 -54.5919 149.263 -61.7673 -1143.79 ENERGY: 3904400 6356.5055 12174.6198 5065.5580 242.6560 -113144.8997 968.8028 4.7287 0.0000 35051.9284 -53280.1006 307.1032 -88332.0289 -53102.3157 307.7955 -12285.6644 -182.8987 455421.2580 -8.7945 -9.1664 SMD 3904500 -5.2985 -5.85883 -33.6917 -0 -0 8.59001 PRESSURE: 3904500 -10738.5 -226.481 141.195 -226.481 -11977.1 176.26 160.491 166.478 -13014.7 GPRESSURE: 3904500 1106.54 -267.656 177.496 -170.06 544.456 67.6946 81.986 131.813 -865.514 PRESSAVG: 3904500 817.595 -147.9 98.7912 -147.9 294.228 -64.1133 117.074 -74.5 -1125.66 GPRESSAVG: 3904500 820.309 -146.886 85.4895 -151.608 299.451 -60.3347 129.538 -73.4186 -1121.68 ENERGY: 3904500 6294.9710 12258.7837 5011.4182 267.3330 -113320.0004 1054.4467 5.4898 0.0000 35207.4888 -53220.0690 308.4661 -88427.5579 -53036.7133 309.0975 -11910.1019 261.8274 454668.9882 -4.6124 -0.6411 SMD 3904600 -5.12088 -6.30667 -33.4496 0 0 -75.8701 PRESSURE: 3904600 -11578 -295.598 100.354 -295.598 -12029.5 -362.652 121.656 -375.834 -13165.3 GPRESSURE: 3904600 635.631 -306.636 249.067 -231.733 35.887 -408 74.3929 -345.607 -1233.36 PRESSAVG: 3904600 730.521 -234.501 39.756 -234.501 337.233 -12.7857 61.8018 -24.0726 -1117.62 GPRESSAVG: 3904600 731.877 -225.731 40.5835 -234.393 342.347 -17.3111 58.3598 -35.253 -1111.64 ENERGY: 3904600 6317.9218 12168.3760 5088.4300 262.4534 -113339.3314 1203.7243 5.5204 0.0000 35120.2385 -53172.6669 307.7017 -88292.9055 -52984.6440 308.9940 -12257.5937 -187.2796 456062.3143 -16.6221 -12.4708 SMD 3904700 -4.84951 -6.2956 -33.5472 0 0 -42.323 PRESSURE: 3904700 -11649.9 -451.322 309.32 -451.322 -11729.4 -235.263 284.067 -264.136 -13004 GPRESSURE: 3904700 654.851 -377.396 237.712 -387.933 576.119 -134.652 358.735 -107.112 -976.921 PRESSAVG: 3904700 694.964 -215.977 163.54 -215.977 251.791 -14.8595 178.657 -31.6152 -938.128 GPRESSAVG: 3904700 699.586 -222.399 174.676 -210.019 246.164 -2.38753 178.318 -23.8867 -952.991 ENERGY: 3904700 6214.0495 12262.9003 5116.9192 252.1481 -113140.7053 966.8038 4.2485 0.0000 35093.7082 -53229.9275 307.4692 -88323.6358 -53041.5509 307.7192 -12127.7357 84.6828 456317.2669 2.8760 -2.4136 SMD 3904800 -5.24671 -6.42626 -33.9228 -0 -0 87.8276 PRESSURE: 3904800 -12132.7 104.867 113.478 104.867 -12305 -145.7 141.514 -156.808 -13132.5 GPRESSURE: 3904800 268.544 163.651 109.851 65.4928 159.49 -100.07 372.828 -27.6354 -1146.03 PRESSAVG: 3904800 732.296 -165.511 203.538 -165.511 225.341 15.1922 201.641 -6.22556 -1014.06 GPRESSAVG: 3904800 730.246 -169.743 202.929 -168.3 225.137 6.83482 198.272 -8.97373 -1007.91 ENERGY: 3904800 6325.5400 12260.7541 5040.3868 240.9966 -113077.3625 1017.8039 4.5102 0.0000 34810.8451 -53376.5257 304.9910 -88187.3708 -53191.9333 307.5285 -12523.4267 -239.3335 456864.9000 -18.8091 -17.5103 SMD 3904900 -5.01361 -6.26456 -34.0331 -0 -0 125.786 PRESSURE: 3904900 -11562.4 -284.12 179.072 -284.12 -12401 -283.17 204.836 -284.782 -13189.5 GPRESSURE: 3904900 563.083 -124.991 166.645 -259.987 208.112 18.131 222.954 -58.8275 -1468.53 PRESSAVG: 3904900 882.332 -179.448 339.898 -179.448 211.672 -73.1036 366.049 -79.3233 -997.409 GPRESSAVG: 3904900 872.08 -173.104 333.804 -178.088 215.168 -79.3282 379.663 -78.2488 -999.467 ENERGY: 3904900 6302.5061 12211.0068 5053.3246 234.7176 -113202.0874 1009.4625 3.0625 0.0000 35097.7511 -53290.2561 307.5047 -88388.0072 -53104.7867 307.3500 -12384.2910 -232.4459 456282.1612 32.1982 29.2602 SMD 3905000 -5.07097 -6.1328 -33.7246 -0 -0 18.2558 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3905000 -10951.2 -331.997 453.201 -331.997 -12081.4 -62.8577 479.895 -65.7603 -12872.2 GPRESSURE: 3905000 937.496 -104.65 350.067 -84.8109 418.001 221.463 419.023 204.061 -926.95 PRESSAVG: 3905000 891.549 -244.445 259.183 -244.445 295.368 -70.6836 271.614 -78.1518 -1147.02 GPRESSAVG: 3905000 892.51 -246.982 252.777 -244.228 293.335 -62.6882 256.926 -83.1996 -1147.79 TIMING: 3905000 CPU: 3218.13, 0.0235172/step Wall: 3218.13, 0.0235172/step, 0.620593 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3905000 6288.4906 12249.9311 5041.1213 249.5909 -113759.0389 1523.8306 3.6486 0.0000 35235.9830 -53166.4426 308.7158 -88402.4257 -52987.4247 308.6632 -11968.2767 142.8490 454299.6180 13.2991 12.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3905000 WRITING COORDINATES TO DCD FILE AT STEP 3905000 WRITING COORDINATES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART VELOCITIES SMD 3905100 -5.54904 -6.02276 -33.4746 0 0 -68.9261 PRESSURE: 3905100 -11236.8 -230.66 249.278 -230.66 -12268.7 200.692 270.664 191.007 -12752 GPRESSURE: 3905100 786.044 -70.1876 217.342 -110.821 296.732 343.604 287.336 195.113 -702.605 PRESSAVG: 3905100 831.259 -150.065 243.401 -150.065 257.153 113.3 267.098 108.803 -1084.56 GPRESSAVG: 3905100 834.008 -150.293 249.085 -155.264 262.879 109.959 276.422 109.249 -1079.85 ENERGY: 3905100 6352.9149 12193.8539 5062.3844 231.4870 -113443.4501 1215.2590 2.4338 0.0000 35223.2043 -53161.9129 308.6038 -88385.1172 -52977.0300 309.1106 -12085.8386 126.7237 454459.6410 1.2847 5.6797 SMD 3905200 -5.38357 -5.87737 -33.8505 -0 -0 61.3293 PRESSURE: 3905200 -11304.2 -463.357 186.789 -463.357 -11747.6 26.9458 202.923 20.5815 -13291.5 GPRESSURE: 3905200 635.539 -374.146 118.134 -281.946 558.432 55.1924 216.129 48.6093 -1363.36 PRESSAVG: 3905200 640.234 -63.5851 222.277 -63.5851 404.434 45.8553 243.657 42.3747 -1077.07 GPRESSAVG: 3905200 648.14 -60.7494 228.187 -63.5616 393.927 36.179 242.301 46.0968 -1080.69 ENERGY: 3905200 6339.3804 12171.7490 5060.8688 253.1295 -113428.4171 1232.8216 1.5057 0.0000 35136.3363 -53232.6258 307.8427 -88368.9621 -53045.4271 308.5595 -12114.4227 -56.4623 455281.1194 -10.8013 -12.8748 SMD 3905300 -5.18864 -5.78107 -34.3398 -0 -0 230.941 PRESSURE: 3905300 -11193.2 -326.369 183.134 -326.369 -11677.7 -384.012 202.515 -377.256 -13171.9 GPRESSURE: 3905300 852.793 -75.6259 253.823 -231.466 585.224 -273.258 178.435 -352.041 -960.317 PRESSAVG: 3905300 808.701 -77.5607 64.7357 -77.5607 423.964 -5.68729 77.9102 -8.18081 -1149.15 GPRESSAVG: 3905300 799.34 -63.3135 64.9656 -80.594 431.117 3.73971 76.9908 -13.6611 -1143.47 ENERGY: 3905300 6257.4730 12287.6359 5045.2217 252.0190 -113425.6675 1267.0976 2.6193 0.0000 35104.1114 -53209.4896 307.5604 -88313.6010 -53021.5000 308.2007 -12014.2410 159.2333 455581.1904 27.8392 28.9945 SMD 3905400 -5.22871 -6.10488 -34.3093 -0 -0 219.994 PRESSURE: 3905400 -11930.2 -556.294 104.779 -556.294 -11678.8 -66.9222 127.788 -56.4395 -13266.7 GPRESSURE: 3905400 674.275 -422.835 218.463 -329.985 585.579 -181.765 273.089 -121.561 -1006.96 PRESSAVG: 3905400 714.141 -123.122 173.9 -123.122 240.302 -5.32557 195.14 4.43921 -1137.45 GPRESSAVG: 3905400 726.256 -127.697 179.154 -110.972 241.457 -17.0464 192.648 14.8246 -1136.47 ENERGY: 3905400 6377.9347 12086.4006 5068.9281 225.5270 -113511.9416 1308.5241 3.4467 0.0000 35282.7169 -53158.4635 309.1252 -88441.1803 -52972.2274 308.8272 -12291.8844 84.2981 455252.4655 -61.0011 -56.2515 SMD 3905500 -4.87244 -6.60097 -34.0742 -0 -0 137.984 PRESSURE: 3905500 -12107.7 -92.839 325.326 -92.839 -11962.2 279.531 346.195 295.756 -13795.6 GPRESSURE: 3905500 339.703 45.2431 406.311 67.4605 -25.3929 45.4027 416.615 246.336 -1738.5 PRESSAVG: 3905500 737.845 -101.374 178.761 -101.374 392.769 9.46961 200.137 22.1874 -1121.38 GPRESSAVG: 3905500 727.502 -121.182 166.627 -111.57 383.807 12.0588 208.296 9.264 -1124.49 ENERGY: 3905500 6393.1422 12120.3710 5114.6401 229.9032 -113141.8360 985.6387 2.9076 0.0000 35148.3732 -53146.8601 307.9482 -88295.2332 -52959.7384 309.1379 -12621.8371 -474.7292 456816.0004 3.0797 -4.3942 SMD 3905600 -5.09985 -5.94521 -33.8351 -0 -0 54.5911 PRESSURE: 3905600 -11750.8 -213.864 -190.961 -213.864 -12084.1 286.277 -171.862 299.77 -13624.8 GPRESSURE: 3905600 671.664 -69.221 55.2531 -29.0502 400.364 239.449 180.723 223.641 -1353.25 PRESSAVG: 3905600 787.348 -11.3717 50.0583 -11.3717 425.465 -30.729 73.6251 -12.2314 -1151.85 GPRESSAVG: 3905600 781.529 -2.97092 55.4699 -6.48248 426.483 -34.5082 73.5734 -1.18303 -1151.5 ENERGY: 3905600 6444.7635 12234.1381 5057.4870 248.8595 -113280.2923 1094.8701 2.9498 0.0000 35095.2765 -53101.9477 307.4830 -88197.2242 -52916.3932 308.1866 -12486.5335 -93.7421 455859.9791 20.3194 18.8363 SMD 3905700 -4.94317 -5.85178 -33.7373 -0 -0 20.2648 PRESSURE: 3905700 -11004.4 -241.69 -122.75 -241.69 -11702.3 99.5122 -126.814 97.5458 -12795.6 GPRESSURE: 3905700 1301.02 -115.326 21.8282 -83.0477 776.242 101.977 60.8425 54.3183 -677.755 PRESSAVG: 3905700 746.095 -65.5415 62.2954 -65.5415 393.458 43.4967 72.0791 50.3092 -1177.17 GPRESSAVG: 3905700 744.03 -50.8836 67.4749 -73.959 399.727 51.5423 71.272 44.558 -1178.27 ENERGY: 3905700 6327.9947 12257.0934 5115.8309 247.7086 -113410.6655 1184.2134 3.6337 0.0000 35215.3534 -53058.8374 308.5350 -88274.1908 -52877.5585 308.6544 -11834.1243 466.5032 455060.5110 -12.5400 -11.5050 SMD 3905800 -4.89817 -5.96574 -33.9848 -0 -0 105.881 PRESSURE: 3905800 -10937.4 -123.662 533.304 -123.662 -11887.9 133.821 533.315 128.168 -13054 GPRESSURE: 3905800 792.067 -3.72965 380.771 -84.2028 358.192 239.744 409.064 49.3119 -1031.65 PRESSAVG: 3905800 730.175 -117.241 164.025 -117.241 337.219 25.348 165.722 21.3572 -1041.15 GPRESSAVG: 3905800 729.77 -127.788 159.992 -111.714 330.395 25.8917 153.945 24.7641 -1040.61 ENERGY: 3905800 6268.2901 12184.8090 5030.3987 240.9878 -113180.4299 1108.7108 2.9119 0.0000 35371.8378 -52972.4838 309.9060 -88344.3216 -52784.1807 308.9144 -11959.7898 39.5359 455307.7447 8.7469 6.5191 SMD 3905900 -4.97127 -5.90325 -34.0354 -0 -0 123.112 PRESSURE: 3905900 -11371.7 -111.974 201.598 -111.974 -11490.3 383.922 219.475 389.909 -12853.9 GPRESSURE: 3905900 606.213 -162.362 209.629 -104.596 559.032 156.964 269.228 189.893 -632.274 PRESSAVG: 3905900 669.139 -44.0803 224.565 -44.0803 321.907 178.722 241.91 184.915 -1068.02 GPRESSAVG: 3905900 674.719 -42.3571 218.678 -47.7251 321.411 177.752 245.91 170.96 -1067.56 ENERGY: 3905900 6291.0575 12226.2846 5116.3501 241.7940 -113342.4573 1145.9676 2.8264 0.0000 35281.3737 -53036.8034 309.1135 -88318.1771 -52849.2961 309.1391 -11905.2957 177.6571 454779.6571 -25.6564 -23.8089 SMD 3906000 -4.84954 -6.22362 -33.9808 -0 -0 103.805 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3906000 -11722.7 236.322 139.898 236.322 -11424 -243.823 163.228 -233.548 -13049.3 GPRESSURE: 3906000 219.415 135.273 199.465 200.812 605.275 -272.105 224.129 -272.1 -1153.85 PRESSAVG: 3906000 699.915 35.9273 180.901 35.9273 487.155 121.314 176.372 118.173 -1079.96 GPRESSAVG: 3906000 695.438 33.6424 177.633 40.1056 497.539 127.257 190.472 122.859 -1082.06 TIMING: 3906000 CPU: 3241.57, 0.0234336/step Wall: 3241.57, 0.0234336/step, 0.611877 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3906000 6361.9209 12130.5165 5049.7398 255.3869 -112917.2154 862.1742 2.9031 0.0000 35266.2709 -52988.3030 308.9811 -88254.5740 -52800.9272 308.9361 -12065.3133 -109.7190 456772.0000 35.7026 36.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3906000 WRITING COORDINATES TO DCD FILE AT STEP 3906000 WRITING COORDINATES TO RESTART FILE AT STEP 3906000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3906000 FINISHED WRITING RESTART VELOCITIES SMD 3906100 -4.77048 -6.4692 -33.5462 0 0 -47.5163 PRESSURE: 3906100 -11087 -32.4855 249.774 -32.4855 -11646.1 53.5253 267.855 73.2894 -12937.1 GPRESSURE: 3906100 856.088 111.235 175.961 -134.421 604.173 256.553 -23.4669 -15.9471 -943.979 PRESSAVG: 3906100 533.556 49.6946 185.57 49.6946 470.979 -17.9928 208.066 -1.80065 -1049.24 GPRESSAVG: 3906100 542.265 56.1243 187.526 41.629 469.395 -15.1696 189.057 0.000838495 -1042.61 ENERGY: 3906100 6345.4058 12332.4121 5090.5586 254.6699 -113390.2615 1124.0587 3.1368 0.0000 35166.1275 -53073.8921 308.1037 -88240.0196 -52898.1497 308.9912 -11890.0567 172.0937 456192.1123 -14.9010 -10.3176 SMD 3906200 -4.89088 -6.56279 -33.3966 0 0 -99.8299 PRESSURE: 3906200 -11273.3 -453.492 276.633 -453.492 -11782.6 451.22 299.307 471.963 -13261.5 GPRESSURE: 3906200 876.925 -241.623 87.2793 -299.976 487.438 216.657 202.186 386.571 -1039.23 PRESSAVG: 3906200 701.667 -60.8006 93.0724 -60.8006 395.459 220.383 114.385 240.456 -1058.98 GPRESSAVG: 3906200 701.085 -58.5117 88.8898 -54.3051 393.901 214.09 117.906 235.468 -1060.01 ENERGY: 3906200 6377.7435 12253.2337 5049.7997 240.3984 -113431.0137 1131.1089 4.0063 0.0000 35182.6954 -53192.0278 308.2489 -88374.7232 -53005.3736 308.9350 -12105.8002 108.3788 456518.8925 12.7163 11.6603 SMD 3906300 -5.20961 -6.97538 -33.3795 0 0 -106.13 PRESSURE: 3906300 -11281.1 -198.323 319.945 -198.323 -11905 365.472 336.633 379.642 -13294.5 GPRESSURE: 3906300 781.306 -64.7479 130.715 27.4116 406.476 222.362 179.861 262.379 -1355.66 PRESSAVG: 3906300 758.148 -40.2737 153.96 -40.2737 396.392 161.779 175.86 178.508 -1197.42 GPRESSAVG: 3906300 754.647 -54.8893 158.829 -46.8527 394.513 160.363 181.799 186.348 -1198.75 ENERGY: 3906300 6308.8376 12370.0793 5065.1396 242.3495 -113317.2789 1156.4699 2.4754 0.0000 35015.8886 -53156.0389 306.7874 -88171.9276 -52975.8728 308.9006 -12160.2038 -55.9588 456177.0324 -14.2927 -16.5309 SMD 3906400 -5.97036 -7.2998 -33.5947 0 0 -31.7032 PRESSURE: 3906400 -12049.1 -172.087 404.99 -172.087 -12085.8 205.941 420.245 217.125 -13013.4 GPRESSURE: 3906400 511.449 -322.176 237.442 -276.288 401.812 53.0958 141.974 2.43086 -1096.63 PRESSAVG: 3906400 788.222 -188.977 186.026 -188.977 405.023 114.939 203.089 129.158 -1227.07 GPRESSAVG: 3906400 788.129 -184.697 185.978 -184.419 397.986 117.369 201.528 125.762 -1226.7 ENERGY: 3906400 6454.0764 12194.1820 5057.3121 244.9158 -113421.1554 1175.7595 2.0615 0.0000 35177.2891 -53115.5590 308.2015 -88292.8481 -52930.8539 308.6757 -12382.7852 -61.1239 455795.4221 -11.2764 -13.5267 SMD 3906500 -6.28553 -7.75477 -33.6226 0 0 -22.3735 PRESSURE: 3906500 -12267.4 -47.0861 114.335 -47.0861 -12128.2 173.863 132.991 188.617 -13160.3 GPRESSURE: 3906500 172.192 -224.171 23.9519 -178.037 282.209 -49.9654 -174.611 74.0883 -1372.83 PRESSAVG: 3906500 737.843 -115.528 115.72 -115.528 342.243 81.6081 132.954 96.3143 -1058.59 GPRESSAVG: 3906500 739.987 -109.694 111.622 -113.634 344.246 78.947 144.324 84.9022 -1063.94 ENERGY: 3906500 6347.3833 12249.6304 5093.1268 254.3824 -113179.4144 1004.0778 2.9750 0.0000 35166.2929 -53061.5458 308.1052 -88227.8387 -52876.2393 308.9252 -12518.6779 -306.1438 457018.8173 7.1654 6.7651 SMD 3906600 -6.87105 -7.45192 -33.8537 -0 -0 57.5641 PRESSURE: 3906600 -11844.2 -116.946 129.416 -116.946 -11643 366.106 153.35 382.011 -12724.4 GPRESSURE: 3906600 476.813 -229.035 183.795 -62.6203 393.47 268.717 275.592 501.584 -888.521 PRESSAVG: 3906600 642.586 -165.276 154.403 -165.276 279.375 65.8655 174.258 79.8803 -928.504 GPRESSAVG: 3906600 637.417 -163.362 157.928 -154.079 284.451 63.4317 165.009 89.4511 -924.915 ENERGY: 3906600 6363.1635 12201.7758 5086.2923 257.7394 -113055.2001 1000.6424 4.2231 0.0000 35090.9549 -53050.4086 307.4451 -88141.3635 -52867.7509 308.2586 -12070.5444 -6.0795 456862.4594 -2.1812 -1.0156 SMD 3906700 -6.7724 -7.57007 -33.8119 -0 -0 42.6923 PRESSURE: 3906700 -11869.5 -202.03 56.7978 -202.03 -11618 341.885 74.6981 359.251 -13102.6 GPRESSURE: 3906700 550.508 -66.4423 190.987 -182.813 474.457 324.842 406.396 206.927 -1061.48 PRESSAVG: 3906700 632.749 -118.781 231.278 -118.781 349.74 178.406 251.702 194.956 -977.512 GPRESSAVG: 3906700 639.35 -123.353 239.935 -132.174 345.22 191.404 246.654 189.845 -975.816 ENERGY: 3906700 6346.1527 12119.8479 5095.0046 247.3281 -113330.8257 1148.7521 3.3574 0.0000 35232.8959 -53137.4870 308.6887 -88370.3830 -52951.8795 308.6432 -12196.7132 -12.1730 455834.8573 1.6591 2.9182 SMD 3906800 -6.52264 -7.15113 -33.8224 -0 -0 45.9779 PRESSURE: 3906800 -11779.8 -3.59618 22.4183 -3.59618 -12285.5 368.291 35.3214 378.883 -13015.3 GPRESSURE: 3906800 753.613 26.594 5.40208 -98.049 -71.1429 -30.1297 79.8766 44.3243 -845.36 PRESSAVG: 3906800 750.093 -138.143 106.049 -138.143 344.051 69.6079 121.001 79.8441 -1082.46 GPRESSAVG: 3906800 751.498 -139.195 97.7871 -139.736 352.839 57.8003 121.486 84.3319 -1081.34 ENERGY: 3906800 6340.4501 12274.7838 5055.2424 236.4045 -113294.1104 1085.9172 2.1896 0.0000 35103.0512 -53196.0715 307.5511 -88299.1227 -53016.3998 308.2591 -12360.2003 -54.2966 456010.7449 3.8940 7.6644 SMD 3906900 -6.36441 -7.27362 -33.8801 -0 -0 65.6998 PRESSURE: 3906900 -11756.5 -278.14 318.784 -278.14 -12384.1 246.087 333.21 241.472 -13190.7 GPRESSURE: 3906900 481.016 -118.089 220.637 -92.6563 84.9823 88.7869 331.887 89.8763 -890.196 PRESSAVG: 3906900 569.272 -152.114 187.161 -152.114 357.683 37.1862 199.569 41.4455 -973.754 GPRESSAVG: 3906900 570.498 -151.363 183.974 -146.6 356.855 37.0427 206.245 47.9211 -980.662 ENERGY: 3906900 6348.1058 12257.9855 5028.6779 242.1851 -113636.2532 1361.7399 1.8835 0.0000 35246.6502 -53149.0253 308.8092 -88395.6754 -52969.8013 308.9133 -12443.7412 -108.0658 455604.0608 -15.5996 -17.7695 SMD 3907000 -5.85839 -7.26693 -33.5741 0 0 -40.9635 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3907000 -11634.9 30.1415 365.53 30.1415 -12276.1 401.785 381.901 403.045 -13749.3 GPRESSURE: 3907000 694.443 216.369 315.253 -5.2628 451.133 345.38 267.509 426.081 -1290.25 PRESSAVG: 3907000 706.476 -79.9442 176.954 -79.9442 328.785 172.708 195.339 170.359 -1062.37 GPRESSAVG: 3907000 702.394 -88.9354 178.55 -84.2076 324.555 184.879 202 164.417 -1064.59 TIMING: 3907000 CPU: 3265.12, 0.0235499/step Wall: 3265.12, 0.0235499/step, 0.608372 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3907000 6375.1088 12186.9812 5052.5430 234.6049 -113310.0454 1231.8102 3.1541 0.0000 35017.0016 -53208.8415 306.7972 -88225.8431 -53028.4836 308.9837 -12553.4442 -48.2232 456457.4176 -9.0360 -12.5480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3907000 WRITING COORDINATES TO DCD FILE AT STEP 3907000 WRITING COORDINATES TO RESTART FILE AT STEP 3907000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3907000 FINISHED WRITING RESTART VELOCITIES SMD 3907100 -5.49778 -7.2306 -33.6087 0 0 -29.2837 PRESSURE: 3907100 -11404.2 -111.687 44.4207 -111.687 -11763.6 -13.9605 48.9918 -14.5015 -12705.1 GPRESSURE: 3907100 809.311 8.65039 -73.7436 45.0811 376.522 -70.6985 30.0244 3.32156 -774.651 PRESSAVG: 3907100 803.808 -121.434 95.6792 -121.434 334.29 69.1192 105.299 69.8352 -1015.8 GPRESSAVG: 3907100 798.79 -105.627 95.8761 -119.075 334.455 64.1087 97.8722 81.3172 -1014.78 ENERGY: 3907100 6295.3606 12314.1960 5043.3951 277.3968 -113397.2922 1194.3953 2.5355 0.0000 35103.1456 -53166.8672 307.5519 -88270.0128 -52979.6239 307.9972 -11957.6590 137.0607 455904.5170 40.7649 39.4886 SMD 3907200 -5.54724 -7.45615 -34.178 -0 -0 168.125 PRESSURE: 3907200 -11510.7 110.729 98.5216 110.729 -12226.5 -324.722 109.499 -325.378 -13637.3 GPRESSURE: 3907200 510.607 -81.7468 105.501 23.7217 2.28763 -32.4675 270.579 -75.1741 -1538.36 PRESSAVG: 3907200 702.778 -83.4738 69.3067 -83.4738 324.721 49.8835 75.1864 49.5014 -1070.16 GPRESSAVG: 3907200 707.989 -102.743 80.7226 -88.6968 322.593 55.0355 68.8869 44.0583 -1070.19 ENERGY: 3907200 6282.3113 12170.8483 5028.8311 234.3041 -113484.4003 1240.2286 2.0450 0.0000 35310.8657 -53214.9660 309.3718 -88525.8317 -53024.7179 308.5521 -12458.1727 -341.8230 456969.2677 -14.2201 -13.2030 SMD 3907300 -5.87291 -7.53478 -33.9264 -0 -0 80.3741 PRESSURE: 3907300 -11595 -73.7905 221.508 -73.7905 -12009.5 -332.223 232.572 -323.416 -12922.5 GPRESSURE: 3907300 636.908 -41.9676 195.208 -118.461 129.007 -118.809 284.581 33.2817 -822.001 PRESSAVG: 3907300 726.008 -83.3071 120.735 -83.3071 337.784 45.4315 133.326 49.8905 -1024.51 GPRESSAVG: 3907300 723.524 -77.597 120.089 -84.6281 347.525 31.8317 140.153 59.4851 -1030.47 ENERGY: 3907300 6299.0043 12171.4622 5077.8196 257.4472 -113357.0608 1353.1487 3.7013 0.0000 34977.2997 -53217.1779 306.4493 -88194.4777 -53033.2235 308.0096 -12175.6726 -18.6952 456816.8032 13.0923 13.5252 SMD 3907400 -5.78962 -7.75774 -33.9375 -0 -0 83.9119 PRESSURE: 3907400 -11581.8 146.372 17.1783 146.372 -11473.1 -146.195 34.0024 -132.473 -12432.5 GPRESSURE: 3907400 928.185 66.5758 234.053 -64.8057 571.505 40.8712 142.677 -29.5267 -369.682 PRESSAVG: 3907400 645.752 15.2435 37.833 15.2435 418.924 120.28 50.8952 129.531 -1036.74 GPRESSAVG: 3907400 657.112 17.9525 24.8717 14.7826 409.262 131.173 53.2315 115.865 -1028.04 ENERGY: 3907400 6263.0639 12198.8352 5099.8182 255.9741 -113402.2799 1413.7681 3.2849 0.0000 35121.2902 -53046.2452 307.7109 -88167.5355 -52862.1544 308.0313 -11829.1397 376.6694 457184.7720 9.3129 12.7768 SMD 3907500 -5.81568 -7.90893 -33.5481 0 0 -51.7339 PRESSURE: 3907500 -12374 74.2328 53.5161 74.2328 -11951.9 132.828 65.3163 140.505 -13425.7 GPRESSURE: 3907500 310.392 -57.7264 204.75 -99.5027 322.671 26.4338 148.227 90.8599 -1335.16 PRESSAVG: 3907500 586.491 -83.0845 78.1069 -83.0845 425.131 18.742 94.7784 30.3943 -1030.8 GPRESSAVG: 3907500 581.992 -80.4987 80.9629 -80.9133 422.097 16.3079 91.0002 23.9955 -1029.85 ENERGY: 3907500 6363.0662 12274.2127 5014.6075 238.9173 -113180.1100 1091.2984 2.4089 0.0000 35100.4703 -53095.1288 307.5285 -88195.5991 -52916.5496 308.9084 -12583.8708 -234.0330 458166.4142 -6.3929 -8.5879 SMD 3907600 -5.31878 -7.67236 -33.2458 0 0 -157.079 PRESSURE: 3907600 -11355.8 177.033 431.815 177.033 -11835.2 224.866 444.807 243.528 -13167.4 GPRESSURE: 3907600 1111 37.9611 268.002 -0.939883 378.197 153.434 332.766 136.192 -1020.3 PRESSAVG: 3907600 639.646 8.96286 95.3067 8.96286 404.605 -12.2568 106.775 1.26823 -1015.4 GPRESSAVG: 3907600 629.9 8.59105 100.953 8.28294 412.752 -19.8586 107.759 2.23373 -1019.25 ENERGY: 3907600 6398.1250 12267.9873 5010.8603 245.8613 -113839.6841 1643.8216 3.8386 0.0000 35197.3762 -53071.8138 308.3775 -88269.1901 -52886.6370 308.7152 -12119.4368 156.3019 457514.7334 9.6171 7.8012 SMD 3907700 -5.26009 -7.82085 -33.1241 0 0 -199.724 PRESSURE: 3907700 -11823.8 22.1495 111.105 22.1495 -11890.8 310.387 132.036 331.801 -13715.4 GPRESSURE: 3907700 437.033 -1.11077 316.299 63.9251 -61.7583 223.293 172.818 -37.5863 -1802.84 PRESSAVG: 3907700 764.319 7.44702 187.581 7.44702 365.516 -68.1116 204.083 -44.9116 -1136.8 GPRESSAVG: 3907700 770.766 3.58239 183.071 9.72103 365.507 -66.3149 197.992 -39.1794 -1142.27 ENERGY: 3907700 6326.0824 12253.1019 5075.5302 252.1086 -113134.2855 963.5473 4.7695 0.0000 35149.6402 -53109.5054 307.9593 -88259.1456 -52921.8249 308.5367 -12476.6587 -475.8543 459927.0862 -2.3226 -1.9979 SMD 3907800 -5.42577 -8.50344 -33.24 0 0 -159.819 PRESSURE: 3907800 -10975.2 16.3167 161.033 16.3167 -11702.6 298.266 178.221 305.055 -12977.2 GPRESSURE: 3907800 1101.12 -23.96 214.697 -14.6779 532.553 73.2805 389.838 -93.8347 -782.475 PRESSAVG: 3907800 769.86 -110.531 109.283 -110.531 390.034 42.1799 126.529 58.5883 -1261.51 GPRESSAVG: 3907800 763.772 -114.372 114.426 -104.457 388.864 48.8246 133.054 46.3214 -1253.8 ENERGY: 3907800 6329.4185 12271.8523 5039.3943 251.5623 -113572.1040 1441.9866 3.1730 0.0000 35147.6808 -53087.0362 307.9421 -88234.7171 -52897.9623 308.3798 -11885.0121 283.7335 457540.2412 -33.8710 -33.7200 SMD 3907900 -5.88358 -8.09455 -33.1247 0 0 -200.192 PRESSURE: 3907900 -11247.8 154.941 111.778 154.941 -11209.1 85.6697 127.869 88.626 -13079.4 GPRESSURE: 3907900 568.242 102.894 341.464 164.075 623.98 54.9679 268.183 90.5606 -946.521 PRESSAVG: 3907900 767.212 -72.6083 183.062 -72.6083 351.341 -23.1892 202.599 -21.9811 -1104.85 GPRESSAVG: 3907900 761.333 -73.2868 186.514 -87.1261 346.431 -26.8743 190.512 -11.1867 -1098.57 ENERGY: 3907900 6341.1928 12211.8387 5069.9381 248.3163 -113558.5541 1352.8172 1.8860 0.0000 35207.7513 -53124.8137 308.4684 -88332.5650 -52943.7845 309.0592 -11845.4147 81.9002 457107.6482 4.5690 3.0633 SMD 3908000 -5.79845 -8.33675 -33.0234 0 0 -235.759 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3908000 -11426.4 -385.984 -246.153 -385.984 -11733.8 -113.486 -234.186 -108.981 -12964 GPRESSURE: 3908000 586.493 -142.51 -43.5888 -163.56 192.876 -114.969 152.603 -117.137 -1123.36 PRESSAVG: 3908000 819.262 -37.288 91.2804 -37.288 415.363 -72.5492 106.351 -68.6147 -1209.92 GPRESSAVG: 3908000 829.586 -17.9746 80.6353 -34.2581 418.068 -68.3289 127.39 -61.0703 -1216.54 TIMING: 3908000 CPU: 3288.64, 0.0235185/step Wall: 3288.64, 0.0235185/step, 0.601029 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3908000 6255.4696 12177.5134 5032.9425 237.1661 -113268.7112 1141.1512 2.4331 0.0000 35308.6352 -53113.4001 309.3523 -88422.0353 -52919.4829 308.6296 -12041.3860 -114.6653 457001.6734 8.2362 10.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3908000 WRITING COORDINATES TO DCD FILE AT STEP 3908000 WRITING COORDINATES TO RESTART FILE AT STEP 3908000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3908000 FINISHED WRITING RESTART VELOCITIES SMD 3908100 -5.87559 -8.1907 -33.1566 0 0 -189.824 PRESSURE: 3908100 -11098.1 -343.158 -54.7535 -343.158 -12319.2 -76.9293 -37.0837 -74.3473 -13274.8 GPRESSURE: 3908100 807.204 -218.526 86.7069 -275.759 291.997 -217.252 278.122 -198.96 -1248.41 PRESSAVG: 3908100 782.684 -150.675 114.612 -150.675 343.416 -98.3297 126.532 -95.8764 -1059.32 GPRESSAVG: 3908100 784.787 -160.872 123.392 -136.885 349.015 -101.766 117.566 -102.23 -1055.12 ENERGY: 3908100 6284.9973 12235.5580 5031.4612 249.2807 -113602.9618 1403.9922 2.4759 0.0000 35310.5617 -53084.6348 309.3692 -88395.1965 -52900.0899 308.9652 -12230.6786 -49.7348 456444.6839 22.2586 26.2284 SMD 3908200 -5.92972 -7.6738 -33.6979 0 0 -2.1169 PRESSURE: 3908200 -11358.9 -86.116 -150.303 -86.116 -12245.2 -253.79 -132.744 -253.42 -13183.3 GPRESSURE: 3908200 780.005 -1.49937 55.7522 120.648 410.854 -302.137 272.578 -222.94 -948.171 PRESSAVG: 3908200 670.144 -113.834 120.126 -113.834 360.938 10.194 138.214 12.6701 -1147.95 GPRESSAVG: 3908200 669.995 -115.829 126.157 -132.036 357.372 2.18061 132.587 17.411 -1144.65 ENERGY: 3908200 6314.1916 12344.2970 5060.5840 246.2479 -113666.0811 1437.9889 2.1901 0.0000 35176.7651 -53083.8163 308.1969 -88260.5815 -52893.4690 309.2633 -12262.4967 80.8960 456273.4354 -38.9572 -39.0946 LDB: ============= START OF LOAD BALANCING ============== 3301.53 LDB: ============== END OF LOAD BALANCING =============== 3301.53 SMD 3908300 -5.83945 -7.25646 -33.3866 0 0 -110.624 PRESSURE: 3908300 -11315.7 -6.34436 18.995 -6.34436 -11952.9 199.35 35.3593 197.836 -13204.8 GPRESSURE: 3908300 789.627 43.009 469.088 67.4776 401.949 233.269 287.496 231 -1180.27 PRESSAVG: 3908300 784.84 -108.785 90.2181 -108.785 347.182 7.84675 107.494 6.4166 -1083.37 GPRESSAVG: 3908300 775.855 -104.852 88.5721 -101.585 348.209 18.7321 109.675 1.45867 -1082.9 ENERGY: 3908300 6324.9549 12168.7559 5027.7439 251.7503 -113212.2428 1147.9072 2.8032 0.0000 35249.6401 -53038.6873 308.8354 -88288.3274 -52850.5369 309.2469 -12157.8068 3.7672 456256.7470 16.2179 13.7201 LDB: ============= START OF LOAD BALANCING ============== 3303.86 LDB: TIME 3303.87 LOAD: AVG 1.60992 MAX 1.67013 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3246 LDB: TIME 3303.87 LOAD: AVG 1.60992 MAX 1.67013 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3246 LDB: ============== END OF LOAD BALANCING =============== 3303.87 SMD 3908400 -5.94537 -7.09779 -32.8065 0 0 -312.467 PRESSURE: 3908400 -12263.6 -143.919 -84.1901 -143.919 -12009.8 7.02077 -62.8767 8.38395 -13551.8 GPRESSURE: 3908400 146.34 -39.5693 84.5977 -235.125 269.184 105.11 -9.07334 91.1555 -1467.89 PRESSAVG: 3908400 772.436 -35.202 91.6401 -35.202 298.89 65.3678 111.012 62.6596 -981.096 GPRESSAVG: 3908400 781.91 -37.6626 89.5997 -32.9077 293.222 61.2995 108.447 51.2774 -983.821 ENERGY: 3908400 6361.5917 12262.2120 5063.3494 251.5610 -113114.7944 936.0784 5.2410 0.0000 35243.8944 -52990.8665 308.7851 -88234.7609 -52810.4383 308.7873 -12608.4154 -350.7895 456248.1254 30.0767 30.4371 SMD 3908500 -6.53397 -7.32714 -32.9394 0 0 -266.676 PRESSURE: 3908500 -11283.8 -148.5 419.649 -148.5 -11833.5 -76.3555 444.237 -75.6813 -12944.8 GPRESSURE: 3908500 990.877 -229.973 184.085 -319.745 604.284 57.1278 397.513 -46.1598 -793.696 PRESSAVG: 3908500 798.436 -68.486 126.646 -68.486 358.465 49.2653 150.11 49.4284 -1080.82 GPRESSAVG: 3908500 793.585 -66.0195 123.481 -70.8652 358.568 51.0587 153.489 48.4896 -1082.97 ENERGY: 3908500 6304.2800 12288.9376 5091.2827 236.0880 -113413.2448 1266.3733 6.4129 0.0000 35133.7256 -53086.1446 307.8199 -88219.8702 -52905.5980 308.7699 -12020.6990 267.1550 455741.7983 25.3600 23.0599 SMD 3908600 -7.01648 -7.73889 -33.2719 0 0 -151.487 PRESSURE: 3908600 -11753.5 -178.644 182.049 -178.644 -11594.8 13.1159 202.766 12.9236 -12799.2 GPRESSURE: 3908600 568.271 -161.222 -36.5407 -229.119 471.03 8.83826 211.049 -50.5115 -834.347 PRESSAVG: 3908600 784.452 31.2944 153.477 31.2944 358.998 41.1648 176.203 40.8128 -1134.67 GPRESSAVG: 3908600 780.31 30.262 160.34 34.9201 363.279 36.1375 172.043 57.0806 -1140.74 ENERGY: 3908600 6331.1006 12296.4037 5088.9917 238.3192 -113278.6248 1084.8506 6.0211 0.0000 35323.2038 -52909.7341 309.4799 -88232.9380 -52726.1785 309.8930 -12049.1687 68.3180 456653.0066 2.9261 0.9485 SMD 3908700 -7.54637 -7.30602 -33.6405 0 0 -23.8087 PRESSURE: 3908700 -11492.4 -213.847 493.128 -213.847 -11472.1 -254.476 514.479 -256.823 -12915.4 GPRESSURE: 3908700 726.824 -243.652 203.761 -54.5349 761.576 -262.042 199.199 -198.07 -806.006 PRESSAVG: 3908700 680.887 -45.0342 170.479 -45.0342 321.417 -110.547 188.691 -108.072 -1018.36 GPRESSAVG: 3908700 695.206 -45.3669 153.839 -46.3236 324.205 -110.095 192.819 -122.863 -1013.68 ENERGY: 3908700 6262.7088 12141.4970 5068.0013 261.9364 -113203.7536 1165.9904 4.7500 0.0000 35305.0371 -52993.8326 309.3208 -88298.8697 -52809.1772 308.9283 -11959.9624 227.4646 456429.7382 -5.3511 1.9115 SMD 3908800 -7.73847 -7.025 -33.8874 -0 -0 61.6344 PRESSURE: 3908800 -11283.2 13.9197 331.818 13.9197 -12078 218.01 351.775 214.392 -13547.6 GPRESSURE: 3908800 772.253 -29.8816 119.112 133.191 111.931 40.8201 203.786 297.499 -1471.55 PRESSAVG: 3908800 858.68 -27.8436 176.674 -27.8436 374.831 47.442 200.064 44.0269 -1129.47 GPRESSAVG: 3908800 850.561 -30.1532 175.899 -33.6336 375.038 42.9736 201.385 53.5512 -1121.48 ENERGY: 3908800 6279.6875 12247.3646 5096.3094 252.8868 -113292.7647 1106.3297 3.7540 0.0000 35365.2290 -52941.2035 309.8481 -88306.4325 -52751.7969 309.1863 -12302.9273 -195.7884 455063.1882 34.6806 34.7064 SMD 3908900 -7.75121 -6.66981 -34.057 -0 -0 120.19 PRESSURE: 3908900 -11365.3 -178.748 389.661 -178.748 -11875.4 35.5366 411.003 19.5046 -13286.2 GPRESSURE: 3908900 988.46 -26.5577 150.553 -232.326 408.071 -69.5331 328.544 -20.7152 -1084.03 PRESSAVG: 3908900 865.775 -28.0611 60.7682 -28.0611 304.476 7.11381 81.1321 -1.37275 -1060.92 GPRESSAVG: 3908900 856.267 -26.551 79.3474 -21.9033 305.98 7.52776 85.0288 0.219688 -1063.33 ENERGY: 3908900 6371.5940 12233.5484 5095.0937 236.4521 -113107.3125 1129.3588 2.8701 0.0000 35113.4616 -52924.9338 307.6423 -88038.3954 -52747.8948 308.5976 -12175.6282 104.1673 455583.9738 36.4436 32.9723 SMD 3909000 -7.61817 -6.56864 -34.0194 -0 -0 106.786 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3909000 -11633.5 45.4023 398.491 45.4023 -12397.3 231.927 413.448 216.299 -13159.6 GPRESSURE: 3909000 656.471 -41.3376 381.851 36.2684 79.4675 76.6764 96.3209 59.3223 -868.783 PRESSAVG: 3909000 800.618 -61.4834 128.826 -61.4834 280.48 -16.5305 147.358 -31.721 -1132.51 GPRESSAVG: 3909000 805.914 -68.4647 122.205 -58.8452 277.075 -9.51114 136.47 -35.8504 -1133.85 TIMING: 3909000 CPU: 3312.03, 0.023393/step Wall: 3312.03, 0.023393/step, 0.591324 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3909000 6412.0723 12292.7176 5046.8569 264.8940 -113162.5407 1065.2215 2.4669 0.0000 35081.0016 -52997.3099 307.3579 -88078.3115 -52813.8848 309.1426 -12396.8054 -44.2816 456164.1259 -17.1381 -16.9537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3909000 WRITING COORDINATES TO DCD FILE AT STEP 3909000 WRITING COORDINATES TO RESTART FILE AT STEP 3909000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3909000 FINISHED WRITING RESTART VELOCITIES SMD 3909100 -7.19305 -6.84264 -33.9514 -0 -0 82.8221 PRESSURE: 3909100 -11744.6 275.609 284.415 275.609 -12134.1 -323.614 295.968 -340.782 -13726.6 GPRESSURE: 3909100 269.084 228.296 216.698 186.612 166.959 -188.035 250.656 -162.546 -1586.65 PRESSAVG: 3909100 745.444 -66.818 89.3528 -66.818 337.16 32.6975 103.086 15.4629 -1056.74 GPRESSAVG: 3909100 743.543 -55.8555 93.2304 -72.453 335.364 34.0747 107.485 14.3775 -1057.89 ENERGY: 3909100 6367.8459 12290.5348 5126.8664 265.4194 -112976.9186 786.5608 2.6127 0.0000 35141.2991 -52995.7795 307.8862 -88137.0785 -52805.7082 308.0048 -12535.0837 -383.5358 457043.8161 8.6229 7.0070 SMD 3909200 -6.6382 -7.28171 -33.5993 0 0 -39.8408 PRESSURE: 3909200 -11275.4 -2.39123 282.27 -2.39123 -12102.3 117.095 293.916 107.547 -13183.4 GPRESSURE: 3909200 876.367 -112.912 287.281 -187.203 350.861 -80.2595 338.083 -73.0674 -1009.76 PRESSAVG: 3909200 807.363 -8.67602 38.1741 -8.67602 382.602 -103.607 49.0658 -117.984 -1122.78 GPRESSAVG: 3909200 804.944 -15.074 36.8524 -0.477338 377.282 -97.474 48.6574 -114.621 -1120.33 ENERGY: 3909200 6309.1571 12193.2112 5107.8715 257.0379 -113382.5135 1048.7438 2.8709 0.0000 35490.8600 -52972.7610 310.9488 -88463.6210 -52788.0403 308.8838 -12187.0496 72.4908 455113.2671 22.3939 20.6325 SMD 3909300 -6.37822 -7.3035 -33.4812 0 0 -81.211 PRESSURE: 3909300 -11644.5 215.215 376.66 215.215 -12308.4 -51.6173 381.365 -75.2188 -12523.3 GPRESSURE: 3909300 656.428 -58.0721 173.386 34.8933 -282.165 124.735 200.292 173.436 -679.424 PRESSAVG: 3909300 703.454 -73.2727 155.755 -73.2727 286.948 14.9032 164.869 -1.44558 -1018.92 GPRESSAVG: 3909300 710.744 -73.4609 153.926 -79.6729 289.087 6.34356 158.974 -2.41134 -1021.09 ENERGY: 3909300 6381.0679 12394.8497 5136.1132 264.5743 -113240.5172 1086.5381 3.1001 0.0000 35044.1401 -52930.1338 307.0350 -87974.2739 -52745.4794 309.5966 -12158.7603 -101.7205 454367.2521 -9.5072 -7.0876 SMD 3909400 -6.99216 -7.35182 -33.6449 0 0 -24.7022 PRESSURE: 3909400 -11194.1 66.2715 -214.378 66.2715 -11594.6 103.221 -210.878 80.7226 -12769.9 GPRESSURE: 3909400 785.865 -13.9448 -238.163 -8.97088 369.606 280.748 -177.563 193.533 -805.373 PRESSAVG: 3909400 700.714 -1.21225 193.067 -1.21225 383.229 -109.111 195.426 -134.252 -1102.58 GPRESSAVG: 3909400 698.63 2.15283 185.84 12.9387 386.521 -113.267 206.79 -140.96 -1103.24 ENERGY: 3909400 6309.6634 12269.7731 5061.7463 238.0719 -113386.5622 1267.3581 1.9587 0.0000 35239.4522 -52998.5385 308.7462 -88237.9908 -52814.4887 309.0566 -11852.8576 116.6995 454874.8493 -6.2112 -6.0293 SMD 3909500 -7.40192 -7.32604 -34.1241 -0 -0 141.414 PRESSURE: 3909500 -11655.2 57.1892 390.854 57.1892 -11647.8 -480.37 404.177 -497.696 -13098.7 GPRESSURE: 3909500 845.194 81.3182 174.772 -180.271 519.936 -288.055 198.127 -267.647 -820.619 PRESSAVG: 3909500 783.834 -87.4202 250.089 -87.4202 390.463 -55.795 263.481 -72.9689 -1139.07 GPRESSAVG: 3909500 786.653 -74.705 249.667 -107.124 402.035 -58.415 248.37 -59.1937 -1137.23 ENERGY: 3909500 6376.5672 12205.5427 5106.1062 263.4850 -113512.4611 1182.6430 3.6685 0.0000 35447.5665 -52926.8819 310.5695 -88374.4484 -52739.4477 309.0345 -12133.8894 181.5035 454154.0506 11.7431 17.1523 SMD 3909600 -7.45976 -7.41033 -33.7754 -0 -0 19.9555 PRESSURE: 3909600 -11875.9 65.9491 489.458 65.9491 -12340.7 -236.053 497.164 -242.653 -13626.4 GPRESSURE: 3909600 411.574 -187.699 340.025 37.8586 282.106 -52.0551 246.727 -35.1476 -1383.2 PRESSAVG: 3909600 740.897 -91.7072 149.813 -91.7072 280.43 -38.048 159.63 -47.7635 -998.914 GPRESSAVG: 3909600 736.785 -102.217 148.506 -86.2759 285.017 -30.3997 165.68 -51.2655 -1000.98 ENERGY: 3909600 6398.0991 12274.5521 5075.0618 260.4934 -113253.9061 925.0202 3.3096 0.0000 35359.5756 -52957.7944 309.7986 -88317.3700 -52776.0920 309.5732 -12614.3275 -229.8407 454790.1133 7.4710 6.9405 SMD 3909700 -7.53281 -7.1925 -33.9073 -0 -0 65.4141 PRESSURE: 3909700 -11643.6 30.0616 11.2313 30.0616 -12213.6 193.392 17.052 184.885 -12902.6 GPRESSURE: 3909700 461.877 -14.2721 344.978 -121.023 205.19 67.4778 89.5413 187.346 -876.39 PRESSAVG: 3909700 790.521 -83.8287 212.186 -83.8287 283.624 127.803 219.643 118.621 -1078.54 GPRESSAVG: 3909700 788.895 -85.1149 214.631 -87.7013 275.083 122.597 220.675 117.42 -1079.04 ENERGY: 3909700 6310.8027 12211.7296 5093.1563 252.6902 -113296.6702 1071.9229 2.5498 0.0000 35302.9824 -53050.8363 309.3028 -88353.8188 -52870.6285 309.2940 -12253.2724 -69.7743 454765.6398 -1.4651 -5.0200 SMD 3909800 -7.58091 -6.51212 -33.8363 -0 -0 40.4081 PRESSURE: 3909800 -11212.6 -616.157 -142.118 -616.157 -11925.5 425.953 -134.061 421.211 -13285.8 GPRESSURE: 3909800 923.994 -357.804 -121.059 -388.896 390.666 250.222 -149.607 7.66859 -903.219 PRESSAVG: 3909800 757.805 -71.2806 142.78 -71.2806 345.002 -32.8248 151.63 -36.6942 -1043.01 GPRESSAVG: 3909800 753.902 -63.7517 147.796 -64.3872 340.785 -31.1023 155.978 -40.5926 -1038.66 ENERGY: 3909800 6220.2009 12290.2015 5063.1043 247.0587 -113097.4431 1054.7993 4.1641 0.0000 35156.8367 -53061.0777 308.0223 -88217.9145 -52872.6871 308.8747 -12141.2885 137.1470 454909.6580 19.9337 18.6746 SMD 3909900 -7.22142 -6.23525 -33.9988 -0 -0 96.492 PRESSURE: 3909900 -11415.5 -15.4303 -83.0831 -15.4303 -11586.4 489.13 -72.4171 492.804 -13416.2 GPRESSURE: 3909900 884.476 101.496 -31.1716 2.10378 399.645 269.449 242.786 345.198 -1156.02 PRESSAVG: 3909900 667.403 -25.989 165.068 -25.989 456.654 148.874 172.336 146.535 -1183.6 GPRESSAVG: 3909900 675.914 -37.3546 163.796 -24.169 450.694 153.637 172.99 138.43 -1184.19 ENERGY: 3909900 6371.2937 12242.9122 5068.5552 251.1367 -113118.0934 879.7605 2.9408 0.0000 35286.3050 -53015.1894 309.1567 -88301.4944 -52834.1641 309.2244 -12139.3512 42.7007 454417.5498 -19.8476 -19.1954 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3910000 -7.16284 -6.52885 -34.115 -0 -0 136.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3910000 -10973.6 -169.041 400.561 -169.041 -11372.9 132.159 417.383 142.457 -13053.3 GPRESSURE: 3910000 905.334 -97.6308 165.194 47.9912 918.781 -9.19753 132.76 175.314 -1083.16 PRESSAVG: 3910000 695.136 2.68898 206.158 2.68898 432.964 57.7948 221.772 65.316 -1148.67 GPRESSAVG: 3910000 678.327 4.7796 202.631 -3.05313 441.375 56.1479 215.836 90.8252 -1152.82 TIMING: 3910000 CPU: 3335.59, 0.0235659/step Wall: 3335.59, 0.0235659/step, 0.589148 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910000 6302.6338 12250.1481 5043.7019 252.2317 -113158.8606 1085.0257 2.5506 0.0000 35146.0512 -53076.5177 307.9278 -88222.5689 -52895.6316 308.5559 -11799.9225 246.9837 455246.6287 -6.8573 -11.0379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 WRITING COORDINATES TO DCD FILE AT STEP 3910000 WRITING COORDINATES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART VELOCITIES SMD 3910100 -6.80573 -6.78047 -33.7447 -0 -0 7.52371 PRESSURE: 3910100 -11954.6 -174.462 21.9141 -174.462 -12047.7 75.3366 28.8673 86.2378 -13878.7 GPRESSURE: 3910100 224.94 -248.375 27.1964 -242.622 -43.0452 52.7322 39.4739 109.38 -1714.61 PRESSAVG: 3910100 704.085 -114.977 194.977 -114.977 506.564 19.3067 207.247 33.0518 -1192.17 GPRESSAVG: 3910100 723.203 -112.67 189.589 -111.772 503.165 19.2772 212.465 26.6176 -1198.49 ENERGY: 3910100 6343.9441 12329.3982 5035.2329 251.0997 -113092.4569 903.2903 1.3000 0.0000 35197.7897 -53030.4019 308.3811 -88228.1916 -52844.6742 309.0838 -12626.9921 -510.9037 454409.3412 6.1586 9.2914 SMD 3910200 -6.8494 -6.93307 -33.9637 -0 -0 83.2613 PRESSURE: 3910200 -10974.1 -79.0819 39.9942 -79.0819 -11944 294.428 49.4832 299.313 -12883.8 GPRESSURE: 3910200 990.384 84.1333 -5.58422 -63.7079 396.83 198.929 39.2591 161.91 -742.219 PRESSAVG: 3910200 819.065 -4.53648 108.824 -4.53648 344.352 146.663 116.876 153.904 -1175.41 GPRESSAVG: 3910200 820.719 2.25803 113.279 -7.93641 344.462 151.348 118.766 138.339 -1169.33 ENERGY: 3910200 6344.1255 12133.8002 5016.3601 257.0464 -113365.7877 1180.5582 1.5470 0.0000 35469.6752 -52962.6752 310.7632 -88432.3503 -52778.6325 309.5181 -11933.9866 214.9980 454507.1028 -3.9980 -1.3828 SMD 3910300 -6.63655 -7.37854 -33.7511 -0 -0 9.05856 PRESSURE: 3910300 -11082.7 20.3192 81.3041 20.3192 -12536.9 443.633 87.4955 453.484 -13594.4 GPRESSURE: 3910300 953.051 -37.8017 72.5615 50.9214 -68.8414 283.427 115.364 361.692 -1262.39 PRESSAVG: 3910300 905.979 28.6978 156.492 28.6978 351.887 47.6959 163.354 53.791 -1174.1 GPRESSAVG: 3910300 909.636 21.105 165.545 34.9093 346.06 39.0045 167.078 56.0487 -1174.86 ENERGY: 3910300 6347.6857 12193.3614 5078.1400 261.9979 -113581.7293 1299.4880 1.0132 0.0000 35460.0044 -52940.0387 310.6785 -88400.0431 -52758.5274 310.0805 -12404.7029 -126.0585 454960.8852 27.9214 26.9446 SMD 3910400 -6.65297 -7.53521 -33.8055 -0 -0 27.6241 PRESSURE: 3910400 -11101.5 -132.362 24.6988 -132.362 -12149 127.525 35.775 131.342 -13197.1 GPRESSURE: 3910400 946.511 -250.463 57.8675 -183.933 113.641 82.3813 -42.1373 196.339 -969.569 PRESSAVG: 3910400 806.021 27.6449 38.4742 27.6449 350.497 76.776 47.4384 83.9209 -1312.71 GPRESSAVG: 3910400 795.542 33.1789 37.2225 26.4603 347.469 79.6351 43.9217 96.0563 -1312.8 ENERGY: 3910400 6424.3051 12359.8855 5078.1725 237.7553 -113294.2983 1255.3875 1.9177 0.0000 35019.5812 -52917.2935 306.8198 -87936.8746 -52738.6253 309.7771 -12149.1749 30.1942 455151.1983 -52.0646 -56.5965 SMD 3910500 -7.00354 -7.69949 -33.7064 0 0 -7.14689 PRESSURE: 3910500 -11901.6 -65.3861 -149.436 -65.3861 -11813.9 389.11 -143.611 396.766 -13315.1 GPRESSURE: 3910500 418.219 -9.2259 104.773 -45.3523 220.857 286.797 -16.6538 261.76 -1218.13 PRESSAVG: 3910500 830.216 -119.306 130.735 -119.306 521.031 156.817 138.158 161.707 -1208.53 GPRESSAVG: 3910500 832.135 -123.634 128.118 -124.69 522.237 150.726 125.468 161.296 -1213.79 ENERGY: 3910500 6349.2025 12221.2402 5092.2478 250.7988 -113188.2126 1108.1373 2.1893 0.0000 35229.7383 -52934.6584 308.6611 -88164.3967 -52753.2958 309.2187 -12343.5221 -193.0181 455126.2361 47.5737 46.8598 SMD 3910600 -7.47722 -7.81273 -33.4426 0 0 -99.1618 PRESSURE: 3910600 -11199.8 -546.216 -61.8683 -546.216 -11529.4 6.67593 -58.437 17.3815 -12572.8 GPRESSURE: 3910600 1390.1 -418.227 83.4671 -294.353 914.202 -92.9763 91.5201 256.639 -206.37 PRESSAVG: 3910600 778.606 -215.704 -34.4401 -215.704 366.462 107.533 -26.5789 119.941 -1226.19 GPRESSAVG: 3910600 775.213 -216.428 -28.5326 -204.855 368.631 113.007 -9.07092 118.496 -1219.13 ENERGY: 3910600 6314.3253 12307.3461 5070.4769 245.8344 -113891.7970 1701.4294 2.2974 0.0000 35323.7490 -52926.3385 309.4847 -88250.0875 -52738.7009 309.5795 -11767.3415 699.3110 453702.4918 -27.0409 -25.0964 SMD 3910700 -7.25566 -8.21473 -33.4799 0 0 -86.5216 PRESSURE: 3910700 -11428.3 -434.633 -307.5 -434.633 -12108.2 199.841 -290.604 206.906 -12860.7 GPRESSURE: 3910700 712.619 -408.944 -285.794 -423.737 361.803 319.72 -205.612 313.252 -876.646 PRESSAVG: 3910700 786.663 -90.7821 65.602 -90.7821 454.047 85.128 75.7735 92.8793 -1100.05 GPRESSAVG: 3910700 790.536 -90.5255 48.7476 -89.5181 455.739 89.455 68.3968 90.0106 -1096.49 ENERGY: 3910700 6296.1105 12232.9153 5049.4872 256.3905 -113303.9926 1235.5041 2.3817 0.0000 35179.2075 -53051.9958 308.2183 -88231.2033 -52871.1426 309.5128 -12132.4188 65.9257 455458.6114 46.8883 49.9285 SMD 3910800 -7.64971 -8.58962 -33.2402 0 0 -170.137 PRESSURE: 3910800 -11532.7 -169.333 -18.6379 -169.333 -11688 -215.53 -2.48946 -219.278 -13067.4 GPRESSURE: 3910800 257.219 -96.4909 116.533 -192.731 543.628 -59.3673 81.945 -2.48199 -851.487 PRESSAVG: 3910800 691.771 -130.008 74.7631 -130.008 477.036 1.13942 91.6905 2.36911 -1120.39 GPRESSAVG: 3910800 692.319 -122.905 86.0594 -142.166 477.027 7.78631 97.1835 0.449651 -1125.55 ENERGY: 3910800 6303.7828 12251.8522 5059.7324 257.6529 -113290.6586 1082.7210 2.6418 0.0000 35265.1417 -53067.1338 308.9712 -88332.2755 -52884.6327 309.2015 -12096.0419 -16.8800 455664.2115 16.1393 14.5974 SMD 3910900 -7.94657 -8.53984 -33.6475 0 0 -28.9912 PRESSURE: 3910900 -11280.1 -246.196 -208.5 -246.196 -11692 -33.3126 -191.07 -37.016 -13695.5 GPRESSURE: 3910900 953.554 -250.129 -83.5802 -211.231 738.952 17.9017 -284.854 -149.057 -1464.56 PRESSAVG: 3910900 696.468 -78.8786 77.7541 -78.8786 395.246 71.6025 95.7896 69.1261 -1098.5 GPRESSAVG: 3910900 692.699 -79.2643 85.0494 -71.347 399.115 66.1985 86.6583 74.2349 -1100.61 ENERGY: 3910900 6347.2978 12166.5923 5080.1891 250.7800 -113510.1141 1215.6183 2.6012 0.0000 35274.1935 -53172.8417 309.0505 -88447.0353 -52988.1645 308.8399 -12222.5352 75.9814 455312.6689 -2.2626 -2.9316 SMD 3911000 -8.30927 -8.68218 -33.8039 -0 -0 24.9712 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3911000 -11478.3 -317.243 -318.94 -317.243 -12228.9 158.467 -292.649 156.434 -13941.1 GPRESSURE: 3911000 458.549 -206.101 -126.591 -89.003 111.997 20.9175 -100.413 25.3873 -1514.51 PRESSAVG: 3911000 681.071 -135.49 9.49604 -135.49 396.326 102.521 28.5036 100.619 -1189.56 GPRESSAVG: 3911000 683.642 -133.041 6.21449 -136.706 397.143 97.3286 31.793 97.6863 -1184.13 TIMING: 3911000 CPU: 3359.02, 0.0234277/step Wall: 3359.02, 0.0234277/step, 0.579184 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3911000 6443.8140 12219.6886 5044.4564 247.6618 -113226.7981 1142.3464 3.0756 0.0000 35092.8872 -53032.8681 307.4621 -88125.7553 -52854.5851 308.7412 -12549.4350 -314.6533 455436.2713 -37.3890 -34.4493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3911000 WRITING COORDINATES TO DCD FILE AT STEP 3911000 WRITING COORDINATES TO RESTART FILE AT STEP 3911000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3911000 FINISHED WRITING RESTART VELOCITIES SMD 3911100 -8.37782 -8.68064 -33.8679 -0 -0 46.8479 PRESSURE: 3911100 -11980 -60.804 123.781 -60.804 -11961.5 -86.8668 155.468 -93.0169 -13234 GPRESSURE: 3911100 177.13 174.77 212.777 36.222 442.776 25.7011 115.567 -52.5518 -1018.58 PRESSAVG: 3911100 702.16 -177.245 77.3299 -177.245 463.304 89.6362 105.506 84.8879 -1040.56 GPRESSAVG: 3911100 693.304 -180.443 69.0748 -175.578 461.231 88.8492 106.163 84.0839 -1047.14 ENERGY: 3911100 6362.1701 12254.5954 5090.4388 245.9456 -113026.6558 856.6151 3.9934 0.0000 35281.6980 -52931.1994 309.1163 -88212.8974 -52744.0888 309.4964 -12391.8445 -132.8926 455612.8243 41.6336 35.7990 SMD 3911200 -8.00154 -8.2072 -33.8107 -0 -0 26.6468 PRESSURE: 3911200 -11628.4 -323.373 -232.587 -323.373 -12304.8 -577.646 -205.18 -576.497 -12932.3 GPRESSURE: 3911200 759.642 -120.935 39.3909 -122.766 377.882 -269.529 -271.038 -346.403 -761.334 PRESSAVG: 3911200 665.384 -178.931 29.0951 -178.931 364.709 -23.317 61.23 -28.5026 -1039.34 GPRESSAVG: 3911200 674.446 -184.048 22.4257 -178.842 362.213 -13.9769 64.5987 -16.8877 -1037.55 ENERGY: 3911200 6333.7169 12328.9370 5043.5198 253.0077 -113331.7078 1192.3541 3.1951 0.0000 35212.7534 -52964.2239 308.5122 -88176.9773 -52779.4287 309.8704 -12288.4995 125.3965 455866.4706 -3.0836 -0.2960 SMD 3911300 -8.07093 -8.6014 -33.9523 -0 -0 75.4918 PRESSURE: 3911300 -11427.6 -281.308 -32.7792 -281.308 -11898.5 -138.906 -15.7842 -136.437 -13649.9 GPRESSURE: 3911300 619.083 -293.663 42.0734 -120.669 248.675 -244.68 60.5031 -192.62 -1585.21 PRESSAVG: 3911300 697.356 -98.7965 -37.9821 -98.7965 342.11 3.0412 -15.2413 7.84176 -1041.89 GPRESSAVG: 3911300 697.658 -104.416 -26.3066 -93.3977 345.376 -5.51091 -20.111 -1.2028 -1046.89 ENERGY: 3911300 6333.0575 12366.9884 5050.8065 241.2967 -113384.4922 1119.0408 3.7489 0.0000 35299.5079 -52970.0456 309.2723 -88269.5535 -52782.4297 309.5846 -12325.3455 -239.1517 455431.5776 -0.8077 -1.2844 SMD 3911400 -8.02525 -8.21034 -33.7115 0 0 -8.52564 PRESSURE: 3911400 -11190.6 -189.08 -180.038 -189.08 -11999.9 -204.528 -167.474 -198.921 -12847.1 GPRESSURE: 3911400 738.371 -220.685 -65.9374 -340.654 175.286 -175.559 -223.581 -17.8373 -955.301 PRESSAVG: 3911400 726.022 -208.143 16.3272 -208.143 331.421 -21.0473 30.007 -15.4914 -1073.35 GPRESSAVG: 3911400 726.135 -207.334 11.4995 -217.357 324.836 -23.4551 45.5655 -14.4858 -1071.28 ENERGY: 3911400 6389.6165 12344.5844 5055.8920 226.0003 -113172.1526 1025.5664 3.2757 0.0000 35096.5558 -53030.6615 307.4942 -88127.2173 -52853.0246 309.0230 -12012.5408 -13.8812 455745.4482 -5.3027 -6.7693 SMD 3911500 -7.71415 -8.41119 -33.3854 0 0 -122.132 PRESSURE: 3911500 -11597.9 -414.98 -200.734 -414.98 -12082 116.959 -189.65 115.272 -13187.5 GPRESSURE: 3911500 525.956 -351.258 -29.9664 -121.516 154.64 212.868 -159.197 177.361 -1042.84 PRESSAVG: 3911500 712.021 -241.038 113.478 -241.038 262.618 -2.52749 125.028 0.216718 -997.25 GPRESSAVG: 3911500 717.544 -239.901 115.812 -230.774 263.088 8.79286 105.8 -6.0215 -999.392 ENERGY: 3911500 6472.4741 12231.8720 5045.5840 243.9945 -113228.9332 1118.2809 3.6302 0.0000 35066.3916 -53046.7059 307.2299 -88113.0975 -52869.8011 308.3650 -12289.1489 -120.7463 455119.1938 -7.5368 -6.2534 SMD 3911600 -7.26513 -8.47858 -33.2165 0 0 -181.156 PRESSURE: 3911600 -11287.8 -159.336 -160.802 -159.336 -11539.9 0.702601 -144.487 -8.46715 -12606.2 GPRESSURE: 3911600 963.766 -64.4089 -170.024 -189.301 624.449 106.398 63.2567 -27.2555 -744.147 PRESSAVG: 3911600 673.353 -199.989 160.655 -199.989 223.774 55.6326 173.701 48.4358 -997.834 GPRESSAVG: 3911600 670.535 -199.039 157.264 -201.737 232.542 51.4324 176.045 58.1364 -1002.63 ENERGY: 3911600 6438.4548 12137.0706 5086.2274 235.5954 -113363.1318 1381.6722 3.6480 0.0000 35058.9277 -53021.5357 307.1645 -88080.4634 -52841.3344 308.1785 -11811.3254 281.3561 455968.8206 -33.5688 -33.1853 SMD 3911700 -7.73779 -8.47947 -33.403 0 0 -116.741 PRESSURE: 3911700 -11167.1 -255.42 -208.194 -255.42 -11713.3 288.564 -191.284 283.033 -12746.2 GPRESSURE: 3911700 818.165 115.84 -128.544 4.13457 524.424 216.467 -32.6179 -30.1508 -973.183 PRESSAVG: 3911700 655.541 -162.278 69.7016 -162.278 424.393 34.1349 87.5326 28.0319 -1059.13 GPRESSAVG: 3911700 652.951 -159.675 78.393 -166.91 417.794 36.0939 94.1403 19.1728 -1051.43 ENERGY: 3911700 6278.1359 12336.5872 5021.9935 247.5872 -113443.6585 1319.3577 5.9341 0.0000 35261.8766 -52972.1863 308.9426 -88234.0629 -52782.5310 308.2914 -11875.5449 123.1352 456236.0492 6.9347 6.4389 SMD 3911800 -7.89068 -8.20747 -33.7436 -0 -0 1.25643 PRESSURE: 3911800 -11197.8 -361.033 365.771 -361.033 -11688.7 148.372 383.889 142.292 -12789.5 GPRESSURE: 3911800 732.114 -284.212 251.345 -195.284 652.16 149.666 376.177 45.3782 -874.571 PRESSAVG: 3911800 585.286 -213.111 143.347 -213.111 459.335 58.5128 162.347 50.7588 -1008.94 GPRESSAVG: 3911800 580.252 -210.976 135.162 -217.075 461.359 59.7146 162.904 58.2967 -1004.82 ENERGY: 3911800 6463.5511 12295.1796 5016.8872 232.9949 -113447.5750 1232.9106 5.6922 0.0000 35211.8561 -52988.5033 308.5044 -88200.3594 -52810.7326 309.7250 -11891.9659 169.9011 455912.5485 11.8946 12.2654 SMD 3911900 -7.5413 -7.73372 -34.1953 -0 -0 157.811 PRESSURE: 3911900 -11061.2 -661.727 -99.9816 -661.727 -11846 59.3249 -89.3239 56.8867 -13154.5 GPRESSURE: 3911900 843.371 -402.532 13.5699 -236.725 318.039 208.436 31.2871 -11.4457 -1079.87 PRESSAVG: 3911900 750.218 -206.742 183.138 -206.742 260.939 99.5261 197.279 93.6961 -1020.52 GPRESSAVG: 3911900 756.759 -203.371 188.972 -208.171 268.319 90.5736 192.569 83.9219 -1019.55 ENERGY: 3911900 6275.8635 12410.8579 4989.8465 255.2512 -113436.0976 1285.8457 3.2591 0.0000 35250.7037 -52964.4699 308.8447 -88215.1736 -52778.1331 309.8949 -12020.5791 27.1806 456114.6476 -3.1225 1.8434 SMD 3912000 -7.68204 -7.54876 -33.7931 -0 -0 17.7614 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3912000 -11470.3 -497.311 372.241 -497.311 -12236.1 155.671 382.631 154.762 -13639.9 GPRESSURE: 3912000 645.039 -332.862 463.981 -369.574 -6.73851 310.962 416.951 233.27 -1436.38 PRESSAVG: 3912000 665.191 -197.081 194.669 -197.081 353.057 98.6421 204.618 94.9026 -1041.32 GPRESSAVG: 3912000 668.787 -202.556 197.763 -195.63 350.042 94.9596 204.814 101.132 -1040.44 TIMING: 3912000 CPU: 3382.51, 0.0234866/step Wall: 3382.51, 0.0234866/step, 0.574117 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3912000 6311.4749 12293.3872 4986.9224 273.1866 -113223.2919 1119.4729 2.7714 0.0000 35169.0320 -53067.0445 308.1292 -88236.0765 -52877.4150 309.4516 -12448.7742 -266.0265 457166.2204 -7.6917 -7.2023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3912000 WRITING COORDINATES TO DCD FILE AT STEP 3912000 WRITING COORDINATES TO RESTART FILE AT STEP 3912000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3912000 FINISHED WRITING RESTART VELOCITIES SMD 3912100 -7.49964 -7.60573 -33.567 0 0 -61.14 PRESSURE: 3912100 -11799.3 -516.801 296.28 -516.801 -12414.8 -58.4751 307.685 -56.1968 -14083.2 GPRESSURE: 3912100 710.023 -208.567 248.061 -260.569 110.982 -27.8367 232.443 123.691 -1714.6 PRESSAVG: 3912100 779.345 -175.007 97.0961 -175.007 435.711 99.4137 107.175 97.3356 -1080.23 GPRESSAVG: 3912100 781.678 -171.772 90.1245 -190.223 432.832 105.53 111.801 99.7506 -1086.87 ENERGY: 3912100 6351.6508 12190.9907 5025.4790 250.4312 -113338.0208 1240.7042 2.3583 0.0000 35220.4466 -53055.9600 308.5796 -88276.4066 -52865.4615 309.0165 -12765.7708 -297.8654 456427.7548 44.9432 42.5481 SMD 3912200 -7.32968 -7.5123 -33.5177 0 0 -78.6286 PRESSURE: 3912200 -12057.3 -384.738 477.581 -384.738 -11830.8 112.671 489.19 112.068 -13511.6 GPRESSURE: 3912200 429.379 -101.134 479.654 -132.26 612.008 203.542 310.01 148.748 -1204.8 PRESSAVG: 3912200 744.374 -104.1 148.467 -104.1 414.166 75.82 162.611 75.642 -1218.34 GPRESSAVG: 3912200 740.005 -115.137 152.272 -80.4822 419.984 71.1081 154.294 71.9001 -1220.23 ENERGY: 3912200 6451.3970 12158.4311 5099.9771 236.2841 -113170.6602 1108.7955 3.1377 0.0000 35129.6307 -52983.0070 307.7840 -88112.6376 -52806.0681 309.7057 -12466.5415 -54.4708 455758.1435 -19.9331 -20.0802 LDB: ============= START OF LOAD BALANCING ============== 3395.42 LDB: ============== END OF LOAD BALANCING =============== 3395.42 SMD 3912300 -7.2841 -7.52136 -34.1551 -0 -0 142.454 PRESSURE: 3912300 -11611.3 -358.681 16.1358 -358.681 -11527.2 304.259 29.7515 302.167 -13312.2 GPRESSURE: 3912300 585.24 -82.5232 65.4338 -84.328 734.354 269.171 -141.217 348.959 -1243.29 PRESSAVG: 3912300 600.172 -131.691 231.524 -131.691 431.675 97.5906 244.867 97.6677 -1070.04 GPRESSAVG: 3912300 590.865 -124.577 225.359 -140.343 426.678 96.8797 244.793 89.7598 -1073.45 ENERGY: 3912300 6318.8113 12297.3468 5033.6931 231.3837 -113438.7314 1384.6953 4.1095 0.0000 35186.0806 -52982.6112 308.2786 -88168.6918 -52796.2120 309.4579 -12150.2099 25.4360 456779.3021 -12.7310 -18.6348 LDB: ============= START OF LOAD BALANCING ============== 3397.76 LDB: TIME 3397.77 LOAD: AVG 1.61806 MAX 1.68441 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3331 LDB: TIME 3397.77 LOAD: AVG 1.61806 MAX 1.68441 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3331 LDB: ============== END OF LOAD BALANCING =============== 3397.77 SMD 3912400 -7.47857 -7.67349 -34.0429 -0 -0 103.125 PRESSURE: 3912400 -11140.2 31.8013 151.349 31.8013 -11424.8 -157.793 160.999 -166.558 -12794.1 GPRESSURE: 3912400 754.215 38.3399 -41.2552 35.9832 727.316 54.0274 96.7507 74.2189 -843.573 PRESSAVG: 3912400 722.869 -89.4844 110.356 -89.4844 504.017 54.1309 122.049 45.4354 -1177.8 GPRESSAVG: 3912400 719.659 -96.3332 110.212 -87.3791 499.018 56.6304 122.886 55.4638 -1168.26 ENERGY: 3912400 6327.1199 12247.0649 5061.5313 229.1200 -113445.2933 1255.5830 3.8195 0.0000 35255.3839 -53065.6707 308.8857 -88321.0547 -52876.3086 309.6998 -11786.3610 212.6528 456501.3395 16.3612 16.8051 SMD 3912500 -7.61037 -7.50505 -33.4165 0 0 -114.831 PRESSURE: 3912500 -11566.2 -167.718 247.778 -167.718 -12554.3 -99.2847 259.19 -93.7735 -13784.6 GPRESSURE: 3912500 477.03 -138.653 197.367 -128.368 161.938 -75.8912 235.257 71.9951 -1385.66 PRESSAVG: 3912500 647.018 -69.9322 150.951 -69.9322 431.951 23.4766 161.759 23.8465 -1103.56 GPRESSAVG: 3912500 663.31 -67.08 157.594 -76.9954 433.233 26.3492 166.085 15.12 -1101.94 ENERGY: 3912500 6390.9135 12315.7232 5047.2605 253.5924 -113448.1230 1281.3428 3.7837 0.0000 35193.3780 -52962.1288 308.3425 -88155.5068 -52784.8491 308.9276 -12635.0446 -248.8968 456128.9165 -8.1984 -1.7978 SMD 3912600 -7.6399 -7.06615 -33.629 0 0 -41.3293 PRESSURE: 3912600 -10942.6 -111.986 12.5117 -111.986 -11768.7 35.1763 31.4927 48.9875 -13062.2 GPRESSURE: 3912600 1016.55 -197.351 38.1053 42.0017 452.443 19.9873 -11.2776 217.025 -1056.2 PRESSAVG: 3912600 751.453 -94.2088 174.467 -94.2088 414.868 28.0509 189.624 38.0246 -1137.35 GPRESSAVG: 3912600 737.248 -96.2473 172.003 -86.8367 411.634 26.4231 189.626 36.6881 -1139.7 ENERGY: 3912600 6290.2651 12318.2038 5054.4611 224.5694 -113471.1021 1229.2661 4.6021 0.0000 35433.3130 -52916.4217 310.4447 -88349.7347 -52737.2378 309.4901 -11924.4912 137.5995 456356.7373 9.6585 3.0607 SMD 3912700 -7.35312 -7.52052 -33.8304 -0 -0 28.2705 PRESSURE: 3912700 -11648.1 -216.526 210.264 -216.526 -12242.9 265.995 225.938 270.71 -13268.8 GPRESSURE: 3912700 544.293 -86.4994 110.237 -211.103 22.6873 187.256 402.591 279.68 -1274.78 PRESSAVG: 3912700 643.907 -148.763 176.958 -148.763 303.792 -6.34588 194.269 2.73531 -1002.5 GPRESSAVG: 3912700 648.767 -138.167 172.291 -160.129 303.193 -6.91472 190.303 6.05063 -1003.04 ENERGY: 3912700 6319.6956 12186.6414 5041.7984 246.6453 -113292.0058 1072.5893 3.8302 0.0000 35461.8816 -52958.9241 310.6950 -88420.8057 -52771.4960 309.9014 -12386.6026 -235.9328 456942.0929 -18.2666 -17.0270 SMD 3912800 -7.43351 -7.84229 -33.5337 0 0 -75.1379 PRESSURE: 3912800 -11560.4 47.8944 117.985 47.8944 -12182.8 -276.763 128.981 -269.248 -13093.2 GPRESSURE: 3912800 649.739 64.4846 65.898 -13.8572 141.462 -135.716 121.904 -212.786 -1138.56 PRESSAVG: 3912800 703.114 -142.274 90.6502 -142.274 247.425 69.5227 104.934 78.3229 -940.916 GPRESSAVG: 3912800 712.877 -148.463 87.001 -131.46 252.374 77.2655 111.213 71.461 -948.991 ENERGY: 3912800 6418.1026 12310.0785 5079.4645 257.5684 -113100.4867 1091.2570 3.8367 0.0000 35076.2591 -52863.9199 307.3164 -87940.1789 -52685.0790 309.4511 -12278.7888 -115.7866 456187.7346 3.2073 5.4200 SMD 3912900 -7.2638 -8.02492 -33.6194 0 0 -45.723 PRESSURE: 3912900 -11291.1 -168.195 -113.447 -168.195 -12263.7 227.894 -100.245 241.164 -13807.3 GPRESSURE: 3912900 852.315 -84.3087 5.94471 -172.781 162.616 227.49 -48.8521 18.7594 -1435.15 PRESSAVG: 3912900 697.862 -17.3113 144.061 -17.3113 309.412 69.4412 153.911 79.2405 -1037.3 GPRESSAVG: 3912900 686.784 -27.5203 157.515 -18.922 300.718 66.2213 149.895 77.3996 -1033.56 ENERGY: 3912900 6427.7520 12259.2787 5037.9117 246.5479 -113097.9715 1036.2844 4.5284 0.0000 35335.8509 -52749.8176 309.5907 -88085.6684 -52569.0568 309.6494 -12454.0291 -140.0741 456435.5138 -10.0081 -15.3537 SMD 3913000 -7.26739 -7.67145 -33.3727 0 0 -131.75 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3913000 -11602 -107.048 352.225 -107.048 -11663 155.396 358.604 164.016 -13135.5 GPRESSURE: 3913000 467.025 -139.031 188.938 -88.9672 556.825 14.0047 262.145 73.0838 -1093.06 PRESSAVG: 3913000 671.694 -106.257 187.305 -106.257 436.351 -4.87015 197.12 2.54713 -1182 GPRESSAVG: 3913000 663.947 -99.8662 172.033 -96.2273 443.986 -9.68916 200.162 13.4579 -1179.75 TIMING: 3913000 CPU: 3406, 0.0234936/step Wall: 3406, 0.0234936/step, 0.567762 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3913000 6412.4011 12254.0498 5052.6084 236.8726 -113249.9680 1139.4997 3.0808 0.0000 35380.1506 -52771.3049 309.9789 -88151.4555 -52586.1651 310.5654 -12133.5058 -23.0701 455877.7326 -24.6518 -23.9378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3913000 WRITING COORDINATES TO DCD FILE AT STEP 3913000 WRITING COORDINATES TO RESTART FILE AT STEP 3913000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3913000 FINISHED WRITING RESTART VELOCITIES SMD 3913100 -7.23041 -7.47257 -33.3825 0 0 -128.72 PRESSURE: 3913100 -11662.9 -69.5885 -49.1143 -69.5885 -12309.9 323.267 -49.621 333.584 -13364.8 GPRESSURE: 3913100 462.861 -312.276 -21.0069 -184.292 -196.045 271.892 141.96 95.9593 -1406.03 PRESSAVG: 3913100 681.991 -111.836 268.697 -111.836 344.742 80.7109 270.903 87.0355 -1069.45 GPRESSAVG: 3913100 692.756 -108.563 278.432 -127.969 344.622 83.9797 269.482 81.8474 -1074.91 ENERGY: 3913100 6464.3222 12406.8549 5024.9803 228.0064 -112867.7282 899.1119 1.3489 0.0000 35153.9946 -52689.1089 307.9974 -87843.1035 -52504.9125 310.2214 -12445.8621 -379.7362 457690.4609 -14.2396 -12.5101 SMD 3913200 -7.41518 -7.72541 -33.5324 0 0 -76.999 PRESSURE: 3913200 -11316.4 -194.588 368.479 -194.588 -11084.1 354.73 367.082 363.156 -12850 GPRESSURE: 3913200 991.09 -32.5235 312.575 -191.898 749.28 170.828 456.582 19.7457 -704.722 PRESSAVG: 3913200 516.603 -115.035 211.813 -115.035 483.523 -2.15459 212.237 6.92942 -1001.72 GPRESSAVG: 3913200 527.001 -113.561 214.647 -106.058 482.749 -4.55076 212.858 3.83162 -1004.44 ENERGY: 3913200 6405.1189 12285.1357 5023.5941 244.8920 -113553.1015 1386.2576 2.4360 0.0000 35451.8973 -52753.7700 310.6075 -88205.6672 -52571.6813 310.3860 -11750.1632 345.2160 456096.9718 -0.5320 1.7705 SMD 3913300 -6.96254 -7.65502 -33.4254 0 0 -114.486 PRESSURE: 3913300 -12090.6 -265.867 589.712 -265.867 -11514.6 307.154 592.171 311.014 -13606.5 GPRESSURE: 3913300 322.484 -172.149 256.94 -263.321 397.019 256.492 272.372 324.827 -1406.75 PRESSAVG: 3913300 611.928 -163.593 215.344 -163.593 563.64 77.1742 215.235 83.8798 -1129.01 GPRESSAVG: 3913300 609.482 -168.884 211.734 -160.64 566.007 79.7321 211.044 83.5216 -1120.13 ENERGY: 3913300 6428.0493 12371.6341 5039.3504 253.6623 -113441.5657 1274.7035 2.9001 0.0000 35411.8988 -52659.3672 310.2570 -88071.2661 -52474.9569 310.9947 -12403.8801 -229.0813 457003.8412 15.5194 18.4517 SMD 3913400 -7.11783 -7.55045 -33.3835 0 0 -129.398 PRESSURE: 3913400 -11175.8 -338.671 -2.94792 -338.671 -11056 -155.467 1.00538 -148.875 -12581.7 GPRESSURE: 3913400 1659.82 -262.205 -135.789 -46.5133 1294.41 -123.102 223.339 -197.282 -681.909 PRESSAVG: 3913400 671.118 -170.616 179.864 -170.616 444.595 182.618 181.166 187.45 -1152.43 GPRESSAVG: 3913400 673.597 -163.314 188.942 -176.838 447.836 189.186 181.784 183.377 -1154.89 ENERGY: 3913400 6336.3334 12360.2675 4964.3323 246.3608 -113464.1081 1415.8912 2.0502 0.0000 35408.4158 -52730.4569 310.2265 -88138.8727 -52547.5330 310.5986 -11604.5186 757.4417 456346.4350 -12.2379 -11.1535 SMD 3913500 -7.40958 -7.91819 -33.4172 0 0 -118.037 PRESSURE: 3913500 -11623.1 -398.574 364.959 -398.574 -11856 204.892 372.484 206.223 -13375.7 GPRESSURE: 3913500 690.501 -270.545 378.889 -217.57 655.032 66.5478 243.047 164.942 -1073.2 PRESSAVG: 3913500 701.931 -157.691 126.978 -157.691 433.717 96.4203 137.374 99.3606 -1241.77 GPRESSAVG: 3913500 688.812 -162.885 115.635 -151.293 434.468 86.5335 138.29 112.397 -1237.4 ENERGY: 3913500 6361.2828 12284.1521 5062.0430 263.3027 -113179.1665 1101.4076 2.1765 0.0000 35337.7148 -52767.0869 309.6071 -88104.8017 -52583.2250 309.8825 -12284.9567 90.7764 457260.4532 -35.3753 -38.0384 SMD 3913600 -7.80613 -7.57888 -33.7213 0 0 -12.7326 PRESSURE: 3913600 -11800.8 -469.407 188.788 -469.407 -12627.1 240.73 194.575 240.288 -13733.3 GPRESSURE: 3913600 406.294 -130.987 240.008 -363.297 -237.064 206.632 117.698 -45.7651 -1451.16 PRESSAVG: 3913600 789.927 -137.802 171.478 -137.802 353.059 53.2729 176.401 56.7937 -1028.76 GPRESSAVG: 3913600 787.734 -133.382 183.237 -145.809 351.042 56.0334 174.275 54.104 -1035.03 ENERGY: 3913600 6403.1310 12464.8479 4993.5130 229.6239 -113103.5248 980.2462 2.6497 0.0000 35200.4555 -52829.0576 308.4045 -88029.5131 -52636.5934 310.0569 -12720.4209 -427.3093 457513.7349 38.0749 34.5832 SMD 3913700 -8.09464 -7.48254 -34.3007 -0 -0 188.193 PRESSURE: 3913700 -11501.3 -238.954 253.637 -238.954 -12090.7 -83.7047 266.371 -93.9242 -12553.4 GPRESSURE: 3913700 738.75 -412.083 92.3247 -123.295 280.385 -44.7122 196.319 -204.555 -671.816 PRESSAVG: 3913700 787.652 -157.958 265.648 -157.958 341.081 122.583 273.752 117.449 -1091.74 GPRESSAVG: 3913700 795.367 -164.191 257.161 -147.406 330.388 133.509 284.775 113.997 -1087.94 ENERGY: 3913700 6351.5517 12284.7958 5029.0103 256.6665 -113326.6309 1264.1471 2.8798 0.0000 35383.0240 -52754.5557 310.0041 -88137.5797 -52570.4925 309.9234 -12048.4819 115.7729 457150.9801 12.3321 12.6064 SMD 3913800 -8.12557 -7.48607 -34.1627 -0 -0 139.884 PRESSURE: 3913800 -11368.7 54.7813 149.781 54.7813 -12199.1 140.339 154.596 131.56 -12891.2 GPRESSURE: 3913800 768.819 -113.903 42.7626 57.3216 267.966 169.958 127.348 21.4608 -976.963 PRESSAVG: 3913800 682.731 -52.6832 154.625 -52.6832 372.009 140.296 164.842 134.722 -1107.49 GPRESSAVG: 3913800 671.998 -65.2136 162.465 -57.3096 381.277 119.471 155.685 143.411 -1112.84 ENERGY: 3913800 6431.3902 12280.1132 5045.5988 243.5653 -113449.2693 1268.1783 2.0910 0.0000 35506.3157 -52672.0167 311.0843 -88178.3324 -52483.5543 311.0856 -12152.9924 19.9407 456052.2161 -17.5819 -19.8566 SMD 3913900 -7.55923 -7.88764 -33.765 -0 -0 1.40616 PRESSURE: 3913900 -11401.4 188.375 189.445 188.375 -11649.1 -36.7536 194.583 -44.4483 -14109.2 GPRESSURE: 3913900 551.354 76.5628 275.921 56.4494 386.197 14.8237 199.815 -118.89 -1758.6 PRESSAVG: 3913900 708.003 -51.1244 206.899 -51.1244 433.482 80.775 211.048 70.274 -1192.25 GPRESSAVG: 3913900 714.77 -35.5864 200.194 -63.6482 432.381 94.1822 214.634 60.7966 -1189.22 ENERGY: 3913900 6466.2340 12352.2742 5026.5184 235.0787 -113216.9663 1152.5214 1.6341 0.0000 35401.9821 -52580.7233 310.1701 -87982.7054 -52399.7609 311.5502 -12386.5373 -273.6819 457080.5694 -16.9228 -14.0240 SMD 3914000 -7.5712 -7.4919 -33.2595 0 0 -174.561 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3914000 -11142.9 -60.8777 221.877 -60.8777 -11967.3 131.865 230.629 134.758 -12902.6 GPRESSURE: 3914000 865.015 85.1486 199.672 166.675 345.862 238.426 212.69 260.593 -802.783 PRESSAVG: 3914000 754.356 -61.1923 135.155 -61.1923 274.907 39.8431 139.978 37.6147 -1064.33 GPRESSAVG: 3914000 754.603 -70.9941 135.585 -54.4909 280.975 45.6457 151.365 45.2791 -1059.61 TIMING: 3914000 CPU: 3429.55, 0.0235504/step Wall: 3429.55, 0.0235504/step, 0.562592 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3914000 6413.0948 12349.1579 5013.6407 267.0590 -113435.0233 1212.9598 0.9541 0.0000 35518.4678 -52659.6891 311.1907 -88178.1569 -52475.8408 311.0942 -12004.2746 136.0316 456682.1019 -11.6887 -8.0124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3914000 WRITING COORDINATES TO DCD FILE AT STEP 3914000 WRITING COORDINATES TO RESTART FILE AT STEP 3914000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3914000 FINISHED WRITING RESTART VELOCITIES SMD 3914100 -7.40213 -7.7934 -33.4576 0 0 -106.078 PRESSURE: 3914100 -11529.8 -224.183 210.283 -224.183 -12556.4 111.46 212.425 111.978 -13055.3 GPRESSURE: 3914100 428.342 -158.069 370.557 -127.6 -350.031 -49.689 151.757 34.7991 -1023.81 PRESSAVG: 3914100 822.391 -84.1216 81.502 -84.1216 358.589 78.5466 85.4517 78.0318 -1203.18 GPRESSAVG: 3914100 825.326 -80.3524 80.573 -79.8266 351.476 74.0621 85.6746 76.4336 -1204.62 ENERGY: 3914100 6386.5096 12391.0656 5088.1750 252.7713 -112940.6356 918.1981 0.9060 0.0000 35245.2293 -52657.7808 308.7968 -87903.0101 -52464.6370 310.1919 -12380.4794 -315.1679 457383.0780 -7.4005 -9.2729 SMD 3914200 -7.12353 -7.43327 -33.414 0 0 -121.595 PRESSURE: 3914200 -11089.4 127.264 217.84 127.264 -12113.1 -73.845 227.616 -75.0768 -13657.8 GPRESSURE: 3914200 1153.21 -41.472 213.398 -76.1135 462.487 153.136 184.354 -18.4034 -1226.35 PRESSAVG: 3914200 820.396 -9.01757 226.104 -9.01757 287.895 -92.1645 231.67 -90.505 -1072.99 GPRESSAVG: 3914200 821.396 -8.9696 240.956 -17.7547 293.301 -91.6323 215.404 -93.1297 -1068.57 ENERGY: 3914200 6349.3179 12196.2768 5030.1691 241.5138 -113501.6626 1369.2288 0.9001 0.0000 35648.4218 -52665.8343 312.3293 -88314.2561 -52477.1449 310.9697 -12286.7675 129.7835 455968.7010 11.7677 15.3761 SMD 3914300 -7.09005 -7.60232 -33.7658 -0 -0 0.283686 PRESSURE: 3914300 -11165.8 -128.392 -41.0753 -128.392 -11799.2 -194.018 -34.0025 -200.458 -13006.1 GPRESSURE: 3914300 878.332 -21.1167 68.5018 -201.512 451.69 117.409 59.7651 -46.91 -956.155 PRESSAVG: 3914300 801.414 -88.7763 126.487 -88.7763 348.317 90.9155 135.517 86.7855 -1156.43 GPRESSAVG: 3914300 797.97 -92.3915 114.121 -76.1501 343.812 96.3408 138.589 93.4901 -1159.09 ENERGY: 3914300 6431.2879 12334.6810 5054.6673 255.3844 -113399.9178 1281.5658 0.6210 0.0000 35363.2723 -52678.4381 309.8310 -88041.7103 -52493.1223 311.0436 -11990.3876 124.6222 456426.2986 -2.2318 -5.7688 SMD 3914400 -7.09609 -7.9382 -33.5352 0 0 -80.1691 PRESSURE: 3914400 -11750.1 -279.304 251.273 -279.304 -12186.6 -132.485 258.317 -124.479 -13951.4 GPRESSURE: 3914400 587.908 -248.563 276.394 -194.155 146.928 183.158 315.647 -68.3021 -1765.96 PRESSAVG: 3914400 839.626 -113.461 140.942 -113.461 367.164 79.525 149.725 80.3092 -1192.33 GPRESSAVG: 3914400 843.338 -101.484 130.628 -133.87 363.224 71.6781 150.289 75.7999 -1197.6 ENERGY: 3914400 6473.6995 12271.6414 5076.7385 220.5592 -113306.9999 1073.4650 1.2614 0.0000 35354.7550 -52834.8800 309.7564 -88189.6350 -52643.2346 310.0814 -12629.3558 -343.7079 456803.0460 4.8209 2.9881 SMD 3914500 -6.78809 -7.97774 -33.2833 0 0 -168.029 PRESSURE: 3914500 -11457.3 255.77 266.661 255.77 -11403.5 -13.7239 277.575 -8.97882 -13352.3 GPRESSURE: 3914500 902.26 130.161 295.462 -15.1632 484.216 -103.738 163.55 -112.745 -1158.58 PRESSAVG: 3914500 726.445 -82.2878 203.958 -82.2878 359.435 18.9296 213.773 25.6429 -1144.08 GPRESSAVG: 3914500 723.954 -87.4426 211.514 -69.154 359.865 10.5347 217.45 31.1286 -1141.49 ENERGY: 3914500 6493.1414 12360.5950 5045.0518 231.6216 -113410.1602 1167.6799 1.5830 0.0000 35337.6287 -52772.8588 309.6063 -88110.4875 -52592.7092 310.5137 -12071.0493 75.9636 455813.7771 -19.4005 -19.2221 SMD 3914600 -6.85907 -7.27231 -33.4101 0 0 -124.324 PRESSURE: 3914600 -10859.4 163.559 186.783 163.559 -11061.5 -242.14 189.016 -252.953 -13156 GPRESSURE: 3914600 1348.74 4.42526 73.9954 -80.7285 965.554 -255.977 150.861 -251.573 -845.684 PRESSAVG: 3914600 830.616 -99.4151 197.242 -99.4151 292.194 -12.2461 203.464 -13.9592 -1150.83 GPRESSAVG: 3914600 832.603 -96.6434 196.428 -91.4573 290.485 -7.44515 194.684 -27.9389 -1153.3 ENERGY: 3914600 6417.2870 12334.3802 5058.0836 251.7933 -113332.0685 1268.5063 1.2469 0.0000 35282.3047 -52718.4664 309.1216 -88000.7711 -52536.4863 309.7919 -11692.3358 489.5382 455463.1675 -9.3391 -10.0721 SMD 3914700 -7.60353 -6.82532 -33.4077 0 0 -125.516 PRESSURE: 3914700 -11378.5 -202.456 -145.346 -202.456 -11561.7 -287.998 -149.853 -300.918 -13198.5 GPRESSURE: 3914700 1104.02 -64.8455 -46.4744 -202.089 763.469 -118.319 40.2373 -273.59 -1077.49 PRESSAVG: 3914700 863.517 -71.3757 178.843 -71.3757 368.262 36.9695 178.04 22.0333 -1240.25 GPRESSAVG: 3914700 872.917 -71.7568 178.122 -72.9973 367.8 45.253 184.277 20.1021 -1243.82 ENERGY: 3914700 6351.5692 12240.7623 4982.6414 225.3583 -113359.5295 1263.2979 0.7374 0.0000 35531.4015 -52763.7616 311.3040 -88295.1630 -52582.6363 309.9927 -12046.2447 263.3313 455322.1964 -2.8253 -1.0347 SMD 3914800 -7.46199 -6.41976 -33.3549 0 0 -144.215 PRESSURE: 3914800 -11891.1 -350.493 145.655 -350.493 -12155.9 147.321 140.711 140.648 -13802.6 GPRESSURE: 3914800 654.643 -200.062 144.24 -31.6698 -80.8067 224.945 90.1889 138.395 -1479.16 PRESSAVG: 3914800 878.348 -91.5677 137.149 -91.5677 308.547 66.0308 134.479 57.5496 -1126.68 GPRESSAVG: 3914800 868.134 -91.8346 140.909 -92.3436 312.695 69.4657 132.977 68.2053 -1120.29 ENERGY: 3914800 6373.7736 12240.8694 5081.4933 251.9395 -113233.7064 1091.3412 0.3088 0.0000 35374.4597 -52819.5208 309.9290 -88193.9806 -52630.8219 309.6883 -12616.5502 -301.7747 455698.2573 20.0714 20.1800 SMD 3914900 -7.54458 -6.87402 -33.3084 0 0 -160.719 PRESSURE: 3914900 -11703.6 -196.586 428.069 -196.586 -11750 -20.5393 432.876 -16.7379 -13395.8 GPRESSURE: 3914900 588.256 -43.49 312.055 -223.009 427.992 64.6769 206.159 -13.537 -1305.14 PRESSAVG: 3914900 770.015 -105.252 223.412 -105.252 408.907 48.4043 220.306 47.0986 -1140.09 GPRESSAVG: 3914900 766.239 -106.602 226.903 -108.389 408.52 37.0043 218.668 41.1086 -1142.16 ENERGY: 3914900 6292.1130 12340.5677 5062.3387 259.2762 -113437.7903 1156.6413 0.6236 0.0000 35525.8417 -52800.3882 311.2553 -88326.2299 -52610.0728 311.0894 -12283.1314 -96.2973 455997.6344 12.9441 10.8661 SMD 3915000 -7.62168 -7.06959 -33.3821 0 0 -135.444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3915000 -11208.9 -10.0514 444.048 -10.0514 -11982.8 -128.735 453.198 -129.999 -13089.8 GPRESSURE: 3915000 829.629 -78.2835 391.715 82.9713 308.679 203.191 337.377 34.2892 -951.642 PRESSAVG: 3915000 670.316 -37.3568 137.619 -37.3568 342.581 127.589 147.668 129.935 -1082.97 GPRESSAVG: 3915000 671.663 -23.1509 133.967 -42.0266 339.442 125.044 149.116 131.858 -1087.74 TIMING: 3915000 CPU: 3453, 0.0234454/step Wall: 3453, 0.0234454/step, 0.553571 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3915000 6433.5920 12380.3021 5057.2716 267.8273 -113346.8008 1040.4255 0.6165 0.0000 35362.8618 -52803.9041 309.8274 -88166.7659 -52623.0865 310.7944 -12093.8235 62.2221 456236.8886 -23.3592 -25.5437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 WRITING COORDINATES TO DCD FILE AT STEP 3915000 WRITING COORDINATES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART VELOCITIES SMD 3915100 -7.5414 -7.06855 -33.6108 0 0 -56.3485 PRESSURE: 3915100 -11439.3 -108.87 218.276 -108.87 -11411.2 1.08518 216.011 4.46371 -13213.9 GPRESSURE: 3915100 825.374 -147.914 185.901 -122.622 747.485 64.6971 349.621 -154.811 -1017.98 PRESSAVG: 3915100 764.636 -132.212 174.128 -132.212 491.689 -9.72343 179.029 -6.3544 -1178.28 GPRESSAVG: 3915100 763.662 -138.268 179.206 -128.585 497.188 -13.8459 170.319 -1.88429 -1171.46 ENERGY: 3915100 6447.6493 12273.5362 5111.2481 254.5142 -113596.5300 1426.9029 1.2045 0.0000 35288.1783 -52793.2966 309.1731 -88081.4750 -52610.2550 310.4115 -12021.4655 184.9606 456278.0762 26.0133 29.7962 SMD 3915200 -7.21657 -7.40158 -33.7982 -0 -0 8.39738 PRESSURE: 3915200 -11323.8 -100.413 162.085 -100.413 -11081.3 459.982 171.552 459.078 -13489.6 GPRESSURE: 3915200 727.374 -139.723 183.879 -258.966 722.717 272.494 -35.4038 164.899 -1240.34 PRESSAVG: 3915200 665.93 -83.45 129.179 -83.45 529.26 43.1179 133.416 40.4195 -1289.41 GPRESSAVG: 3915200 670.097 -83.4105 120.09 -85.9261 522.701 57.4559 138.474 28.8528 -1290.97 ENERGY: 3915200 6455.9590 12222.2461 5032.7962 241.8941 -113331.1946 1134.5080 1.0382 0.0000 35447.1588 -52795.5942 310.5660 -88242.7530 -52607.1185 309.4802 -11964.9431 69.9166 455985.3042 -31.4057 -32.7225 SMD 3915300 -7.33268 -7.84438 -33.5549 0 0 -76.4494 PRESSURE: 3915300 -11401.3 -94.1106 314.035 -94.1106 -11434.8 107.846 325.558 113.982 -12938.2 GPRESSURE: 3915300 761.527 -136.958 67.6387 -230.999 624.305 122.157 239.298 3.74352 -860.561 PRESSAVG: 3915300 673.716 -99.8531 74.5111 -99.8531 497.83 122.526 84.7341 125.886 -1186.9 GPRESSAVG: 3915300 678.525 -103.374 69.5077 -104.918 504.237 114.122 83.9206 133.705 -1191.7 ENERGY: 3915300 6368.0610 12230.3992 5019.2227 241.9918 -113373.5223 1235.9203 1.4414 0.0000 35471.3411 -52805.1448 310.7778 -88276.4859 -52614.6294 309.8099 -11924.7727 175.0905 455888.3976 -5.1173 -2.9800 SMD 3915400 -7.28971 -7.77556 -33.6366 0 0 -48.4418 PRESSURE: 3915400 -11757.8 -580.231 102.157 -580.231 -11559.2 223.76 114.558 221.638 -13542.8 GPRESSURE: 3915400 497.975 -325.527 -1.69457 -262.925 470.048 186.182 107.401 77.9756 -1304.55 PRESSAVG: 3915400 713.339 -159.529 52.0327 -159.529 430.157 36.6134 64.8925 40.3274 -1260.27 GPRESSAVG: 3915400 716.978 -152.543 57.3372 -147.464 434.444 44.5597 69.9587 47.197 -1251.97 ENERGY: 3915400 6437.7768 12328.0492 5073.8804 246.7697 -113447.7692 1178.9959 1.5404 0.0000 35350.5099 -52830.2470 309.7192 -88180.7569 -52642.7407 310.2372 -12286.5723 -112.1757 456307.9097 -38.9260 -33.5144 SMD 3915500 -7.3543 -7.65092 -33.6749 0 0 -35.459 PRESSURE: 3915500 -12331.1 -6.93594 59.6804 -6.93594 -11774.2 720.31 77.9097 710.124 -13694.4 GPRESSURE: 3915500 -3.09155 -6.27342 241.028 57.7954 377.502 459.543 121.908 267.382 -1511.67 PRESSAVG: 3915500 636.646 -100.116 125.375 -100.116 572.108 259.662 138.226 254.44 -1162.25 GPRESSAVG: 3915500 629.543 -106.671 125.144 -98.0885 567.599 251.436 141.565 249.439 -1162.09 ENERGY: 3915500 6440.4402 12324.9080 5018.7468 244.6087 -113273.3227 998.9121 2.8830 0.0000 35351.5137 -52891.3102 309.7280 -88242.8239 -52707.2695 310.0542 -12599.8798 -379.0881 456393.8631 15.5024 11.6851 SMD 3915600 -7.47971 -7.83229 -33.4904 0 0 -99.899 PRESSURE: 3915600 -11645.9 -538.606 -110.675 -538.606 -12065.4 580.156 -90.8265 575.55 -13073.2 GPRESSURE: 3915600 611.855 -267.565 103.458 -202.761 262.27 309.114 -29.4874 409.402 -972.279 PRESSAVG: 3915600 657.313 -164.312 79.4091 -164.312 476.98 174.371 99.2084 166.413 -1037.09 GPRESSAVG: 3915600 659.693 -164.422 88.4295 -161.71 476.794 168.72 98.1787 171.618 -1042.99 ENERGY: 3915600 6382.5863 12381.7303 5137.3058 249.7579 -113263.3593 969.6237 1.8572 0.0000 35180.0623 -52960.4359 308.2258 -88140.4982 -52770.6335 309.7862 -12261.5006 -32.7180 455132.4412 32.4016 31.1662 SMD 3915700 -7.23351 -7.82316 -33.2048 0 0 -199.481 PRESSURE: 3915700 -11949.6 -302.805 -32.971 -302.805 -11640.2 282.259 -25.1749 272.368 -13123.4 GPRESSURE: 3915700 148.005 -205.803 39.3554 -257.347 660.983 318.989 53.0885 316.07 -1017.18 PRESSAVG: 3915700 657.953 -169.43 60.9279 -169.43 463.772 214.735 74.9521 207.082 -1091.28 GPRESSAVG: 3915700 657.54 -169.443 50.4409 -176.041 462.957 223.507 73.8116 201.02 -1090.7 ENERGY: 3915700 6351.4168 12355.7415 5020.3894 232.6381 -113278.3104 1028.0369 1.3931 0.0000 35361.2020 -52927.4926 309.8129 -88288.6946 -52738.0373 309.3677 -12237.7395 -69.3976 454956.0185 10.1486 9.9309 SMD 3915800 -7.1664 -7.89644 -33.2628 0 0 -179.659 PRESSURE: 3915800 -11572.2 104.16 16.6575 104.16 -11441.6 452.574 30.8759 442.927 -13374.4 GPRESSURE: 3915800 454.645 83.1199 -81.9321 68.7408 655.223 383.906 240.825 415.331 -1309.87 PRESSAVG: 3915800 661.096 -61.2573 73.2172 -61.2573 569.532 134.862 82.7022 124.311 -1163.3 GPRESSAVG: 3915800 660.876 -65.3404 77.4764 -63.433 575.478 130.647 88.8685 128.81 -1165.25 ENERGY: 3915800 6335.9699 12278.8984 5057.0433 256.3541 -113255.7769 977.6980 1.8182 0.0000 35392.3245 -52955.6705 310.0855 -88347.9950 -52766.3195 309.8067 -12129.3793 -66.6670 455711.0990 22.4435 23.7005 SMD 3915900 -7.43366 -7.80848 -33.5122 0 0 -93.3956 PRESSURE: 3915900 -11110.3 83.8546 -137.35 83.8546 -11300.6 299.944 -127.526 295.134 -13560.1 GPRESSURE: 3915900 1065.33 109.619 -169.907 174.047 897.146 129.051 -52.0293 167.614 -1300.36 PRESSAVG: 3915900 788.259 13.6628 208.403 13.6628 420.286 211.793 218.76 203.667 -1173.95 GPRESSAVG: 3915900 791.928 20.9674 205.43 12.8812 417.069 220.312 211.004 204.208 -1167.88 ENERGY: 3915900 6406.2047 12345.1104 5076.5766 244.9174 -113309.0328 1093.1167 1.2321 0.0000 35246.3564 -52895.5184 308.8067 -88141.8747 -52711.6013 309.3211 -11990.3444 220.7046 455333.3325 11.5305 13.7044 SMD 3916000 -7.20167 -7.90962 -33.3887 0 0 -136.637 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3916000 -11419.7 -125.558 2.49536 -125.558 -11832.7 123.426 12.0883 128.08 -12998.6 GPRESSURE: 3916000 1033.57 50.08 45.8392 -235.562 563.031 -58.6402 208.455 148.922 -883.158 PRESSAVG: 3916000 721.741 6.40917 165.958 6.40917 429.622 213.323 174.711 212.475 -1135.24 GPRESSAVG: 3916000 721.834 3.3989 171.203 -4.74669 428.176 206.865 164.906 202.038 -1131.77 TIMING: 3916000 CPU: 3476.54, 0.0235394/step Wall: 3476.54, 0.0235394/step, 0.549252 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3916000 6467.0765 12331.6678 5041.8712 255.9877 -113434.2408 1122.2860 1.5527 0.0000 35281.0950 -52932.7040 309.1110 -88213.7989 -52753.9851 309.7326 -12083.6941 237.8157 455071.7489 5.3751 6.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3916000 WRITING COORDINATES TO DCD FILE AT STEP 3916000 WRITING COORDINATES TO RESTART FILE AT STEP 3916000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3916000 FINISHED WRITING RESTART VELOCITIES SMD 3916100 -6.72165 -7.593 -33.4864 0 0 -103.048 PRESSURE: 3916100 -12038.2 117.842 -26.4725 117.842 -12063.6 309.709 -12.0017 320.812 -13665.1 GPRESSURE: 3916100 403.922 -17.6768 82.6056 127.844 253.242 262.596 108.476 264.315 -1544.31 PRESSAVG: 3916100 708.551 -96.4448 118.246 -96.4448 449.181 264.002 128.883 274.262 -1127.51 GPRESSAVG: 3916100 705.394 -96.3701 117.023 -86.1522 448.857 266.222 142.649 278.318 -1136.26 ENERGY: 3916100 6329.3160 12286.1941 5045.3316 249.4671 -113308.1864 1072.2246 3.1000 0.0000 35404.1299 -52918.4230 310.1890 -88322.5529 -52737.5037 309.6696 -12588.9912 -295.7154 454854.3185 10.0744 5.9963 SMD 3916200 -6.9998 -7.93474 -33.4391 0 0 -119.827 PRESSURE: 3916200 -11675.6 6.73899 -62.4544 6.73899 -11555.9 272.01 -40.7423 279.321 -13531 GPRESSURE: 3916200 867.088 -192.612 -110.685 -188.467 474.978 -32.668 5.95846 122.209 -1292.14 PRESSAVG: 3916200 806.259 -32.196 136.398 -32.196 444.558 28.4086 154.962 34.1477 -1227.09 GPRESSAVG: 3916200 799.404 -42.9921 138.96 -41.2979 451.736 34.5171 145.441 35.3939 -1229.25 ENERGY: 3916200 6393.6298 12211.1438 5064.1891 244.2369 -113108.9949 927.0398 5.2276 0.0000 35300.4915 -52963.0364 309.2810 -88263.5279 -52771.6488 309.9328 -12254.1873 16.6415 455298.1634 7.9090 7.2964 LDB: ============= START OF LOAD BALANCING ============== 3489.44 LDB: ============== END OF LOAD BALANCING =============== 3489.44 SMD 3916300 -7.18277 -7.90345 -33.3601 0 0 -147.607 PRESSURE: 3916300 -11839.3 -43.0466 414.232 -43.0466 -11879.9 596.618 438.915 601.748 -14198.1 GPRESSURE: 3916300 683.6 -208.961 172.904 -129.028 195.018 445.019 306.416 372.853 -2086.64 PRESSAVG: 3916300 670.428 -110.402 1.91661 -110.402 557.682 218.554 23.1109 224.001 -1170.32 GPRESSAVG: 3916300 674.283 -99.1989 2.71111 -100.713 547.628 218.823 25.4259 217.397 -1157.74 ENERGY: 3916300 6479.9694 12276.3716 5072.9537 248.8482 -113248.7924 1069.7687 5.1838 0.0000 35183.2739 -52912.4231 308.2540 -88095.6970 -52731.1076 309.3885 -12639.0965 -402.6735 455753.0816 19.2631 21.3916 LDB: ============= START OF LOAD BALANCING ============== 3491.81 LDB: TIME 3491.81 LOAD: AVG 1.62506 MAX 1.67704 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.338 LDB: TIME 3491.81 LOAD: AVG 1.62506 MAX 1.67704 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.338 LDB: ============== END OF LOAD BALANCING =============== 3491.81 SMD 3916400 -7.43384 -7.69966 -33.3577 0 0 -148.772 PRESSURE: 3916400 -11270 -174.11 550.267 -174.11 -11882.2 108.889 565.713 111.944 -13637.6 GPRESSURE: 3916400 919.83 -199.158 398.316 -38.7333 385.258 160.115 338.969 45.2916 -1393.71 PRESSAVG: 3916400 662.452 -67.689 108.237 -67.689 498.327 211.309 126.685 212.115 -1112.98 GPRESSAVG: 3916400 659.523 -61.159 102.176 -68.9628 503.95 210.037 132.267 216.863 -1121.21 ENERGY: 3916400 6337.6043 12274.9640 5091.2623 254.3304 -113538.9887 1193.4955 1.7891 0.0000 35422.2747 -52963.2684 310.3479 -88385.5431 -52778.8812 309.9950 -12263.2648 -29.5419 455930.1094 15.9343 14.0885 SMD 3916500 -7.35067 -7.26298 -33.5325 0 0 -88.4196 PRESSURE: 3916500 -11151.6 63.5069 -64.0831 63.5069 -11564.1 210.397 -47.5378 222.138 -13707.2 GPRESSURE: 3916500 892.097 -6.97314 139.884 127.394 517.634 -3.1095 -86.3126 95.6076 -1265.33 PRESSAVG: 3916500 784.098 -14.2225 171.354 -14.2225 533.401 177.189 187.174 182.018 -1326.24 GPRESSAVG: 3916500 778.719 -19.4241 166.732 -21.1287 533.84 178.699 189.356 173.489 -1325.37 ENERGY: 3916500 6386.5575 12293.4356 5028.9804 264.1449 -113550.3217 1336.4371 3.5483 0.0000 35365.5424 -52871.6755 309.8509 -88237.2179 -52683.1938 310.2627 -12140.9308 48.1333 455856.4199 -2.9126 -4.2719 SMD 3916600 -7.37888 -7.39546 -33.7622 0 0 -8.95967 PRESSURE: 3916600 -11197.5 -215.888 -53.0087 -215.888 -11113 169.992 -33.4264 175.661 -13103.7 GPRESSURE: 3916600 619.504 -241.458 143.584 -151.206 920.232 211.454 261.679 240.043 -956.164 PRESSAVG: 3916600 708.828 -53.7713 173.429 -53.7713 460.827 181.697 190.738 193.463 -1121.9 GPRESSAVG: 3916600 707.761 -56.5167 177.586 -45.9441 460.084 187.466 178.451 204.936 -1114.23 ENERGY: 3916600 6383.9417 12234.0696 5093.5061 234.2122 -113370.6374 1160.4726 3.6759 0.0000 35350.2679 -52910.4915 309.7171 -88260.7594 -52725.8039 309.2906 -11804.7424 194.5241 455577.1347 15.9195 17.8707 SMD 3916700 -7.52346 -7.8577 -33.8638 -0 -0 26.0001 PRESSURE: 3916700 -11399.8 -203.409 -137.388 -203.409 -12129.8 -24.0818 -125.047 -20.2024 -13399.8 GPRESSURE: 3916700 746.632 -114.237 -154.551 -37.3495 235.183 66.9237 -49.2284 -112.994 -1125.96 PRESSAVG: 3916700 648.182 27.5771 198.033 27.5771 657.153 84.2454 212.741 88.7115 -1209.62 GPRESSAVG: 3916700 656.324 25.1642 194.193 24.3777 653.692 72.2911 215.759 88.1442 -1215.39 ENERGY: 3916700 6431.6766 12239.3797 5059.3898 266.9092 -113715.2187 1225.3057 1.9042 0.0000 35518.0762 -52972.5774 311.1873 -88490.6535 -52783.0298 310.0887 -12309.7797 -48.0487 454521.2784 31.9054 31.5429 SMD 3916800 -7.90126 -8.55992 -33.6401 0 0 -52.0606 PRESSURE: 3916800 -11022.9 -329.705 391.243 -329.705 -11082.4 87.0777 402.708 94.8674 -12807.4 GPRESSURE: 3916800 1086.41 -208.81 321.597 -245.79 1242.29 87.2657 13.074 11.4568 -770.55 PRESSAVG: 3916800 596.036 46.0509 213.562 46.0509 693.833 146.284 227.043 149.932 -1224.03 GPRESSAVG: 3916800 596.266 45.5793 225.275 49.1819 696.365 149.379 229.861 135.154 -1226.67 ENERGY: 3916800 6294.9557 12282.7175 5000.1040 232.5108 -113407.0961 1160.0396 1.9638 0.0000 35361.8872 -53072.9175 309.8189 -88434.8047 -52887.5704 309.9164 -11637.5683 519.3856 454071.4296 21.9468 21.9880 SMD 3916900 -7.84518 -9.09819 -33.6771 0 0 -39.5725 PRESSURE: 3916900 -11248 -240.184 315.009 -240.184 -10787.4 187.503 329.026 197.408 -12917.2 GPRESSURE: 3916900 807.203 -19.3251 282.405 -45.3116 1160.95 293.956 118.18 312.908 -899.202 PRESSAVG: 3916900 534.932 -42.094 109.533 -42.094 627.859 116.298 122.373 128.443 -1200.9 GPRESSAVG: 3916900 528.872 -36.8421 103.37 -47.109 619.411 116.284 125.239 141.133 -1195.89 ENERGY: 3916900 6328.8294 12166.6035 5082.5746 235.4479 -113422.3139 1162.6839 2.6262 0.0000 35313.7959 -53129.7525 309.3975 -88443.5485 -52941.5595 309.4559 -11650.8616 356.3179 454160.1506 -12.7022 -15.8697 SMD 3917000 -8.13526 -9.20723 -33.5339 0 0 -89.6677 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3917000 -11743 -137.723 377.533 -137.723 -11499.3 416.173 392.299 421.181 -13595.2 GPRESSURE: 3917000 613.004 -110.922 328.802 143.732 634.913 -12.9646 93.2 278.122 -1148.38 PRESSAVG: 3917000 564.048 -94.7825 191.651 -94.7825 645.2 183.57 205.217 189.682 -1253.41 GPRESSAVG: 3917000 574.271 -106.472 198.876 -86.2304 653.604 185.321 197.503 177.764 -1249.25 TIMING: 3917000 CPU: 3500.13, 0.0235918/step Wall: 3500.13, 0.0235918/step, 0.543922 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3917000 6315.9656 12298.5748 5057.9419 246.8437 -113855.7588 1538.9065 2.5625 0.0000 35320.8501 -53074.1138 309.4593 -88394.9639 -52883.8031 309.1749 -12279.1688 33.1792 454431.2644 -14.7212 -7.1265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3917000 WRITING COORDINATES TO DCD FILE AT STEP 3917000 WRITING COORDINATES TO RESTART FILE AT STEP 3917000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3917000 FINISHED WRITING RESTART VELOCITIES SMD 3917100 -8.21483 -8.63072 -33.7975 -0 -0 1.56113 PRESSURE: 3917100 -11193.8 -145.831 273.545 -145.831 -10878.9 274.214 290.623 272.563 -13573 GPRESSURE: 3917100 819.5 -138.935 264.686 -271.245 1047.73 191.369 192.999 98.35 -1085.14 PRESSAVG: 3917100 643.151 14.033 32.5425 14.033 691.169 152.2 48.8576 153.171 -1226.81 GPRESSAVG: 3917100 637.503 8.30734 32.9755 9.18391 686.137 155.18 51.985 155.397 -1226.05 ENERGY: 3917100 6332.5149 12336.6172 5088.8046 225.5841 -113610.8412 1320.0185 2.0128 0.0000 35219.8175 -53085.4717 308.5741 -88305.2892 -52897.5593 309.7180 -11881.9014 260.6974 454072.6876 35.8358 32.5289 SMD 3917200 -7.95005 -8.6306 -34.0065 -0 -0 73.8178 PRESSURE: 3917200 -11648.3 169.97 -215.978 169.97 -11670.1 718.325 -199.042 721.927 -13496.2 GPRESSURE: 3917200 661.368 -4.13518 77.7802 66.0733 504.176 534.506 176.768 339.67 -1361.78 PRESSAVG: 3917200 554.222 -77.9108 177.868 -77.9108 575.893 127.816 195.863 129.512 -1093.34 GPRESSAVG: 3917200 559.757 -66.3081 172.993 -76.6441 578.214 126.062 197.257 134.839 -1096.96 ENERGY: 3917200 6378.7618 12304.9036 5087.4528 253.0599 -113143.8083 998.6191 1.2161 0.0000 34895.3770 -53224.4180 305.7316 -88119.7950 -53042.9822 308.6667 -12271.5392 -65.4126 454695.5170 12.2574 13.6710 SMD 3917300 -7.944 -8.43895 -33.8358 -0 -0 14.1687 PRESSURE: 3917300 -11939.5 20.4558 -139.775 20.4558 -11167 3.0914 -121.896 7.83355 -13978.8 GPRESSURE: 3917300 690.585 34.1567 201.813 -105.978 943.895 119.537 36.7453 16.3609 -1305.7 PRESSAVG: 3917300 599.016 31.0599 124.782 31.0599 682.848 157.186 140.75 159.261 -1304.16 GPRESSAVG: 3917300 601.701 35.5299 125.006 25.7975 681.449 153.51 146.013 156.184 -1302.26 ENERGY: 3917300 6346.6579 12273.7111 5006.8453 241.4827 -113479.4545 1165.7709 1.6870 0.0000 35327.4434 -53115.8562 309.5171 -88443.2996 -52924.6466 308.5020 -12361.7668 109.5934 454480.3282 -7.4327 -6.3715 SMD 3917400 -7.86689 -7.99062 -33.9359 -0 -0 48.6061 PRESSURE: 3917400 -11679.4 118.874 66.7031 118.874 -11943.6 252.982 85.4255 256.347 -14211.5 GPRESSURE: 3917400 513.723 -46.8054 304.183 -93.9662 346.364 216.766 114.154 223.901 -1931.86 PRESSAVG: 3917400 677.105 50.5497 127.047 50.5497 612.093 101.064 145.157 105.168 -1245.54 GPRESSAVG: 3917400 671.548 54.3834 126.396 58.4317 611.792 105.21 145.131 121.098 -1247.95 ENERGY: 3917400 6420.1418 12196.3417 5039.7570 238.9185 -113354.2701 931.6681 1.6644 0.0000 35432.4628 -53093.3158 310.4372 -88525.7786 -52904.3722 309.2305 -12611.4786 -357.2564 455281.4701 14.5537 11.7965 SMD 3917500 -7.50657 -8.43532 -33.7191 0 0 -27.0685 PRESSURE: 3917500 -11279.8 544.231 -56.5008 544.231 -12359.7 319.725 -28.2879 314.099 -13076.3 GPRESSURE: 3917500 690.079 333.136 -104.28 97.9712 -4.72067 90.6438 14.2979 109.312 -1152.99 PRESSAVG: 3917500 699.911 60.0614 143.378 60.0614 577.049 171.387 165.223 167.531 -1176.63 GPRESSAVG: 3917500 695.781 49.6819 141.947 57.8502 586.035 170.789 163.423 158.859 -1181.81 ENERGY: 3917500 6329.5585 12412.7998 4987.7332 235.1188 -113300.7315 1022.4010 3.3971 0.0000 35169.0235 -53140.6996 308.1291 -88309.7231 -52955.6248 308.9809 -12238.5893 -155.8777 456161.3771 33.4420 33.3348 SMD 3917600 -7.90071 -8.16721 -33.8352 -0 -0 12.9119 PRESSURE: 3917600 -11853.4 160.218 -359.166 160.218 -11661 125.353 -337.451 130.608 -13282.2 GPRESSURE: 3917600 698.426 -99.394 -219.824 -14.5505 563.197 123.72 -251.292 68.3453 -1025.25 PRESSAVG: 3917600 653.872 121.009 65.0361 121.009 579.508 160.733 89.7773 163.075 -1261.09 GPRESSAVG: 3917600 655.96 118.694 65.7187 122.095 577.88 161.428 93.4603 168.204 -1256.49 ENERGY: 3917600 6322.3617 12321.4181 5001.2956 252.4462 -113321.6831 1114.0806 2.3185 0.0000 35165.0862 -53142.6761 308.0946 -88307.7623 -52960.1558 309.3936 -12265.5265 78.7896 455587.4179 -9.2383 -7.5499 SMD 3917700 -8.51995 -8.0923 -33.6448 0 0 -53.5754 PRESSURE: 3917700 -12232.6 130.999 -121.426 130.999 -12122.2 10.0538 -103.575 19.342 -13719.2 GPRESSURE: 3917700 387.523 52.9693 -17.2381 52.742 165.983 -10.0599 57.6589 135.282 -1370.62 PRESSAVG: 3917700 555.492 -29.7577 74.3479 -29.7577 580.396 204.918 95.112 212.83 -1134.59 GPRESSAVG: 3917700 559.056 -26.9975 72.5848 -20.8115 569.101 199.802 88.834 215.925 -1138.47 ENERGY: 3917700 6379.5299 12383.2801 5038.2146 258.1881 -113472.8425 1099.5999 2.2133 0.0000 35133.9072 -53177.9093 307.8214 -88311.8165 -52993.2480 308.9907 -12691.3148 -272.3726 455423.1246 0.4313 -3.4375 SMD 3917800 -9.08819 -8.50496 -33.5553 0 0 -85.0205 PRESSURE: 3917800 -11134.5 -204.446 -306.358 -204.446 -11492.3 344.163 -295.004 347.079 -13210.1 GPRESSURE: 3917800 935.169 -99.2213 -145.822 -254.579 820.387 272.356 -2.91289 242.034 -776.752 PRESSAVG: 3917800 681.5 -17.4259 78.7119 -17.4259 480.671 139.332 94.1921 145.3 -1155.65 GPRESSAVG: 3917800 679.118 -14.1077 73.6341 -22.4253 482.243 138.832 89.8692 133.781 -1160.52 ENERGY: 3917800 6308.2549 12491.0729 5034.9668 247.4096 -113852.0776 1360.7444 0.8717 0.0000 35228.7548 -53180.0025 308.6524 -88408.7573 -52997.0615 309.5516 -11945.6376 326.2681 454288.8082 2.1736 0.2801 SMD 3917900 -9.38406 -8.43935 -33.345 0 0 -158.404 PRESSURE: 3917900 -11897.6 -294.961 -135.616 -294.961 -12227.2 278.715 -127.288 274.059 -13101.9 GPRESSURE: 3917900 540.52 -259.026 -72.614 -112.931 79.5388 80.2075 49.7035 134.385 -1239.88 PRESSAVG: 3917900 741.293 -80.5702 66.1593 -80.5702 412.366 156.839 77.295 156.042 -1176.58 GPRESSAVG: 3917900 743.605 -74.797 74.4919 -70.9971 419.455 154.512 91.2161 155.895 -1176.68 ENERGY: 3917900 6435.8097 12145.2729 5020.6775 247.3499 -113483.6561 1148.3566 0.4576 0.0000 35263.8374 -53221.8946 308.9598 -88485.7320 -53033.8995 309.7265 -12408.9044 -206.6078 454439.4876 -7.6405 -4.5400 SMD 3918000 -9.77163 -8.63941 -33.268 0 0 -185.493 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3918000 -11323.5 -683.986 170.209 -683.986 -10892.1 488.657 181.681 493.503 -12299.3 GPRESSURE: 3918000 1321.95 -411.265 211.008 -488.444 1058.22 387.15 203.078 352.625 -430.393 PRESSAVG: 3918000 589.721 -101.644 143.723 -101.644 459.585 122.696 153.197 123.025 -1090.16 GPRESSAVG: 3918000 592.261 -99.9324 146.512 -114.387 459.696 123.56 143.503 128.477 -1082.41 TIMING: 3918000 CPU: 3523.62, 0.023488/step Wall: 3523.62, 0.023488/step, 0.535005 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3918000 6380.1689 12210.9216 5025.0894 237.7696 -114070.1831 1644.3827 1.4615 0.0000 35252.7292 -53317.6601 308.8625 -88570.3893 -53133.7887 309.0089 -11504.9880 649.9253 453040.4128 -13.6170 -10.1515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3918000 WRITING COORDINATES TO DCD FILE AT STEP 3918000 WRITING COORDINATES TO RESTART FILE AT STEP 3918000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3918000 FINISHED WRITING RESTART VELOCITIES SMD 3918100 -9.65757 -8.18487 -33.8366 0 -0 11.6624 PRESSURE: 3918100 -12084.5 -375.99 -184.5 -375.99 -11812.3 147.452 -174.452 155.152 -13336.5 GPRESSURE: 3918100 38.0813 -196.478 -208.315 -65.8255 10.6625 155.71 175.278 4.09791 -1469.74 PRESSAVG: 3918100 515.083 -187.88 14.8478 -187.88 582.725 153.477 28.9111 162.524 -1058.67 GPRESSAVG: 3918100 513.505 -191.594 11.604 -195.062 576.926 162.713 35.1093 165.521 -1060.25 ENERGY: 3918100 6281.5914 12346.0718 5079.2606 251.1587 -113332.9699 941.5314 0.8739 0.0000 35123.4270 -53309.0550 307.7296 -88432.4819 -53117.5971 308.1110 -12411.0955 -473.6646 455159.4314 13.0456 10.0609 SMD 3918200 -9.71021 -8.1263 -33.5967 0 0 -72.0228 PRESSURE: 3918200 -12073.7 -35.3162 -264.545 -35.3162 -12015.3 -53.2902 -255.651 -39.2069 -12980.2 GPRESSURE: 3918200 289.044 -19.294 -215.666 16.7614 323.589 -262.389 -46.917 -133.019 -951.12 PRESSAVG: 3918200 522.483 -144.476 136.115 -144.476 514.905 189.964 145.807 196.599 -1067.64 GPRESSAVG: 3918200 523.607 -152.669 128.957 -135.324 524.289 175.479 142.658 188.71 -1063.64 ENERGY: 3918200 6300.9097 12150.8374 5105.0911 251.2914 -113590.5436 1299.6104 1.0523 0.0000 35250.9371 -53230.8141 308.8468 -88481.7513 -53045.7382 308.8527 -12356.4168 -112.8290 454394.2040 -10.0826 -5.2474 SMD 3918300 -9.61703 -8.71316 -33.6805 0 0 -43.2671 PRESSURE: 3918300 -12663.7 13.6519 -107.878 13.6519 -11798.5 7.52368 -104.382 26.7189 -13352.9 GPRESSURE: 3918300 132.083 -129.813 -14.1723 -162.684 475.304 -114.486 25.8664 50.9495 -1226.62 PRESSAVG: 3918300 527.493 -27.7179 -28.5431 -27.7179 498.056 177.63 -22.0525 192.173 -1012.72 GPRESSAVG: 3918300 529.012 -26.6076 -27.0226 -36.3701 492.544 176.872 -13.8321 204.592 -1017.25 ENERGY: 3918300 6461.6525 12289.5293 5048.3078 247.7801 -113485.1383 1105.8452 2.2396 0.0000 35173.7432 -53156.0405 308.1705 -88329.7837 -52974.5718 309.1300 -12605.0695 -206.4110 455008.9942 4.2750 1.4349 SMD 3918400 -9.46889 -8.20973 -33.2943 0 0 -177.746 PRESSURE: 3918400 -11791.2 -564.328 -50.4053 -564.328 -11432.2 705.101 -45.2033 716.467 -13052.6 GPRESSURE: 3918400 684.521 -380.422 33.6021 -392.331 820.608 479.138 226.965 471.305 -840.266 PRESSAVG: 3918400 529.506 -112.08 -35.0056 -112.08 534.908 140.702 -30.5755 157.69 -1079.97 GPRESSAVG: 3918400 527.168 -110.842 -27.3456 -104.616 526.526 153.23 -47.5221 146.894 -1078.45 ENERGY: 3918400 6371.3547 12320.9879 5049.0113 239.3221 -113656.5245 1234.7751 1.1766 0.0000 35270.4530 -53169.4438 309.0178 -88439.8968 -52977.8778 308.8419 -12092.0057 221.6207 454653.2448 -5.1837 -8.2528 SMD 3918500 -9.14494 -8.13189 -33.0662 0 0 -257.346 PRESSURE: 3918500 -11347.5 -97.5334 21.4508 -97.5334 -11854.1 225.105 29.9446 240.055 -12908.7 GPRESSURE: 3918500 718.554 -38.548 -15.3026 -206.983 637.761 82.1559 109.535 303.572 -795.055 PRESSAVG: 3918500 689.84 -110.338 -9.31863 -110.338 434.837 -8.71766 -1.70195 2.95473 -1098.64 GPRESSAVG: 3918500 684.94 -100.942 -13.1696 -113.881 442.836 -17.2868 10.1168 5.4154 -1100.25 ENERGY: 3918500 6336.2595 12340.7161 5059.8291 229.2135 -113179.6143 887.5677 1.6955 0.0000 35159.6022 -53164.7306 308.0466 -88324.3328 -52975.8109 309.2191 -12036.7676 187.0865 454571.8632 8.6804 9.1747 SMD 3918600 -9.14528 -8.31547 -33.4938 0 0 -109.151 PRESSURE: 3918600 -11482.4 -30.83 -259.04 -30.83 -11895.2 162.75 -249.207 172.086 -13297.4 GPRESSURE: 3918600 592.088 -290.262 -23.0508 -203.798 159.67 115.278 69.0937 172.106 -1151.24 PRESSAVG: 3918600 720.232 -125.788 -12.5105 -125.788 348.79 155.109 -3.12722 166.465 -1057.18 GPRESSAVG: 3918600 719.382 -137.332 -14.157 -124.83 358.003 159.129 3.64626 167.976 -1063.37 ENERGY: 3918600 6363.5122 12381.5034 4991.1505 254.4709 -113328.0809 976.8215 2.2946 0.0000 35249.9468 -53108.3810 308.8381 -88358.3278 -52923.5041 309.1830 -12225.0003 -133.1605 454445.5403 3.9482 4.6709 SMD 3918700 -9.4509 -8.43629 -33.5312 0 0 -96.508 PRESSURE: 3918700 -11487.8 -229.165 -518.745 -229.165 -11857.9 142.499 -511.525 152.141 -13283.3 GPRESSURE: 3918700 832.263 -176.622 -160.9 -98.5593 -61.9448 125.133 -288.37 186.631 -1331.99 PRESSAVG: 3918700 646.78 -120.444 -180.927 -120.444 455.199 112.388 -171.379 121.083 -1054.15 GPRESSAVG: 3918700 659.726 -128.563 -175.741 -114.179 434.872 118.146 -175.734 126.477 -1045.64 ENERGY: 3918700 6304.5974 12362.2019 5049.2789 267.0597 -113054.7026 904.1363 2.4914 0.0000 35062.7331 -53102.2040 307.1979 -88164.9371 -52913.7387 309.0511 -12209.6776 -187.2257 454554.7726 15.9443 16.3183 SMD 3918800 -9.60056 -8.59392 -33.5459 0 0 -91.7405 PRESSURE: 3918800 -11413.3 -110.278 -22.6565 -110.278 -11948.8 502.585 -7.46672 504.414 -13080.9 GPRESSURE: 3918800 1000.93 -139.854 363.838 -66.1729 273.739 302.238 234.419 390.758 -1097.51 PRESSAVG: 3918800 744.817 -205.53 -44.9389 -205.53 440.298 179.915 -33.0323 185.626 -1170.61 GPRESSAVG: 3918800 745.347 -198.828 -38.5383 -206.754 447.006 182.958 -33.7531 177.089 -1174.7 ENERGY: 3918800 6325.7017 12340.1904 5079.1239 239.4405 -113536.8552 1002.6225 3.1574 0.0000 35404.8132 -53141.8056 310.1950 -88546.6188 -52955.4356 309.0963 -12147.6902 59.0556 453677.3487 4.8357 5.8852 SMD 3918900 -9.57913 -8.87848 -33.6801 0 0 -45.4665 PRESSURE: 3918900 -12125.1 -264.802 -440.185 -264.802 -11899 106.315 -420.739 112.008 -13154.7 GPRESSURE: 3918900 413.208 -112.546 -89.7094 -225.66 286.255 239.033 -43.9063 262.019 -1227.25 PRESSAVG: 3918900 638.299 -163.086 17.8598 -163.086 372.825 102.814 34.9721 107.1 -1040.15 GPRESSAVG: 3918900 630.496 -150.299 15.172 -166.502 385.505 104.641 30.0277 109.682 -1042.99 ENERGY: 3918900 6418.6158 12178.5424 5077.1053 241.4925 -113591.2584 1221.0630 3.5412 0.0000 35302.5359 -53148.3622 309.2989 -88450.8981 -52963.2092 310.3331 -12392.9240 -175.9280 454596.5223 -9.6744 -8.9974 SMD 3919000 -9.3277 -8.8667 -33.529 0 0 -98.3125 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3919000 -12126.4 -395.361 9.25437 -395.361 -11693.5 -43.4704 21.7677 -47.1474 -13592.2 GPRESSURE: 3919000 372.429 -127.762 93.1359 -200.379 541.977 86.3047 155.318 30.3504 -1191.41 PRESSAVG: 3919000 710.71 -142.035 -16.8457 -142.035 319.156 83.9693 -1.63602 85.4439 -1033.39 GPRESSAVG: 3919000 713.065 -149.708 -15.1012 -143.55 312.137 78.4474 2.34409 75.959 -1025.38 TIMING: 3919000 CPU: 3547.16, 0.0235443/step Wall: 3547.16, 0.0235443/step, 0.529747 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3919000 6536.1282 12346.4314 5071.1394 260.5070 -113386.0966 1014.2608 2.1404 0.0000 34990.5921 -53164.8973 306.5658 -88155.4895 -52984.6437 308.9652 -12470.7063 -92.3363 454756.2621 -1.1763 -0.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3919000 WRITING COORDINATES TO DCD FILE AT STEP 3919000 WRITING COORDINATES TO RESTART FILE AT STEP 3919000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3919000 FINISHED WRITING RESTART VELOCITIES SMD 3919100 -9.60161 -8.37648 -33.3086 0 0 -175.224 PRESSURE: 3919100 -11301.6 -366.527 -229.526 -366.527 -12347.2 206.257 -215.857 195.809 -13319 GPRESSURE: 3919100 918.684 -35.9305 -56.0261 -400.049 138.458 101.773 -95.8148 138.706 -992.741 PRESSAVG: 3919100 740.376 -184.606 58.6247 -184.606 378.363 9.21059 70.3141 0.93957 -1141.31 GPRESSAVG: 3919100 733.746 -189.727 53.9759 -185.619 383.709 13.9741 59.1462 3.69659 -1145.66 ENERGY: 3919100 6444.5589 12206.7714 5095.6205 257.4602 -113303.0771 979.2625 2.8474 0.0000 35215.8386 -53100.7176 308.5393 -88316.5562 -52918.1514 308.5070 -12322.5740 21.4671 454582.6904 -7.5225 -9.4011 SMD 3919200 -9.17647 -8.29005 -33.2433 0 0 -198.271 PRESSURE: 3919200 -11719.2 140.58 -352.691 140.58 -11942.3 492.905 -337.888 488.707 -13929.8 GPRESSURE: 3919200 482.971 212.14 -257.83 -74.144 359.573 319.888 -58.1988 437.537 -1541.02 PRESSAVG: 3919200 672.053 -53.6011 9.46982 -53.6011 473.051 103.315 24.0173 96.6836 -1125.49 GPRESSAVG: 3919200 675.447 -52.4837 -2.34471 -61.3502 469.916 92.6934 33.4603 113.022 -1127.8 ENERGY: 3919200 6539.4721 12378.5450 4985.7173 252.6358 -113391.1964 1134.5589 2.6581 0.0000 35024.4895 -53073.1197 306.8628 -88097.6091 -52892.1702 308.4350 -12530.4480 -232.8258 455459.6415 6.5384 5.8534 SMD 3919300 -9.21197 -8.08701 -33.4128 0 0 -139.737 PRESSURE: 3919300 -10699.7 256.729 107.582 256.729 -11549 16.7743 117.112 15.8772 -13175.6 GPRESSURE: 3919300 1064.14 334.009 192.843 174.756 781.994 79.4828 490.998 38.1424 -806.393 PRESSAVG: 3919300 694.145 -116.859 21.1369 -116.859 330.912 130.594 35.4901 126.038 -1114.53 GPRESSAVG: 3919300 688.794 -114.165 31.1008 -115.409 334.141 138.981 36.1646 126.187 -1111.79 ENERGY: 3919300 6393.2910 12282.2808 5006.4385 256.9040 -113694.4637 1366.7561 1.0973 0.0000 35298.5641 -53089.1319 309.2641 -88387.6960 -52896.2933 309.2706 -11808.0865 346.5791 454685.7826 -29.8237 -29.6177 SMD 3919400 -8.9237 -8.17781 -33.7653 0 0 -17.6133 PRESSURE: 3919400 -11268.3 255.664 277.429 255.664 -11387.9 79.0135 294.502 72.2501 -13313.5 GPRESSURE: 3919400 566.553 108.896 324.145 196.728 664.918 -92.3712 388.245 45.0041 -1064.95 PRESSAVG: 3919400 679.908 -29.6576 104.722 -29.6576 435.747 106.76 114.814 100.709 -1113.73 GPRESSAVG: 3919400 681.785 -24.7402 98.1435 -18.1006 425.551 102.701 111.092 78.0856 -1108.55 ENERGY: 3919400 6404.7616 12225.9651 5053.5102 234.6150 -113329.8043 1012.6376 2.5979 0.0000 35346.3039 -53049.4131 309.6823 -88395.7169 -52862.4390 309.5103 -11989.9121 55.5082 455525.3241 0.6407 -0.4051 SMD 3919500 -9.0104 -8.09222 -33.6835 0 0 -46.3707 PRESSURE: 3919500 -11594.7 125.307 -77.8108 125.307 -12175.8 -281.487 -62.4942 -280.526 -13046.2 GPRESSURE: 3919500 431.002 0.846852 -41.683 77.9378 129.933 -218.711 -136.211 -68.8737 -1172.97 PRESSAVG: 3919500 682.061 -88.9788 29.8085 -88.9788 285.837 83.2165 46.1877 81.1808 -1063.54 GPRESSAVG: 3919500 688.001 -94.4058 28.2487 -97.4057 281.922 84.5626 41.2967 90.9191 -1066.76 ENERGY: 3919500 6498.1681 12226.2257 5015.0249 242.8560 -113296.2381 1023.7764 2.6489 0.0000 35276.5491 -53010.9891 309.0712 -88287.5382 -52823.3196 308.8505 -12272.2252 -204.0123 455446.5652 -31.8813 -32.2802 SMD 3919600 -9.15299 -8.21788 -33.655 0 0 -56.6197 PRESSURE: 3919600 -11791.7 243.695 144.858 243.695 -12046.8 121.422 162.475 116.86 -13508.7 GPRESSURE: 3919600 432.04 180.143 25.2988 61.7199 210.308 88.2558 106.827 102.283 -1367.09 PRESSAVG: 3919600 822.427 -54.746 6.48805 -54.746 471.402 -12.113 20.5746 -12.8346 -1173.35 GPRESSAVG: 3919600 822.409 -61.2128 13.143 -42.7242 489.88 -7.92595 20.3973 -7.46969 -1181.25 ENERGY: 3919600 6444.3095 12213.6886 5108.3402 245.5499 -113654.9577 1101.2932 4.0454 0.0000 35395.7445 -53141.9865 310.1155 -88537.7310 -52949.0063 309.7496 -12449.0846 -241.5813 454964.2243 40.1593 43.6787 SMD 3919700 -8.68512 -8.18402 -33.1325 0 0 -238.5 PRESSURE: 3919700 -11517.7 -143.768 111.273 -143.768 -12124 209.719 130.089 198.967 -13256.3 GPRESSURE: 3919700 752.791 -236.307 152.514 -144.029 221.594 151.987 83.4135 61.3749 -1034.06 PRESSAVG: 3919700 748.413 -151.131 -8.67211 -151.131 285.358 124.967 9.66814 121.857 -1123.85 GPRESSAVG: 3919700 745.386 -148.631 -1.14147 -151.112 276.024 119.582 15.2994 121.69 -1113.44 ENERGY: 3919700 6419.5967 12161.3187 5051.6197 251.6906 -113539.3654 1241.6515 5.0906 0.0000 35370.0212 -53038.3764 309.8901 -88408.3976 -52839.8900 309.9089 -12299.3461 -19.8906 454857.6772 -30.0246 -30.6749 SMD 3919800 -8.44048 -7.89108 -33.3136 0 0 -175.934 PRESSURE: 3919800 -11167.6 -226.581 36.294 -226.581 -12498.1 -326.879 47.4755 -329.486 -14127.3 GPRESSURE: 3919800 838.571 -311.339 93.1736 -378.327 -26.4825 -216.059 -4.84638 -158.382 -1740.22 PRESSAVG: 3919800 809.205 -86.4615 91.3905 -86.4615 261.369 72.5355 105.803 69.8598 -1053.93 GPRESSAVG: 3919800 814.982 -77.7721 94.1627 -98.7881 260.323 74.5384 113.282 63.1441 -1051.73 ENERGY: 3919800 6424.8092 12258.8448 5033.5113 242.6188 -113272.9059 1110.1179 3.0995 0.0000 35139.1140 -53060.7905 307.8671 -88199.9045 -52876.6610 309.1867 -12597.6417 -309.3761 455831.4625 5.5496 7.8574 SMD 3919900 -8.72226 -7.77438 -33.8875 -0 -0 23.103 PRESSURE: 3919900 -11545.2 5.21672 -123.576 5.21672 -12434.2 154.745 -118.799 142.388 -13841.9 GPRESSURE: 3919900 466.621 7.95519 -20.9994 156.648 -69.1795 191.482 -132.601 32.4155 -1405.58 PRESSAVG: 3919900 823.495 -104.234 37.1431 -104.234 350.941 74.1543 44.697 66.6628 -1169.39 GPRESSAVG: 3919900 820.925 -101.681 27.4362 -97.8707 346.742 77.7348 43.2216 73.5801 -1173.05 ENERGY: 3919900 6309.1908 12285.1079 5028.0271 254.3925 -113323.4575 975.4568 1.9868 0.0000 35333.7164 -53135.5792 309.5720 -88469.2956 -52944.2216 309.2735 -12607.0918 -336.0477 455840.8977 1.6818 -1.7933 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3920000 -7.94478 -8.09463 -33.5372 0 0 -98.9469 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3920000 -11339.2 -352.312 45.492 -352.312 -11518.6 200.503 48.9181 176.335 -12999.6 GPRESSURE: 3920000 833.615 -214.093 236.721 -24.3884 823.579 162.77 131.19 -166.816 -356.36 PRESSAVG: 3920000 733.779 -99.3416 -2.22296 -99.3416 254.113 126.862 1.20568 111.098 -1051.45 GPRESSAVG: 3920000 726.133 -112.595 -6.76024 -95.0228 265.161 126.781 -1.29685 106.494 -1054.75 TIMING: 3920000 CPU: 3570.81, 0.0236464/step Wall: 3570.81, 0.0236464/step, 0.525476 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920000 6453.3065 12186.9826 5074.9281 242.6552 -113807.8439 1534.9066 1.9159 0.0000 35310.0596 -53003.0896 309.3648 -88313.1491 -52814.1989 309.5919 -11952.4747 433.6111 453843.1187 -21.1848 -21.1522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING COORDINATES TO DCD FILE AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES SMD 3920100 -8.24063 -8.04167 -33.8609 -0 -0 13.1696 PRESSURE: 3920100 -11569.9 -256.008 -153.069 -256.008 -12004.3 -469.444 -138.087 -483.376 -13477.3 GPRESSURE: 3920100 649.351 -136.14 149.959 89.8627 91.0015 -201.055 93.2898 -294.24 -1131.84 PRESSAVG: 3920100 649.106 -70.2282 124.549 -70.2282 454.294 112.399 131.381 95.083 -1106.98 GPRESSAVG: 3920100 646.995 -55.0161 127.035 -80.8326 448.99 117.984 133.316 97.3631 -1106.79 ENERGY: 3920100 6513.7391 12283.2037 5070.5022 271.4889 -113226.7792 927.5463 2.6367 0.0000 35133.4675 -53024.1950 307.8176 -88157.6624 -52842.7186 309.6537 -12350.5231 -130.4965 455379.7043 -1.1945 -3.6030 SMD 3920200 -8.15337 -8.18127 -34.1724 -0 -0 121.035 PRESSURE: 3920200 -11444.2 -412.8 -154.165 -412.8 -12119.4 -155.876 -150.292 -164.547 -13603.2 GPRESSURE: 3920200 356.168 -159.887 -135.327 -178.353 48.6812 -127.933 -103.663 -87.0104 -1294.83 PRESSAVG: 3920200 682.015 -134.984 140.867 -134.984 359.846 11.2308 152.045 -0.943405 -1020.76 GPRESSAVG: 3920200 687.711 -137.427 147.742 -127.373 361.958 6.47554 144.025 -4.43599 -1025.19 ENERGY: 3920200 6490.0694 12379.5553 4971.0770 246.4536 -113657.6017 1283.7560 1.9162 0.0000 35215.0081 -53069.7662 308.5320 -88284.7743 -52885.2691 309.2978 -12388.9087 -296.6612 455523.3783 7.0347 8.1597 LDB: ============= START OF LOAD BALANCING ============== 3583.72 LDB: ============== END OF LOAD BALANCING =============== 3583.72 SMD 3920300 -7.59582 -8.03366 -33.8277 -0 -0 0.924701 PRESSURE: 3920300 -10658.3 -112.848 94.3296 -112.848 -11127.4 652.74 94.3764 641.676 -12901.4 GPRESSURE: 3920300 1207.72 -248.279 38.501 -212.927 910.663 356.42 130.253 476.153 -743.023 PRESSAVG: 3920300 760.005 -96.8308 74.0066 -96.8308 309.612 122.895 77.1415 112.737 -1150.1 GPRESSAVG: 3920300 759.757 -105.893 65.9465 -109.147 308.202 118.842 71.1625 114.856 -1146.1 ENERGY: 3920300 6359.1026 12278.0295 5091.6947 262.0172 -113300.7593 1082.5239 1.0327 0.0000 35206.8461 -53019.5126 308.4605 -88226.3587 -52831.4950 309.2502 -11562.3454 458.4523 455982.0685 -26.8293 -26.0480 LDB: ============= START OF LOAD BALANCING ============== 3586.06 LDB: TIME 3586.06 LOAD: AVG 1.62362 MAX 1.66545 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3367 LDB: TIME 3586.06 LOAD: AVG 1.62362 MAX 1.66545 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3367 LDB: ============== END OF LOAD BALANCING =============== 3586.06 SMD 3920400 -7.40858 -7.52451 -33.8186 0 0 -2.58623 PRESSURE: 3920400 -11645.7 211.929 -119.603 211.929 -11932.5 200.57 -120.543 196.194 -13313.1 GPRESSURE: 3920400 651.314 -50.0166 97.3972 105.778 310.171 235.42 118.007 35.2849 -1038.06 PRESSAVG: 3920400 705.876 -90.4761 143.574 -90.4761 368.285 150.432 140.379 140.626 -1045.61 GPRESSAVG: 3920400 707.729 -97.7142 135.29 -81.6751 370.098 144.282 150.216 133.461 -1036.95 ENERGY: 3920400 6427.2437 12186.3651 5054.7535 230.5050 -113260.9838 1022.6723 1.5196 0.0000 35300.0899 -53037.8347 309.2774 -88337.9246 -52845.3941 309.1120 -12297.1106 -25.5237 454883.0070 9.5178 13.6255 SMD 3920500 -7.16992 -7.16507 -33.7648 0 0 -21.6034 PRESSURE: 3920500 -12028.1 -163.525 43.8288 -163.525 -12417.9 233.311 44.0512 227.762 -13469.5 GPRESSURE: 3920500 357.207 -152.45 185.571 -133.892 56.6331 135.908 216.616 -29.5065 -1282.33 PRESSAVG: 3920500 758.419 -23.214 61.9275 -23.214 322.018 148.157 60.1493 141.746 -1095.62 GPRESSAVG: 3920500 760.295 -13.6437 76.5534 -19.8359 314.579 151.007 52.788 139.452 -1100.3 ENERGY: 3920500 6423.6352 12273.3989 5016.8890 250.9987 -113470.7089 1027.8220 1.4736 0.0000 35349.9626 -53126.5290 309.7144 -88476.4916 -52931.7407 310.0081 -12638.4710 -289.4977 454492.3741 -5.0603 -8.4740 SMD 3920600 -6.89504 -7.0754 -33.483 0 0 -119.85 PRESSURE: 3920600 -11376.6 -298.093 -87.8728 -298.093 -11733.2 -26.2646 -86.6507 -29.9134 -13206.3 GPRESSURE: 3920600 757.055 -285.772 -269.69 -248.883 375.55 -241.678 121.584 -60.2988 -1022.24 PRESSAVG: 3920600 824.081 -51.2898 157.6 -51.2898 298.796 -1.79305 157.306 -2.32223 -1163.75 GPRESSAVG: 3920600 816.755 -53.1559 154.289 -58.8309 300.78 12.3087 159.646 -1.5852 -1167.35 ENERGY: 3920600 6468.0599 12227.6726 4998.4412 242.9901 -113230.8126 1048.1815 1.0559 0.0000 35140.6316 -53103.7798 307.8804 -88244.4113 -52913.6474 309.8329 -12105.3569 36.7879 455391.7044 -13.6235 -16.6055 SMD 3920700 -7.31106 -7.1744 -33.7716 0 0 -19.9392 PRESSURE: 3920700 -11896 -130.479 204.315 -130.479 -12509.3 92.2974 212.38 92.9201 -13463.8 GPRESSURE: 3920700 367.9 -62.5414 313.141 -159.723 -245.765 29.7953 251.31 -82.8086 -1257.55 PRESSAVG: 3920700 749.124 -103.39 39.1479 -103.39 286.901 28.544 43.3376 26.2865 -994.849 GPRESSAVG: 3920700 748.246 -103.439 45.1417 -106.887 288.991 20.0849 48.2038 39.3492 -999.168 ENERGY: 3920700 6512.3501 12261.4973 4984.6255 260.7586 -113492.5665 1118.6383 0.8140 0.0000 35250.1203 -53103.7622 308.8396 -88353.8825 -52920.2898 309.4258 -12623.0269 -378.4722 455266.6435 13.7254 12.6898 SMD 3920800 -7.73083 -7.31923 -33.7411 0 0 -30.8735 PRESSURE: 3920800 -11056.9 -122.663 399.31 -122.663 -11693.1 -30.7361 407.738 -34.7603 -12840.2 GPRESSURE: 3920800 1026.88 -23.8832 259.074 -86.0408 329.1 31.5628 402.559 42.4165 -816.895 PRESSAVG: 3920800 805.467 -39.2291 228.048 -39.2291 235.985 62.2062 237.427 60.7968 -1111.59 GPRESSAVG: 3920800 808.747 -44.7125 226.931 -31.3547 230.178 61.706 229.17 49.7883 -1106.23 ENERGY: 3920800 6343.9041 12210.0469 5056.5311 256.1796 -113651.4909 1326.0804 1.0714 0.0000 35288.4024 -53169.2750 309.1750 -88457.6774 -52972.9205 309.2143 -11863.3946 179.6943 454693.3436 -23.3778 -22.4363 SMD 3920900 -7.20784 -7.36265 -33.8707 -0 -0 13.7935 PRESSURE: 3920900 -10948.1 246.193 270.76 246.193 -11576.3 -186.051 275.392 -188.214 -12994.7 GPRESSURE: 3920900 1137.4 149.289 132.405 22.7653 587.239 -1.39403 76.9344 -5.98815 -1052.42 PRESSAVG: 3920900 845.618 -143.103 234.907 -143.103 276.794 -9.70973 242.498 -10.0629 -1090.94 GPRESSAVG: 3920900 844.569 -128.822 227.013 -142.57 278.385 -14.4095 246.622 -12.7781 -1089.09 ENERGY: 3920900 6351.2642 12154.4605 5029.6474 256.1745 -113514.2461 1240.1141 0.9437 0.0000 35332.2550 -53149.3866 309.5592 -88481.6416 -52959.6532 308.8257 -11839.6771 224.0727 454847.6398 10.4906 11.2875 SMD 3921000 -6.90943 -7.86998 -33.6229 0 0 -72.6461 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3921000 -10872.7 -258.329 483.294 -258.329 -12021.4 -25.9859 487.594 -39.4474 -12054.6 GPRESSURE: 3921000 1052.47 -170.588 353.602 -234.625 327.777 95.6225 395.517 123.444 -216.088 PRESSAVG: 3921000 800.53 -54.7676 251.184 -54.7676 219.012 48.7913 255.879 40.2732 -1069.67 GPRESSAVG: 3921000 800.251 -54.1921 254.356 -51.2592 230.334 50.9896 257.999 46.4122 -1069.06 TIMING: 3921000 CPU: 3594.33, 0.0235258/step Wall: 3594.33, 0.0235258/step, 0.516262 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3921000 6363.1608 12338.3346 5053.9892 250.6805 -113578.8197 1258.6555 1.2252 0.0000 35109.5545 -53203.2194 307.6081 -88312.7739 -53018.2592 308.1765 -11649.5702 388.0513 453946.4864 -16.7109 -12.8239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3921000 WRITING COORDINATES TO DCD FILE AT STEP 3921000 WRITING COORDINATES TO RESTART FILE AT STEP 3921000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3921000 FINISHED WRITING RESTART VELOCITIES SMD 3921100 -6.82468 -8.02629 -33.6974 0 0 -47.123 PRESSURE: 3921100 -11835 -331.765 70.49 -331.765 -12269.8 -121.558 87.7955 -142.812 -13284.9 GPRESSURE: 3921100 445.167 -245.461 70.9139 -212.881 70.5941 -14.0402 21.5711 -155.963 -1179.9 PRESSAVG: 3921100 775.203 -142.094 159.264 -142.094 243.286 41.175 168.954 21.8847 -997.799 GPRESSAVG: 3921100 775.066 -145.448 164.231 -144.615 237.906 41.875 168.996 30.502 -990.756 ENERGY: 3921100 6330.3737 12250.9102 5076.6338 261.7308 -113209.5769 859.8012 2.3687 0.0000 35157.7875 -53269.9710 308.0307 -88427.7585 -53078.7775 308.5795 -12463.2550 -221.3807 454731.9729 6.8965 7.4052 SMD 3921200 -6.79881 -8.02011 -33.6501 0 0 -63.8839 PRESSURE: 3921200 -11815.4 -286.975 86.5325 -286.975 -12566.1 227.524 98.0871 215.572 -13940.3 GPRESSURE: 3921200 680.414 -51.1108 67.1837 -8.462 -232.048 204.001 325.944 83.3737 -1633.8 PRESSAVG: 3921200 802.003 -26.0174 192.346 -26.0174 272.589 49.747 206.364 33.1457 -1108.03 GPRESSAVG: 3921200 800.771 -23.7515 181.38 -25.1111 275.818 46.1591 217.078 24.1391 -1113.43 ENERGY: 3921200 6432.5337 12235.0885 5037.1988 242.9748 -113414.4150 1094.8495 1.3371 0.0000 35132.6024 -53237.8303 307.8100 -88370.4327 -53054.7136 308.6661 -12773.9463 -395.1430 454607.0591 -11.1474 -12.2793 SMD 3921300 -6.29741 -7.35411 -33.5436 0 0 -101.232 PRESSURE: 3921300 -11029.7 -421.842 8.73398 -421.842 -12078.7 378.291 22.7113 365.686 -13180.5 GPRESSURE: 3921300 1233.97 -69.2402 88.4988 -276.899 160.56 322.216 -29.0808 302.95 -755.099 PRESSAVG: 3921300 868.401 -165.092 179.035 -165.092 292.014 77.2396 191.596 63.627 -1060.36 GPRESSAVG: 3921300 869.669 -162.845 188.001 -174.078 282.789 85.8036 184.647 66.4361 -1060.87 ENERGY: 3921300 6443.2778 12040.7149 5013.0103 259.3464 -113345.7739 1101.0249 1.5243 0.0000 35217.3056 -53269.5697 308.5521 -88486.8753 -53083.7342 308.1686 -12096.3200 213.1421 454948.3075 33.3515 30.5289 SMD 3921400 -6.0428 -6.96212 -33.6365 0 0 -69.2977 PRESSURE: 3921400 -11968.9 -127.738 406.997 -127.738 -11977.1 -53.5281 424.461 -59.7546 -13865.9 GPRESSURE: 3921400 153.335 -24.3411 455.535 28.9186 156.488 -136.196 439.53 -52.5917 -1813.83 PRESSAVG: 3921400 722.867 -104.147 188.249 -104.147 295.304 86.4515 202.94 72.5181 -1068.74 GPRESSAVG: 3921400 721.047 -111.245 188.043 -98.2158 295.536 82.0688 209.366 70.7365 -1068.45 ENERGY: 3921400 6427.9259 12279.5845 4998.1220 248.3325 -113263.3136 948.0276 2.0119 0.0000 35066.3332 -53292.9761 307.2294 -88359.3094 -53109.3699 307.7351 -12603.9814 -501.3366 456020.8766 -16.8548 -17.2889 SMD 3921500 -6.32928 -6.8987 -33.6961 0 0 -48.9331 PRESSURE: 3921500 -11564.9 181.301 174.1 181.301 -11812.5 261.487 195.757 261.112 -13403.9 GPRESSURE: 3921500 664.244 -37.3396 371.558 -39.1181 473.181 190.021 254.886 224.425 -1345.26 PRESSAVG: 3921500 775.103 10.9128 115.037 10.9128 374.033 25.1817 134.791 22.3659 -1146.39 GPRESSAVG: 3921500 774.251 15.1136 118.875 3.56409 382.817 23.2647 121.416 32.4193 -1148.8 ENERGY: 3921500 6386.0774 12236.0901 5023.6494 255.7265 -113579.6748 1183.3231 3.2668 0.0000 35296.2464 -53195.2951 309.2438 -88491.5414 -53016.6691 309.3389 -12260.4493 -69.2800 454464.1268 0.9164 2.7571 SMD 3921600 -6.4294 -7.17504 -33.7999 0 0 -13.2319 PRESSURE: 3921600 -11428.3 -51.9092 454.783 -51.9092 -12175.8 -315.318 473.511 -314.755 -13697.2 GPRESSURE: 3921600 743.249 -148.086 345.839 -137.056 140.939 -239.581 551.675 -378.923 -1399.42 PRESSAVG: 3921600 791.943 -81.5752 319.685 -81.5752 418.47 187.923 339.934 190.577 -1164.66 GPRESSAVG: 3921600 790.98 -80.6627 320.127 -78.4976 417.474 186.852 342.707 179.218 -1161.8 ENERGY: 3921600 6455.8475 12160.9973 5051.5932 266.3432 -113456.8944 1222.3005 2.7255 0.0000 35126.2364 -53170.8508 307.7542 -88297.0872 -52981.5093 309.3361 -12433.7467 -171.7456 455381.4879 15.2520 15.5504 SMD 3921700 -6.41298 -6.86 -33.9273 -0 -0 30.6881 PRESSURE: 3921700 -11865.4 -356.511 205.081 -356.511 -11690 -64.0716 219.746 -64.4643 -13396.3 GPRESSURE: 3921700 651.415 -414.658 337.98 -336.834 772.049 -32.7266 255.251 -104.705 -1081.67 PRESSAVG: 3921700 823.911 43.1219 120.137 43.1219 298.183 97.6184 136.561 94.7067 -1149.11 GPRESSAVG: 3921700 825.192 35.3232 114.414 59.0948 296.376 96.4494 136.18 96.3846 -1150.48 ENERGY: 3921700 6434.0529 12112.4498 5083.4096 248.6711 -113652.0466 1451.1814 2.5466 0.0000 35082.7077 -53237.0275 307.3729 -88319.7353 -53057.4160 308.9404 -12317.2430 113.9299 455843.7344 -9.0037 -9.6361 SMD 3921800 -6.59999 -6.6621 -33.9309 -0 -0 31.5801 PRESSURE: 3921800 -11772.8 -257.046 201.939 -257.046 -11917.6 -286.241 212.364 -275.819 -13143.8 GPRESSURE: 3921800 779.946 -98.1381 345.544 -330.196 509.368 -238.915 220.282 -96.7038 -1058.09 PRESSAVG: 3921800 803.275 -71.92 184.436 -71.92 387.263 14.8897 196.365 18.2936 -1124.28 GPRESSAVG: 3921800 813.361 -62.2961 179.766 -86.8865 383.563 4.91438 189.677 27.4525 -1125.74 ENERGY: 3921800 6454.1894 12296.4302 5019.5762 256.9792 -113857.3908 1391.8155 2.5474 0.0000 35152.0429 -53283.8099 307.9803 -88435.8528 -53101.8336 308.8290 -12278.0804 77.0761 455794.1735 22.0843 23.7271 SMD 3921900 -6.86559 -6.39112 -33.8717 -0 -0 10.6526 PRESSURE: 3921900 -11314.2 19.5539 108.488 19.5539 -11815.4 241.19 113.946 247.651 -13603 GPRESSURE: 3921900 640.98 144.339 136.606 50.3245 383.908 86.1864 -4.46984 67.8994 -1371.56 PRESSAVG: 3921900 844.167 8.25985 181.704 8.25985 242.609 -11.2071 191.495 -3.41799 -1115.74 GPRESSAVG: 3921900 833.636 11.4145 183.939 12.2458 246.647 7.23414 193.148 -21.1588 -1112.14 ENERGY: 3921900 6251.1056 12143.2856 5078.1752 263.4412 -113631.9153 1320.3799 1.5536 0.0000 35278.2196 -53295.7546 309.0858 -88573.9742 -53112.8571 309.3291 -12244.1814 -115.5583 456318.2282 -9.6555 -10.6193 SMD 3922000 -7.25663 -6.08935 -33.9066 -0 -0 22.4317 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3922000 -11190.1 -421.499 109.004 -421.499 -12020 1.43156 116.616 15.2505 -13652.8 GPRESSURE: 3922000 1015.64 -384.538 -9.44832 -436.626 154.706 149.169 -63.6478 97.8192 -1438.53 PRESSAVG: 3922000 803.835 -63.2597 137.259 -63.2597 379.232 -17.6284 144.749 -4.92707 -1083.96 GPRESSAVG: 3922000 808.671 -82.6262 137.239 -60.3455 368.77 -18.156 154.815 -4.68081 -1088.52 TIMING: 3922000 CPU: 3617.73, 0.0233947/step Wall: 3617.73, 0.0233947/step, 0.506885 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3922000 6355.2759 12043.6223 5099.8117 245.2056 -113570.5899 1138.7291 1.8365 0.0000 35372.3704 -53313.7382 309.9107 -88686.1087 -53121.9542 308.9269 -12287.6259 -89.3963 457265.3299 33.0369 29.6399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3922000 WRITING COORDINATES TO DCD FILE AT STEP 3922000 WRITING COORDINATES TO RESTART FILE AT STEP 3922000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3922000 FINISHED WRITING RESTART VELOCITIES SMD 3922100 -7.32477 -6.35606 -33.779 0 0 -22.2263 PRESSURE: 3922100 -10885.4 -226.242 318.94 -226.242 -11725.8 -321.114 324.185 -318.172 -13121.5 GPRESSURE: 3922100 1223.11 -27.603 97.045 -14.7226 705.639 -424.43 123.496 -180.541 -1077.85 PRESSAVG: 3922100 801.64 -47.2241 139.98 -47.2241 254.864 -73.3946 144.077 -66.1068 -1146.61 GPRESSAVG: 3922100 803.439 -46.6994 146.685 -51.2244 264.127 -68.6285 144.395 -65.59 -1141.42 ENERGY: 3922100 6343.6309 12215.7187 5067.9107 257.3084 -113627.8818 1329.7363 1.2024 0.0000 35122.1324 -53290.2420 307.7183 -88412.3744 -53103.4193 308.4966 -11910.8746 283.6328 456145.4785 -30.0366 -24.6173 SMD 3922200 -7.45568 -6.80386 -34.1517 -0 -0 106.883 PRESSURE: 3922200 -11310.8 128.123 446.75 128.123 -12658.4 -150.829 464.977 -147.397 -13157.9 GPRESSURE: 3922200 837.798 17.656 90.5624 172.719 -109.463 -185.488 284.942 -40.6375 -1023.54 PRESSAVG: 3922200 781.391 -106.154 159.071 -106.154 227.231 70.3008 170.931 72.4911 -992.008 GPRESSAVG: 3922200 782.333 -98.1924 155.584 -102.887 229.882 63.5087 166.43 76.0948 -996.495 ENERGY: 3922200 6439.4606 12129.1168 5026.1658 263.5348 -113319.9265 1116.0726 2.0759 0.0000 35171.8614 -53171.6386 308.1540 -88343.4999 -52992.6475 308.5984 -12375.7169 -98.4015 456534.7959 5.5376 5.2401 SMD 3922300 -7.51577 -6.72343 -33.9426 -0 -0 33.9092 PRESSURE: 3922300 -11768 5.81877 148.641 5.81877 -12180.9 171.608 163.221 186.867 -12919.6 GPRESSURE: 3922300 587.118 -2.69635 169.445 -150.53 350.526 213.772 258.941 200.735 -910.237 PRESSAVG: 3922300 666.657 -76.5336 159.602 -76.5336 390.753 -2.33905 175.116 4.57394 -985.728 GPRESSAVG: 3922300 661.342 -77.8287 170.417 -82.7991 381.373 8.06672 182.728 2.02014 -980.825 ENERGY: 3922300 6409.8457 12110.5785 5071.6443 248.5442 -113253.1590 972.2340 2.1948 0.0000 35246.7948 -53191.3227 308.8105 -88438.1175 -53000.1105 309.2477 -12289.5059 9.1356 457138.1622 23.8940 20.6300 SMD 3922400 -7.74811 -6.99421 -34.2018 -0 -0 123.616 PRESSURE: 3922400 -11507.5 272.267 63.0852 272.267 -11575.1 -303.66 73.6234 -301.176 -12381.5 GPRESSURE: 3922400 821.811 125.067 2.58361 -67.9705 528.141 -138.459 52.2119 -115.025 -339.958 PRESSAVG: 3922400 681.128 33.7918 75.8217 33.7918 367.239 -67.709 86.2171 -60.9688 -999.883 GPRESSAVG: 3922400 678.797 41.3777 67.962 43.7274 359.792 -77.7322 84.5761 -56.9768 -1001.86 ENERGY: 3922400 6354.1031 12216.5658 5088.0065 224.5555 -113496.5679 1347.6486 1.9500 0.0000 35017.5753 -53246.1631 306.8022 -88263.7384 -53066.0063 308.4296 -11821.3726 336.6645 456685.5962 16.1613 12.2442 SMD 3922500 -8.19846 -6.95657 -34.2895 -0 -0 153.716 PRESSURE: 3922500 -11140.8 -104.127 220.662 -104.127 -11722.2 -260.528 233.684 -264.884 -12290.3 GPRESSURE: 3922500 910.424 -11.095 237.482 -170.856 254.143 -54.6032 397.538 -75.588 -386.829 PRESSAVG: 3922500 757.111 -31.1967 112.793 -31.1967 137.144 -40.089 126.276 -41.5003 -887.312 GPRESSAVG: 3922500 756.029 -31.1085 109.011 -34.5097 154.874 -44.8727 120.813 -42.603 -890.603 ENERGY: 3922500 6352.1568 12172.4952 5067.4964 248.6626 -113325.1814 1232.5545 1.7215 0.0000 35043.0306 -53207.0639 307.0252 -88250.0944 -53022.0146 307.8603 -11717.7748 259.2460 457275.2170 2.3141 6.7663 SMD 3922600 -8.18012 -6.9866 -33.9718 -0 -0 43.006 PRESSURE: 3922600 -11387.3 256.589 504.352 256.589 -11960.1 -559.472 515.331 -566.147 -13112.9 GPRESSURE: 3922600 602.152 121.069 347.819 366.708 293.832 -378.789 338.905 -292.328 -735.856 PRESSAVG: 3922600 692.802 -40.1231 190.997 -40.1231 256.28 27.8798 202.221 22.7661 -1022.12 GPRESSAVG: 3922600 693.624 -53.3162 198.478 -21.6264 256.011 26.1966 200.483 31.2456 -1018.12 ENERGY: 3922600 6459.3838 12282.3912 5078.8861 247.8691 -113650.3258 1270.3401 1.6824 0.0000 35165.9944 -53143.7788 308.1026 -88309.7732 -52956.0761 308.9421 -12153.4500 53.3761 457410.7426 -24.3463 -22.8280 SMD 3922700 -8.05737 -7.01413 -33.762 0 0 -30.2359 PRESSURE: 3922700 -11253.2 -213.125 433.757 -213.125 -12478.8 -0.94437 438.204 -3.99391 -13409.8 GPRESSURE: 3922700 710.117 -92.6159 236.625 -92.1641 147.415 51.4997 61.8151 137.993 -1128.36 PRESSAVG: 3922700 761.761 -7.1396 150.334 -7.1396 154.016 -121.439 157.97 -128.297 -929.334 GPRESSAVG: 3922700 766.693 12.0915 146.101 -33.4017 154.556 -108.263 153.195 -121.516 -925.46 ENERGY: 3922700 6497.4408 12154.4982 5036.0318 246.9103 -113657.7241 1276.6620 1.3495 0.0000 35218.6817 -53226.1498 308.5642 -88444.8315 -53044.0047 308.5291 -12380.5631 -90.2774 456940.8704 -4.5191 -1.4038 SMD 3922800 -8.4695 -6.96152 -34.0288 -0 -0 62.1148 PRESSURE: 3922800 -11238.3 -28.8509 14.1471 -28.8509 -12046.1 -329.453 23.4058 -336.474 -13316.7 GPRESSURE: 3922800 881.434 145.794 -143.663 100.696 303.209 -54.3294 -18.3338 16.9729 -1308.15 PRESSAVG: 3922800 711.06 21.8596 192.193 21.8596 318.706 -142.591 197.339 -147.705 -1063.42 GPRESSAVG: 3922800 706.455 21.2562 185.398 24.7225 321.337 -149.471 202.217 -155.801 -1071.64 ENERGY: 3922800 6397.7724 12313.7277 5074.9913 224.7052 -113882.7939 1347.7459 2.0971 0.0000 35278.5428 -53243.2116 309.0887 -88521.7544 -53055.5021 308.5183 -12200.3468 -41.1696 456611.1114 -11.2165 -14.6160 SMD 3922900 -8.19044 -7.20094 -34.2482 -0 -0 137.973 PRESSURE: 3922900 -11354 -7.38733 106.604 -7.38733 -12065.9 -476.014 111.632 -485.643 -13222.8 GPRESSURE: 3922900 756.173 -87.5714 217.106 70.8701 295.013 -136.529 186.416 -176.778 -1089.25 PRESSAVG: 3922900 785.361 -68.8783 190.639 -68.8783 255.929 -218.706 198.462 -227.354 -1114.33 GPRESSAVG: 3922900 783.636 -66.861 199.596 -61.0423 256.476 -217.334 199.825 -222.389 -1113.76 ENERGY: 3922900 6374.3047 12259.5791 5058.7664 232.6582 -113678.7146 1268.8040 2.5372 0.0000 35237.4884 -53244.5766 308.7290 -88482.0650 -53055.7975 308.8719 -12214.2322 -12.6870 456498.3459 -24.3471 -24.5509 SMD 3923000 -8.18841 -6.91895 -34.3223 -0 -0 163.397 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3923000 -11682 -304.244 483.985 -304.244 -12285.9 -225.63 498.546 -232.069 -12715.9 GPRESSURE: 3923000 495.794 -103.096 229.686 -178.125 317.066 -55.3027 443.996 -46.7612 -910.901 PRESSAVG: 3923000 745.044 -40.7663 145.678 -40.7663 379.057 -55.4185 156.002 -65.3996 -1020.19 GPRESSAVG: 3923000 748.958 -52.3815 154.303 -31.1823 368.849 -64.0584 152 -72.1362 -1017.81 TIMING: 3923000 CPU: 3641.29, 0.0235597/step Wall: 3641.29, 0.0235597/step, 0.503916 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3923000 6399.5458 12154.8071 5086.3401 250.1256 -113478.7739 1144.3663 1.1794 0.0000 35187.1126 -53255.2970 308.2876 -88442.4096 -53073.5617 308.7319 -12227.9066 -32.6805 456808.0695 34.6378 33.3313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3923000 WRITING COORDINATES TO DCD FILE AT STEP 3923000 WRITING COORDINATES TO RESTART FILE AT STEP 3923000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3923000 FINISHED WRITING RESTART VELOCITIES SMD 3923100 -8.01962 -6.62001 -34.2583 -0 -0 140.805 PRESSURE: 3923100 -11764.8 -176.333 436.501 -176.333 -12065.8 67.1105 447.872 61.9287 -13417.5 GPRESSURE: 3923100 414.194 91.3888 144.564 21.9402 541.596 61.6447 249.969 16.925 -1231.17 PRESSAVG: 3923100 672.912 -34.834 166.67 -34.834 257.237 19.4456 182.419 13.4178 -956.422 GPRESSAVG: 3923100 678.202 -23.4407 161.783 -42.3819 261.46 17.0045 183.142 3.79244 -959.955 ENERGY: 3923100 6361.5995 12270.6809 5087.0178 250.4853 -113856.2669 1445.3917 1.6476 0.0000 35213.2105 -53226.2336 308.5162 -88439.4441 -53051.5433 308.5025 -12416.0274 -91.7948 455778.8525 -8.7580 -6.7644 SMD 3923200 -7.58005 -6.61329 -34.1404 -0 -0 99.485 PRESSURE: 3923200 -11282.1 -161.243 387.895 -161.243 -11239.8 -175.156 394.499 -186.919 -13040.4 GPRESSURE: 3923200 837.393 -100.782 356.886 -107.628 933.932 -113.133 180.536 -175.111 -648.678 PRESSAVG: 3923200 711.308 -79.5548 197.772 -79.5548 381.097 -16.3291 204.148 -22.644 -1121.62 GPRESSAVG: 3923200 709.219 -88.3903 197.466 -74.9106 377.887 -16.9207 211.326 -18.4906 -1116.98 ENERGY: 3923200 6355.0328 12296.0864 5009.7775 252.2029 -113785.8599 1399.7803 1.9728 0.0000 35137.5052 -53333.5019 307.8530 -88471.0071 -53143.9287 308.9372 -11854.0764 374.2158 456238.7550 -9.7400 -9.9588 SMD 3923300 -7.01819 -6.03973 -33.965 -0 -0 38.2167 PRESSURE: 3923300 -11623.3 -147.485 189.16 -147.485 -11967.2 -162.992 205.916 -172.663 -13163.9 GPRESSURE: 3923300 758.145 63.1142 187.702 1.46108 419.918 -146.779 84.253 -94.6064 -1053.06 PRESSAVG: 3923300 715.709 -87.102 98.9423 -87.102 419.734 -0.953857 110.636 -12.0149 -1122.53 GPRESSAVG: 3923300 714.869 -89.6968 89.3347 -93.2208 420.474 8.91844 112.295 -14.2675 -1113.23 ENERGY: 3923300 6424.9297 12162.9894 5001.9237 248.4476 -113704.5238 1279.3515 2.0534 0.0000 35242.7944 -53342.0342 308.7754 -88584.8286 -53152.1298 308.9246 -12251.4527 41.6685 455634.7967 4.3036 7.3712 SMD 3923400 -6.84249 -5.68073 -33.9843 -0 -0 44.5879 PRESSURE: 3923400 -11697.3 -412.791 -57.3944 -412.791 -12343.9 366.891 -41.57 354.134 -12980.1 GPRESSURE: 3923400 607.738 -59.1345 -84.6607 -230.091 191.728 306.359 -143.019 135.251 -736.43 PRESSAVG: 3923400 683.475 -1.97585 132.693 -1.97585 264.304 -12.8017 148.738 -23.3361 -1024.07 GPRESSAVG: 3923400 685.733 -2.21226 142.11 -0.0866567 267.649 -20.9903 135.053 -10.7146 -1040.12 ENERGY: 3923400 6368.4684 12161.8337 5080.8239 243.0736 -113697.1938 1247.9243 2.0856 0.0000 35207.4146 -53385.5697 308.4655 -88592.9843 -53205.3678 308.6604 -12340.4323 21.0122 456150.9868 -25.4293 -28.9133 SMD 3923500 -7.32479 -6.09791 -34.1289 -0 -0 94.4665 PRESSURE: 3923500 -11624.9 -251.641 209.125 -251.641 -12290.1 321.099 222.656 308.368 -13548.3 GPRESSURE: 3923500 642.944 0.997081 92.8787 -134.561 93.5503 235.422 273.643 72.8189 -1109.4 PRESSAVG: 3923500 671.843 1.86842 106.845 1.86842 372.941 5.14983 121.023 -9.07313 -1099.97 GPRESSAVG: 3923500 672.394 5.66114 106.181 -1.47398 370.649 2.56252 131.619 -16.0012 -1095.42 ENERGY: 3923500 6393.7998 12195.6866 5061.0096 232.6185 -113999.0891 1426.7925 2.4582 0.0000 35253.6201 -53433.1037 308.8703 -88686.7238 -53239.9446 308.0968 -12487.7592 -124.3026 456902.3095 -18.3963 -17.4582 SMD 3923600 -7.67666 -6.51868 -34.2481 -0 -0 135.518 PRESSURE: 3923600 -11384.4 103.421 -53.6878 103.421 -11949.4 -58.9936 -38.7306 -58.8029 -13357.3 GPRESSURE: 3923600 667.59 104.214 115.164 -23.9038 297.834 -12.6525 203.374 -20.7333 -1592.33 PRESSAVG: 3923600 651.377 6.65411 205.992 6.65411 441.212 -1.6703 221.489 -6.07655 -1029.31 GPRESSAVG: 3923600 639.58 6.36831 200.367 5.05219 442.333 1.67957 222.981 -13.9503 -1031.19 ENERGY: 3923600 6391.8223 12211.1029 5056.0492 247.1026 -113859.9920 1285.5409 3.7871 0.0000 35229.4722 -53435.1148 308.6587 -88664.5871 -53248.7949 308.2215 -12230.3818 -208.9673 456436.9325 21.0918 16.9075 SMD 3923700 -7.91497 -6.36625 -34.3432 -0 -0 168.198 PRESSURE: 3923700 -11058.5 171.55 390.046 171.55 -11640.2 177.117 394.677 167.146 -12998.8 GPRESSURE: 3923700 1217.51 212.583 182.785 92.5761 695.774 178.869 287.213 228.942 -792.243 PRESSAVG: 3923700 658.631 -19.5926 215.123 -19.5926 370.204 85.3441 224.508 80.5193 -1106.09 GPRESSAVG: 3923700 662.472 -19.3309 209.762 -19.3499 364.616 94.3754 217.883 82.1215 -1102.38 ENERGY: 3923700 6473.0954 12200.1264 5025.7236 249.0972 -114152.3051 1593.4174 2.0230 0.0000 35208.7220 -53400.1001 308.4769 -88608.8220 -53213.8875 308.3126 -11899.1692 373.6796 454942.9720 -25.7517 -25.0974 SMD 3923800 -7.72365 -6.25151 -34.3735 -0 -0 178.4 PRESSURE: 3923800 -10924 239.231 -58.1933 239.231 -11684.4 259.212 -48.6121 259.151 -12726.8 GPRESSURE: 3923800 1076.88 184.467 79.4345 339.481 517.006 91.8078 205.454 253.425 -572.576 PRESSAVG: 3923800 689.869 12.0469 198.915 12.0469 327.727 71.1231 206.761 63.3684 -1025.76 GPRESSAVG: 3923800 692.629 8.96992 203.572 16.4019 334.118 62.1133 214.283 70.1194 -1029.03 ENERGY: 3923800 6364.9448 12106.4154 5003.6653 217.8938 -113898.5376 1354.1747 1.3208 0.0000 35350.4104 -53499.7124 309.7183 -88850.1228 -53312.8040 308.2311 -11778.3910 340.4378 456162.1951 -2.7219 -0.7595 SMD 3923900 -7.49054 -6.13348 -33.9348 -0 -0 25.6479 PRESSURE: 3923900 -11251 487.842 -138.053 487.842 -11916.8 10.9398 -124.914 9.32336 -13167 GPRESSURE: 3923900 787.969 268.526 -42.2949 184.649 219.721 -81.7002 -11.5542 1.08273 -967.185 PRESSAVG: 3923900 665.282 -7.9215 149.758 -7.9215 347.094 5.61956 162.534 3.39911 -969.801 GPRESSAVG: 3923900 676.684 -5.50459 152.298 -1.8259 341.607 21.2173 154.122 12.6684 -968.01 ENERGY: 3923900 6420.9370 12255.2705 5037.3641 246.2445 -114070.7822 1497.6614 1.6866 0.0000 35026.2277 -53585.3903 306.8780 -88611.6180 -53403.1848 307.9996 -12111.6145 13.5018 455954.6881 14.1918 16.7602 SMD 3924000 -7.4546 -6.48301 -33.8762 -0 -0 4.93332 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3924000 -12208.5 -78.1103 27.0588 -78.1103 -12956.1 17.7026 38.8089 15.5454 -13343.4 GPRESSURE: 3924000 182.374 11.102 99.7514 -37.3325 -347.177 65.5252 20.9016 -135.899 -1307.04 PRESSAVG: 3924000 612.55 -111.251 69.3454 -111.251 371.246 20.2444 78.8188 18.756 -1014.07 GPRESSAVG: 3924000 618.405 -109.603 71.0039 -119.347 375.256 18.5514 78.4856 10.8725 -1013.96 TIMING: 3924000 CPU: 3664.77, 0.023487/step Wall: 3664.77, 0.023487/step, 0.495837 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3924000 6415.0938 12166.7290 5074.4496 237.2698 -113651.0165 1135.5990 2.3003 0.0000 35105.4884 -53514.0866 307.5725 -88619.5750 -53336.6484 307.6816 -12836.0140 -490.6162 457361.5897 -10.0919 -6.7649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3924000 WRITING COORDINATES TO DCD FILE AT STEP 3924000 WRITING COORDINATES TO RESTART FILE AT STEP 3924000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3924000 FINISHED WRITING RESTART VELOCITIES SMD 3924100 -7.43484 -6.79521 -33.7973 0 0 -22.8405 PRESSURE: 3924100 -11806.2 -141.712 -138.627 -141.712 -11712.6 135.81 -122.609 135.553 -13186.8 GPRESSURE: 3924100 923.985 -105.259 -31.7658 30.908 604.336 174.67 27.5366 73.8364 -1129.84 PRESSAVG: 3924100 574.462 -108.398 -3.15182 -108.398 357.414 68.4373 10.9104 69.9391 -880.686 GPRESSAVG: 3924100 568.176 -109.872 -7.62462 -100.602 359.212 65.2643 10.7544 72.3489 -886.46 ENERGY: 3924100 6416.6760 12244.4635 5078.7355 246.4511 -113689.6519 1291.4693 2.1729 0.0000 34935.7655 -53473.9181 306.0854 -88409.6837 -53290.8666 307.0989 -12235.1857 132.8277 456673.6515 17.0633 13.6430 SMD 3924200 -7.75373 -6.74575 -33.6522 0 0 -73.5673 PRESSURE: 3924200 -11966.3 -24.0761 135.434 -24.0761 -12181.1 73.6345 149.789 66.7901 -12948.5 GPRESSURE: 3924200 951.112 -234.984 196.721 -256.412 302.473 185.762 260.549 77.6386 -926.834 PRESSAVG: 3924200 672.725 -60.2141 99.4114 -60.2141 324.948 61.0734 114.231 56.5051 -1054.68 GPRESSAVG: 3924200 668.004 -67.0215 100.215 -68.9012 322.812 65.8945 104.51 48.0229 -1055.31 ENERGY: 3924200 6395.5663 12236.1101 4986.2322 254.8823 -113867.5646 1450.0007 2.7567 0.0000 35116.2468 -53425.7695 307.6667 -88542.0164 -53244.7170 307.7947 -12365.3116 108.9168 455808.4260 -19.0009 -21.4981 LDB: ============= START OF LOAD BALANCING ============== 3677.68 LDB: ============== END OF LOAD BALANCING =============== 3677.68 SMD 3924300 -7.79438 -6.72071 -33.8861 -0 -0 7.32173 PRESSURE: 3924300 -12109.3 -342.555 372.551 -342.555 -12182.4 45.5614 381.776 42.4114 -12699.6 GPRESSURE: 3924300 657.156 -350.668 490.072 -300.334 187.284 15.3524 369.125 73.8341 -686.115 PRESSAVG: 3924300 682.786 -124.594 37.0984 -124.594 315.829 117.416 49.0198 112.945 -935.135 GPRESSAVG: 3924300 676.638 -119.249 41.903 -114.534 304.094 108.719 64.3454 116.892 -929.993 ENERGY: 3924300 6303.7743 12345.6879 4987.9504 252.2383 -113637.4644 1140.3288 1.8727 0.0000 35126.1883 -53479.4237 307.7538 -88605.6120 -53288.7971 308.7121 -12330.4146 52.7746 456371.2044 21.1602 16.9129 LDB: ============= START OF LOAD BALANCING ============== 3680.04 LDB: TIME 3680.04 LOAD: AVG 1.62742 MAX 1.67423 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34101 LDB: TIME 3680.04 LOAD: AVG 1.62742 MAX 1.67423 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34101 LDB: ============== END OF LOAD BALANCING =============== 3680.04 SMD 3924400 -7.20943 -6.95988 -33.8364 0 0 -10.2962 PRESSURE: 3924400 -11355.9 23.1793 706.742 23.1793 -12125.9 27.9988 711.604 23.7447 -13059.3 GPRESSURE: 3924400 606.602 -16.8642 520.635 -63.7046 240.684 -133.511 562.001 -25.8423 -1118.52 PRESSAVG: 3924400 694.217 -232.728 82.5426 -232.728 231.878 22.8292 90.2015 21.1731 -851.727 GPRESSAVG: 3924400 686.371 -226.501 78.2696 -230.452 245.075 10.8284 82.4723 19.1365 -855.033 ENERGY: 3924400 6424.2991 12195.8635 5012.0497 232.2046 -113481.0960 1234.2205 1.8368 0.0000 34965.4661 -53415.1557 306.3457 -88380.6218 -53226.1511 307.8121 -12180.3821 -90.4103 456587.4167 24.7894 25.4710 SMD 3924500 -7.7741 -6.84014 -33.9452 -0 -0 27.1723 PRESSURE: 3924500 -11611.9 -125.962 707.875 -125.962 -11950.1 271.608 717.62 265.415 -13352 GPRESSURE: 3924500 378.881 -1.21199 676.551 -58.858 331.471 231.65 711.043 279.591 -1305.24 PRESSAVG: 3924500 721.712 -97.2993 151.774 -97.2993 239.246 -12.9685 159.257 -16.7579 -967.014 GPRESSAVG: 3924500 731.797 -100.851 149.02 -102.134 237.606 -2.22681 160.549 -10.3008 -968.14 ENERGY: 3924500 6454.3825 12143.3104 5048.8929 227.8197 -113767.7006 1244.1597 1.8431 0.0000 35242.8725 -53404.4197 308.7761 -88647.2923 -53217.2944 308.3349 -12304.6654 -198.2963 456312.5347 -2.0185 0.4209 SMD 3924600 -8.10993 -7.05012 -34.1595 -0 -0 101.273 PRESSURE: 3924600 -10872.6 -123.276 572.485 -123.276 -11819.1 174.3 578.332 158.881 -12687.1 GPRESSURE: 3924600 959.43 -65.6811 242.984 -120.805 724.374 142.645 198.211 56.3387 -569.36 PRESSAVG: 3924600 760.117 -82.1782 272.904 -82.1782 310.191 163.296 281.634 154.596 -1065.65 GPRESSAVG: 3924600 754.019 -88.5428 284.763 -89.5057 310.985 162.481 286.878 153.783 -1063.75 ENERGY: 3924600 6252.7620 12240.2098 5061.4969 223.8466 -114027.5563 1587.9317 1.2115 0.0000 35089.1167 -53570.9812 307.4290 -88660.0978 -53382.9359 308.2359 -11792.9276 371.4813 455036.1813 1.5510 0.4168 SMD 3924700 -8.07516 -7.10433 -33.8848 -0 -0 5.48193 PRESSURE: 3924700 -11324.4 -331.223 838.032 -331.223 -12258.2 -298.151 836.033 -305.132 -12928 GPRESSURE: 3924700 853.106 -140.347 585.471 -119.825 114.431 -411.135 655.799 -208.011 -909.676 PRESSAVG: 3924700 632.665 -12.2412 324.117 -12.2412 370.761 40.3664 325.379 28.7962 -1098.09 GPRESSAVG: 3924700 646.51 -7.64323 300.709 -6.26985 369.211 41.851 321.015 26.7571 -1099.36 ENERGY: 3924700 6272.5741 12310.1239 5050.6981 252.0458 -114047.9017 1430.3384 1.4745 0.0000 35153.8802 -53576.7665 307.9964 -88730.6467 -53391.9270 307.1808 -12170.1822 19.2870 455434.6759 -31.5556 -27.8807 SMD 3924800 -7.37009 -7.34667 -33.6209 0 0 -86.5347 PRESSURE: 3924800 -11511.6 62.7106 24.7702 62.7106 -11812.7 159.257 24.0364 149.502 -12918.3 GPRESSURE: 3924800 958.711 35.5814 62.7796 106.597 577.289 142.288 335.33 280.418 -838.843 PRESSAVG: 3924800 774.2 -26.2386 166.565 -26.2386 479.634 10.8599 165.751 3.12078 -1160.83 GPRESSAVG: 3924800 783.033 -35.3851 170.587 -28.6061 479.264 8.34712 171.68 5.27758 -1152.39 ENERGY: 3924800 6363.1161 12183.6922 5068.6554 243.3415 -113736.0988 1299.5510 1.7171 0.0000 35023.6590 -53552.3665 306.8555 -88576.0256 -53365.5461 307.8993 -12080.8783 232.3854 454987.0244 31.0000 36.6353 SMD 3924900 -7.11578 -6.42128 -33.8974 -0 -0 9.16907 PRESSURE: 3924900 -11685.7 35.4028 254.766 35.4028 -12346.7 -206.034 261.763 -214.152 -13310.4 GPRESSURE: 3924900 764.459 -75.6261 180.811 -149.359 254.431 -98.8558 171.869 -88.1288 -1167.06 PRESSAVG: 3924900 687.085 13.4114 201.138 13.4114 345.057 -34.0162 204.449 -42.9719 -1045.37 GPRESSAVG: 3924900 675.634 21.8269 206.363 10.663 340.983 -34.8665 202.086 -42.5617 -1051.96 ENERGY: 3924900 6427.0613 12125.3066 5072.8029 239.1272 -113775.2362 1245.6725 2.1194 0.0000 35154.4136 -53508.7327 308.0011 -88663.1463 -53323.9644 307.9924 -12447.6183 -49.3886 455245.3292 -4.4090 -11.7806 SMD 3925000 -7.54905 -6.11794 -33.8498 0 0 -7.72672 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3925000 -11656.7 276.005 -87.8075 276.005 -12696.6 -218.77 -77.6019 -239.374 -13020 GPRESSURE: 3925000 895.481 77.6476 1.94593 299.733 202.033 0.331697 147.357 -113.166 -936.05 PRESSAVG: 3925000 817.886 44.1724 138.49 44.1724 283.912 -44.9002 149.898 -63.1518 -1077.77 GPRESSAVG: 3925000 815.364 35.9528 140.767 49.8709 285.507 -42.7897 151.764 -72.7176 -1080.1 TIMING: 3925000 CPU: 3688.28, 0.0235014/step Wall: 3688.28, 0.0235014/step, 0.489612 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3925000 6451.3017 12277.2801 5060.5870 267.2306 -113911.7360 1381.3742 3.7794 0.0000 34993.4406 -53476.7424 306.5908 -88470.1830 -53290.2645 307.8640 -12457.7636 53.8212 455537.0922 8.0086 6.9251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING COORDINATES TO DCD FILE AT STEP 3925000 WRITING COORDINATES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART VELOCITIES SMD 3925100 -7.46339 -6.72394 -33.923 -0 -0 17.3646 PRESSURE: 3925100 -11465.8 96.1383 372.467 96.1383 -11968.9 -280.976 381.116 -303.662 -13270.7 GPRESSURE: 3925100 624.584 -2.71573 415.172 -19.3678 529.076 -297.429 636.822 -143.148 -1176.39 PRESSAVG: 3925100 740.767 33.9616 155.342 33.9616 340.962 -47.6259 165.041 -63.7072 -1078.18 GPRESSAVG: 3925100 732.678 31.0796 143.36 39.4236 343.757 -48.3229 172.412 -60.6358 -1081.44 ENERGY: 3925100 6415.2876 12107.4731 5040.5922 229.8728 -114000.3310 1481.5541 4.0316 0.0000 35265.1555 -53456.3640 308.9714 -88721.5195 -53267.3454 307.7624 -12235.1480 -7.5752 455940.5790 1.1817 -1.6670 SMD 3925200 -7.56508 -7.17791 -34.2808 -0 -0 141.326 PRESSURE: 3925200 -10979.3 -212.934 88.7111 -212.934 -12248 -424 96.9975 -441.326 -13149.5 GPRESSURE: 3925200 881.841 -60.0856 273.88 -262.586 204.888 -543.322 315.996 -493.595 -868.386 PRESSAVG: 3925200 822.934 -15.382 165.236 -15.382 310.037 -86.2451 173.994 -104.659 -1105.55 GPRESSAVG: 3925200 823.346 -0.0439539 181.695 -25.848 307.016 -87.1625 159.43 -103.558 -1103.76 ENERGY: 3925200 6462.5487 12099.7295 5059.8553 245.8393 -113594.9813 1085.0999 3.1858 0.0000 35151.1381 -53487.5847 307.9724 -88638.7228 -53308.6786 307.3758 -12125.5851 72.7807 456464.2429 9.1409 8.8661 SMD 3925300 -8.03445 -7.72583 -33.7341 0 0 -48.9332 PRESSURE: 3925300 -11550 26.7783 80.359 26.7783 -12272.5 -240.847 88.9838 -257.981 -13545.2 GPRESSURE: 3925300 627.033 3.6985 365.794 83.7064 182.321 -315.246 217.642 -122.829 -1148.7 PRESSAVG: 3925300 766.912 -83.9683 181.133 -83.9683 274.25 -117.255 190.64 -137.552 -1145.29 GPRESSAVG: 3925300 770.014 -90.1363 184.708 -81.905 274.346 -116.291 197.709 -136.841 -1137.18 ENERGY: 3925300 6381.7812 12173.5137 5117.7405 246.2177 -113861.8497 1251.5688 2.3851 0.0000 35197.4751 -53491.1676 308.3784 -88688.6427 -53301.7279 307.6019 -12455.8908 -113.1153 457067.5731 -34.7097 -30.9388 SMD 3925400 -7.77244 -7.90149 -33.7959 0 0 -27.8398 PRESSURE: 3925400 -11464.3 214.566 216.275 214.566 -12623.8 -466.999 218.778 -482.943 -13142.4 GPRESSURE: 3925400 456.136 129.902 313.44 468.398 -149.503 -227.681 156.746 -255.634 -967.635 PRESSAVG: 3925400 755.377 65.1291 235.939 65.1291 276.96 -101.101 239.88 -119.487 -1072.59 GPRESSAVG: 3925400 757.181 75.2864 229.651 67.5208 273.655 -103.425 242.732 -116.863 -1072.64 ENERGY: 3925400 6388.1967 12261.0656 5097.5809 236.4624 -113768.6317 1229.4758 2.7837 0.0000 34980.5607 -53572.5058 306.4779 -88553.0665 -53386.5013 308.0537 -12410.1703 -220.3337 456533.5393 -13.4185 -13.9336 SMD 3925500 -7.87177 -7.47564 -33.3823 0 0 -171.85 PRESSURE: 3925500 -11345.5 7.55993 210.707 7.55993 -12098.5 -103.891 213.038 -112.698 -13454.4 GPRESSURE: 3925500 658.662 -78.3385 195.848 84.0596 286.92 -87.5948 147.951 25.4977 -1065.47 PRESSAVG: 3925500 746.676 -56.9805 161.107 -56.9805 208.737 -156.67 163.887 -167.097 -989.489 GPRESSAVG: 3925500 744.402 -69.283 160.81 -54.2232 218.084 -151.726 165.737 -166.626 -997.483 ENERGY: 3925500 6308.3232 12147.7000 5122.0945 247.4961 -113821.8882 1316.1250 3.1082 0.0000 35074.4485 -53602.5927 307.3005 -88677.0412 -53415.5652 307.6381 -12299.4425 -39.9633 456287.4791 -11.3588 -11.6655 SMD 3925600 -7.83328 -7.5739 -33.41 0 0 -162.594 PRESSURE: 3925600 -11766.8 239.661 492.721 239.661 -12294.8 152.12 489.903 134.588 -13478.9 GPRESSURE: 3925600 529.918 85.0067 354.066 203.253 179.794 45.1742 296.316 125.139 -1121.98 PRESSAVG: 3925600 843.612 -24.4298 177.113 -24.4298 295.388 -58.6591 176.256 -70.3045 -1110.1 GPRESSAVG: 3925600 839.239 -28.4043 179.93 -32.535 294.351 -54.9664 162.22 -74.1867 -1109.23 ENERGY: 3925600 6449.3849 12315.4739 5082.1044 247.3783 -113972.9781 1426.2610 2.6365 0.0000 34945.4446 -53504.2944 306.1703 -88449.7389 -53326.6567 307.5861 -12513.4888 -137.4221 455609.6349 9.6328 8.1201 SMD 3925700 -7.5133 -7.94275 -33.7422 0 0 -47.5375 PRESSURE: 3925700 -11184.5 -257.394 241.047 -257.394 -12022.6 -92.7906 243.196 -110.4 -13235.2 GPRESSURE: 3925700 860.864 -164.541 50.7857 -230.804 361.542 56.4267 48.3628 -8.70928 -979.195 PRESSAVG: 3925700 732.944 11.9324 156.239 11.9324 218.349 -55.442 157.468 -72.767 -990.815 GPRESSAVG: 3925700 733.783 21.21 145.679 14.0516 207.908 -61.9705 159.454 -63.8889 -986.199 ENERGY: 3925700 6387.1286 12127.4024 5051.2398 236.1833 -113734.7231 1411.6593 2.1101 0.0000 35092.8333 -53426.1662 307.4616 -88518.9995 -53238.9911 308.3352 -12147.4298 81.0701 456929.9212 -13.1740 -14.8360 SMD 3925800 -7.24219 -8.46088 -33.7967 0 0 -28.9212 PRESSURE: 3925800 -11384.1 -22.6841 336.486 -22.6841 -12487.4 -0.10024 335.203 -22.7817 -12723.4 GPRESSURE: 3925800 729.495 46.2824 109.902 29.4125 76.8277 250.632 315.704 359.208 -585.727 PRESSAVG: 3925800 739.261 -145.706 266.482 -145.706 125.749 -11.5843 267.573 -32.7948 -910.805 GPRESSAVG: 3925800 745.567 -141.844 281.767 -140.465 133.554 -5.68137 267.974 -32.6706 -911.862 ENERGY: 3925800 6419.6033 12281.6304 5081.1517 257.0878 -113751.0587 1417.1649 2.4237 0.0000 34887.5051 -53404.4918 305.6626 -88291.9969 -53219.5436 307.7205 -12198.2536 73.5319 456475.9984 -15.2653 -10.9138 SMD 3925900 -7.44647 -8.39392 -33.9734 -0 -0 32.0913 PRESSURE: 3925900 -11702.9 -148.73 317.181 -148.73 -12070.7 -167.286 322.256 -195.49 -12806.2 GPRESSURE: 3925900 642.717 -133.921 73.7289 -105.273 78.6276 110.934 236.948 -13.7367 -1017.45 PRESSAVG: 3925900 767.974 -54.1374 191.969 -54.1374 173.516 24.7119 192.131 -0.852861 -977.089 GPRESSAVG: 3925900 774.026 -53.1439 181.214 -58.5314 178.554 33.0008 194.671 6.51951 -988.757 ENERGY: 3925900 6364.3851 12317.2780 5015.1583 220.7759 -113691.3602 1204.5730 3.2811 0.0000 35144.3001 -53421.6085 307.9125 -88565.9086 -53234.6722 308.1481 -12193.2773 -98.7021 456776.6412 -11.8663 -12.0592 SMD 3926000 -6.91529 -8.42376 -34.0569 -0 -0 60.746 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3926000 -11358.4 -129.785 124.437 -129.785 -12601.2 -112.599 131.012 -146.137 -13272 GPRESSURE: 3926000 729.089 -64.963 117.154 -324.239 -174.154 225.395 174.786 119.721 -1237 PRESSAVG: 3926000 769.01 -28.139 166.469 -28.139 278.001 90.8094 171.752 57.9471 -1003.13 GPRESSAVG: 3926000 762.11 -41.3295 165.266 -27.7626 264.834 69.9251 182.191 47.4981 -984.287 TIMING: 3926000 CPU: 3711.81, 0.0235343/step Wall: 3711.81, 0.0235343/step, 0.483761 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3926000 6532.2090 12200.3795 5043.8985 223.9146 -113564.5805 1087.4185 3.4980 0.0000 35083.3519 -53389.9103 307.3785 -88473.2622 -53211.8487 308.3474 -12410.5224 -227.3554 457026.8687 14.6264 14.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3926000 WRITING COORDINATES TO DCD FILE AT STEP 3926000 WRITING COORDINATES TO RESTART FILE AT STEP 3926000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3926000 FINISHED WRITING RESTART VELOCITIES SMD 3926100 -6.90681 -8.40113 -34.12 -0 -0 82.3442 PRESSURE: 3926100 -11477.5 -179.152 246.189 -179.152 -12436.2 -218.344 256.522 -237.373 -13647.8 GPRESSURE: 3926100 699.616 -208.584 101.457 -228.469 17.702 67.9516 154.535 62.2005 -1573.37 PRESSAVG: 3926100 833.822 -53.021 165.557 -53.021 281.375 63.2972 173.723 38.7721 -1013.2 GPRESSAVG: 3926100 841.824 -41.8977 175.596 -47.2389 280.949 59.6514 160.099 37.9212 -1022.22 ENERGY: 3926100 6376.9642 12305.5112 5064.5686 251.3564 -113656.8587 1208.4712 3.0541 0.0000 35089.7154 -53357.2176 307.4343 -88446.9330 -53170.3585 308.6740 -12520.5095 -285.3517 457253.0185 33.9979 33.5161 SMD 3926200 -6.83095 -8.80182 -34.0488 -0 -0 57.2346 PRESSURE: 3926200 -11383 -287.893 153.22 -287.893 -11627.8 -8.96053 171.58 -24.8677 -13214 GPRESSURE: 3926200 955.935 -278.793 214.014 -140.124 613.997 95.7709 18.2214 -7.61002 -1124.99 PRESSAVG: 3926200 796.357 -58.6489 55.6177 -58.6489 227.484 14.8438 70.2036 -1.90889 -1176.48 GPRESSAVG: 3926200 793.987 -57.195 45.163 -59.5312 233.148 30.1388 72.5085 -6.60579 -1174.78 ENERGY: 3926200 6390.2684 12316.2612 5085.7105 254.3093 -113629.1190 1211.3110 4.3674 0.0000 34955.6265 -53411.2647 306.2595 -88366.8912 -53227.4911 307.8814 -12074.9387 148.3124 456042.7972 -50.8788 -49.2137 SMD 3926300 -7.20223 -8.50247 -33.7604 0 0 -43.2785 PRESSURE: 3926300 -10813.3 -179.312 118.778 -179.312 -12097.2 -56.3653 130.53 -79.5189 -13587 GPRESSURE: 3926300 1131.82 -187.312 186.524 -22.3744 340.964 -95.8667 83.9595 -220.468 -1115.17 PRESSAVG: 3926300 842.03 -97.8543 155.743 -97.8543 393.371 -0.0774004 173.708 -20.2648 -1167.45 GPRESSAVG: 3926300 836.107 -93.6233 161.287 -97.6613 384.545 -7.15066 178.045 -28.8324 -1163.43 ENERGY: 3926300 6315.7505 12219.3195 4978.9401 244.4220 -113781.0654 1331.4299 4.0517 0.0000 35294.7420 -53392.4095 309.2306 -88687.1515 -53198.7731 308.4460 -12165.8624 119.2057 455703.1897 22.6516 19.0728 SMD 3926400 -7.84424 -8.6079 -33.7215 0 0 -57.1366 PRESSURE: 3926400 -11706.5 -181.012 168.973 -181.012 -12657.4 471.159 175.856 449.049 -13015.2 GPRESSURE: 3926400 476.645 -15.5622 58.1618 -210.284 -90.2111 337.429 383.352 340.813 -1033.85 PRESSAVG: 3926400 813.349 -66.1461 188.892 -66.1461 270.442 -0.35922 195.416 -23.7805 -1070.07 GPRESSAVG: 3926400 817.64 -70.5591 184.143 -66.326 281.457 -2.04805 192.912 -14.0634 -1073.97 ENERGY: 3926400 6350.7986 12258.7349 5047.1438 254.9385 -113487.7110 1161.7096 4.1707 0.0000 35048.3560 -53361.8589 307.0719 -88410.2149 -53175.3778 308.8174 -12459.7093 -215.8041 456179.9729 4.5736 8.3761 SMD 3926500 -8.48241 -8.94968 -33.4789 0 0 -141.785 PRESSURE: 3926500 -11450.5 -224.587 275.454 -224.587 -12327.8 272.887 286.81 260.824 -12906.1 GPRESSURE: 3926500 608.232 93.1435 11.5079 -48.1827 322.66 214.071 113.48 66.3353 -760.918 PRESSAVG: 3926500 722.457 -1.64708 199.065 -1.64708 293.764 -0.401773 208.995 -18.2533 -1009.67 GPRESSAVG: 3926500 712.288 -8.31711 202.841 1.96865 296.598 7.99443 221.062 -9.77679 -1005.5 ENERGY: 3926500 6422.6381 12195.9126 5038.5467 240.0600 -113532.5037 1160.5366 3.6374 0.0000 35133.0685 -53338.1036 307.8141 -88471.1722 -53150.6257 308.0071 -12228.1265 56.6579 455392.7603 2.1824 1.1300 SMD 3926600 -7.82348 -8.71005 -33.3351 0 0 -192.085 PRESSURE: 3926600 -11352.2 -69.4634 409.069 -69.4634 -11730.8 -215.304 416.893 -238.693 -13243.2 GPRESSURE: 3926600 1030.13 58.6215 278.639 38.5891 817.923 -56.9082 267.607 -225.193 -899.808 PRESSAVG: 3926600 768.615 51.9182 283.241 51.9182 366.641 -47.9146 292.908 -66.0986 -1062.23 GPRESSAVG: 3926600 768.165 50.8554 284.035 43.0842 365.752 -48.076 272.503 -66.7068 -1065.05 ENERGY: 3926600 6461.1813 12040.2941 5088.6131 243.5278 -113899.2265 1421.8705 3.9900 0.0000 35331.7971 -53307.9526 309.5552 -88639.7497 -53122.6692 308.8322 -12108.7375 316.0807 453840.6138 24.3421 22.9547 SMD 3926700 -7.61276 -8.70348 -33.3941 0 0 -171.922 PRESSURE: 3926700 -11386 19.7332 2.92281 19.7332 -11615.6 11.7332 12.6197 -9.55657 -12834.1 GPRESSURE: 3926700 947.443 -69.8425 187.258 -124.955 792.071 69.4776 209.284 91.9464 -896.7 PRESSAVG: 3926700 598.922 -15.2836 242.81 -15.2836 436.973 80.1425 251.087 58.7074 -1103.9 GPRESSAVG: 3926700 606.047 -13.6448 238.897 -8.93037 435.919 76.9597 267.83 64.7015 -1107.99 ENERGY: 3926700 6343.7871 12161.6761 5026.3066 259.2425 -113487.8364 1181.0770 2.6839 0.0000 35236.7044 -53276.3588 308.7221 -88513.0631 -53083.7767 309.0843 -11945.2474 280.9380 454800.4953 -22.6677 -22.0095 SMD 3926800 -7.38501 -8.35811 -33.3674 0 0 -181.536 PRESSURE: 3926800 -11527.7 233.307 106.845 233.307 -12475.7 190.537 119.636 177.997 -13697.3 GPRESSURE: 3926800 546.505 -164.292 147.911 -67.8197 -287.76 -0.643668 150.022 48.4863 -1456.47 PRESSAVG: 3926800 727.633 -33.4977 136.55 -33.4977 417.658 97.696 146.245 80.6871 -1122.89 GPRESSAVG: 3926800 724.219 -35.4365 138.338 -42.4223 408.013 98.5918 153.179 69.6782 -1117.32 ENERGY: 3926800 6480.6543 12148.2743 5128.9756 251.2388 -113625.8379 1289.5900 3.1150 0.0000 35088.9279 -53235.0621 307.4274 -88323.9900 -53055.9464 308.1892 -12566.9082 -399.2419 455916.9265 7.4654 4.9719 SMD 3926900 -7.50011 -7.77814 -33.4347 0 0 -158.524 PRESSURE: 3926900 -11479.3 229.874 47.8374 229.874 -12549.7 87.2009 63.6888 60.4029 -13911.4 GPRESSURE: 3926900 566.565 -57.0229 224.564 91.615 -373.033 -91.0819 88.2121 10.7496 -1280.61 PRESSAVG: 3926900 738.941 -103.468 160.831 -103.468 263.025 182.873 176.68 161.998 -991.095 GPRESSAVG: 3926900 743.734 -91.531 160.591 -95.861 267.771 178.691 170.884 169.441 -995.341 ENERGY: 3926900 6460.0160 12219.3515 5078.3705 242.6018 -113546.9815 1170.7272 3.8202 0.0000 35046.3858 -53325.7086 307.0546 -88372.0944 -53138.3352 308.8768 -12646.8089 -362.3606 455795.2496 3.6233 5.3880 SMD 3927000 -7.48676 -7.192 -33.921 -0 -0 10.0854 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3927000 -10793.9 -120.858 40.7575 -120.858 -11704.4 241.071 51.1504 219.889 -13291.2 GPRESSURE: 3927000 977.253 -49.6763 97.7231 27.3489 514.755 200.425 127.87 68.1099 -737.325 PRESSAVG: 3927000 871.262 114.848 144.564 114.848 350.727 164.106 158.254 143.896 -1258.94 GPRESSAVG: 3927000 864.275 116.428 137.26 113.932 352.584 162.772 156.394 145.839 -1248.74 TIMING: 3927000 CPU: 3735.48, 0.0236665/step Wall: 3735.48, 0.0236665/step, 0.479903 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3927000 6400.0016 12145.8326 5082.1678 237.8648 -113722.9222 1398.6491 2.7900 0.0000 35129.3285 -53326.2877 307.7813 -88455.6162 -53140.4286 308.9636 -11929.8367 251.5611 454996.6791 -12.3153 -10.6280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3927000 WRITING COORDINATES TO DCD FILE AT STEP 3927000 WRITING COORDINATES TO RESTART FILE AT STEP 3927000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3927000 FINISHED WRITING RESTART VELOCITIES SMD 3927100 -7.56308 -7.62415 -34.1207 -0 -0 79.0973 PRESSURE: 3927100 -11990.2 44.6703 -87.0496 44.6703 -11912.3 241.126 -77.3326 219.204 -13414.8 GPRESSURE: 3927100 53.3663 53.3411 111.453 48.2815 195.433 21.4757 128.943 100.102 -1196.27 PRESSAVG: 3927100 794.062 110.422 95.069 110.422 405.878 -21.3086 104.278 -45.9024 -1161.42 GPRESSAVG: 3927100 793.077 105.521 104.701 106.058 400.649 -17.425 95.0413 -51.1636 -1158.9 ENERGY: 3927100 6382.9464 12286.9693 5069.3631 230.7770 -113467.8778 1044.5408 2.0752 0.0000 35129.6833 -53321.5228 307.7844 -88451.2060 -53141.9871 308.7478 -12439.1006 -315.8250 455090.8758 12.8389 11.6071 SMD 3927200 -7.70887 -7.95192 -33.7982 0 0 -33.2897 PRESSURE: 3927200 -11655.3 176.103 -27.317 176.103 -12078.4 -21.9288 -23.9829 -38.4362 -12995.9 GPRESSURE: 3927200 754.692 107.628 10.7202 136.421 402.822 -60.8354 105.291 26.1695 -688.368 PRESSAVG: 3927200 662.579 137.059 132.989 137.059 350.623 51.6051 140.598 34.751 -1029.09 GPRESSAVG: 3927200 672.691 125.578 132.797 134.978 358.385 49.4317 137.631 41.4552 -1036.31 ENERGY: 3927200 6485.8347 12167.0556 5004.0665 227.2785 -113545.5860 1240.0766 3.3587 0.0000 35207.2899 -53210.6256 308.4644 -88417.9154 -53022.9374 309.1143 -12243.2014 156.3818 454298.5187 -5.2964 -1.7440 SMD 3927300 -7.57764 -8.09921 -33.5667 0 0 -114.061 PRESSURE: 3927300 -11374.6 29.24 33.3709 29.24 -12193.9 203.822 35.506 183.081 -13807.7 GPRESSURE: 3927300 718.806 90.8738 -3.27817 -39.7497 30.274 349.5 -17.5999 146.837 -1490.46 PRESSAVG: 3927300 766.822 113.918 163.309 113.918 344.497 85.8946 166.938 70.1943 -1159.96 GPRESSAVG: 3927300 767.254 117.094 151.603 118.402 343.787 90.329 169.276 63.8934 -1163.13 ENERGY: 3927300 6464.5267 12308.9730 5081.9141 245.6799 -113569.9735 1153.4533 2.5629 0.0000 35059.6862 -53253.1775 307.1712 -88312.8637 -53066.7567 309.3085 -12458.6989 -247.1281 455082.6205 -16.2123 -17.3624 SMD 3927400 -7.29288 -8.21521 -33.8492 0 0 -16.2494 PRESSURE: 3927400 -11861.6 269.815 281.115 269.815 -12290.1 -280.68 279.455 -301.132 -13976.6 GPRESSURE: 3927400 297.611 233.808 107.606 210.802 -83.6072 -126.725 8.78294 -86.8729 -1784.96 PRESSAVG: 3927400 937.951 50.1777 83.3852 50.1777 362.831 63.9946 84.6769 41.5805 -1232.8 GPRESSAVG: 3927400 939.739 51.3591 94.5092 60.9639 352.393 68.1569 84.8665 38.8584 -1238.81 ENERGY: 3927400 6479.4152 12260.4477 5045.8176 243.7711 -113522.4054 1108.1602 2.5592 0.0000 35181.9642 -53200.2703 308.2425 -88382.2345 -53011.7816 308.7674 -12709.4318 -523.6533 455450.5500 22.6609 17.7738 SMD 3927500 -7.48969 -8.35988 -34.0565 -0 -0 55.4224 PRESSURE: 3927500 -11221.9 282.137 285.78 282.137 -11973.7 117.096 289.817 101.587 -13453.6 GPRESSURE: 3927500 960.153 260.103 162.533 226.706 452.117 178.886 171.596 182.553 -1140.84 PRESSAVG: 3927500 843.868 64.6695 151.861 64.6695 265.186 61.6168 153.413 44.6922 -1169.86 GPRESSAVG: 3927500 842.878 75.0163 145.556 58.2599 271.857 57.3532 159.094 43.3622 -1164.46 ENERGY: 3927500 6483.1957 12205.9230 5000.6950 236.8331 -113630.5159 1284.0671 3.4765 0.0000 35189.7216 -53226.6038 308.3105 -88416.3255 -53035.0461 308.8501 -12216.4005 90.4763 455089.7219 -20.2694 -16.5768 SMD 3927600 -7.48117 -8.55715 -34.1105 -0 -0 73.8058 PRESSURE: 3927600 -11682.8 238.269 211.502 238.269 -11862.9 -298.482 209 -314.226 -13499.1 GPRESSURE: 3927600 545.881 56.6181 135.167 157.944 353.103 4.03562 144.815 138.608 -1195.31 PRESSAVG: 3927600 792.556 -42.0264 167.7 -42.0264 329.071 47.2887 167.177 30.5015 -1145.71 GPRESSAVG: 3927600 788.924 -47.4287 175.181 -44.4285 330.712 42.8107 155.435 30.2734 -1143.79 ENERGY: 3927600 6415.4385 12217.3689 5049.8412 248.5687 -113426.8257 1009.0026 2.5578 0.0000 35244.3285 -53239.7194 308.7889 -88484.0479 -53051.3936 309.1086 -12348.2871 -98.7771 455077.8178 -8.0261 -8.0506 SMD 3927700 -7.83721 -8.30039 -34.3077 -0 -0 141.975 PRESSURE: 3927700 -12051.5 10.5793 293.428 10.5793 -11636.7 -133.766 295.334 -139.251 -13092.4 GPRESSURE: 3927700 198.205 33.0371 124.502 148.886 340.778 17.4381 223.238 -34.346 -1042.78 PRESSAVG: 3927700 808.566 25.9585 72.954 25.9585 367.639 -4.53852 73.0808 -15.0007 -1159.47 GPRESSAVG: 3927700 806.013 23.5434 61.7167 28.3849 369.98 1.09621 77.2361 -11.5735 -1160.4 ENERGY: 3927700 6477.7026 12205.0225 5033.7354 262.5336 -113602.0438 1134.6361 2.0636 0.0000 35188.0832 -53298.2668 308.2961 -88486.3501 -53111.7151 308.5105 -12260.1831 -167.9324 455200.0831 5.5776 5.1986 SMD 3927800 -7.89308 -7.85228 -33.8464 0 0 -18.6176 PRESSURE: 3927800 -10942.4 -467.427 -471.287 -467.427 -11727.4 421.384 -467.396 412.243 -13067.8 GPRESSURE: 3927800 1222.02 -207.455 -405.572 -216.01 497.836 297.892 -364.617 220.183 -788.787 PRESSAVG: 3927800 764.689 126.438 -105.71 126.438 390.545 39.0916 -101.619 29.7559 -1199.87 GPRESSAVG: 3927800 763.443 128.633 -91.8981 130.359 390.538 40.1151 -100.561 29.9351 -1198.21 ENERGY: 3927800 6515.0555 12263.3691 5080.1700 242.9535 -113502.9032 1114.1800 1.9801 0.0000 35111.4829 -53173.7122 307.6250 -88285.1951 -52995.6420 308.6711 -11912.5323 310.3555 455091.1447 -14.8792 -14.7443 SMD 3927900 -7.97488 -8.11943 -33.3889 0 0 -177.89 PRESSURE: 3927900 -11435.1 28.8789 -263.478 28.8789 -12102.5 -109.899 -260.589 -121.878 -13167.1 GPRESSURE: 3927900 714.014 60.5623 -215.755 -151.161 125.377 -119.835 -332.604 -61.0632 -1224.05 PRESSAVG: 3927900 794.945 -29.0454 -20.5353 -29.0454 400.793 72.0032 -17.1938 64.0664 -1158.72 GPRESSAVG: 3927900 810.283 -27.8947 -25.5501 -27.5266 392.058 71.0425 -17.1663 57.4509 -1158.51 ENERGY: 3927900 6489.9231 12215.1993 5114.8845 245.6718 -113394.9977 1114.1944 3.1797 0.0000 35084.7934 -53127.1515 307.3911 -88211.9449 -52944.5012 308.8316 -12234.9077 -128.2183 455803.9394 12.3396 14.6091 SMD 3928000 -7.66757 -7.89274 -33.9371 -0 -0 12.1901 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3928000 -11278.3 -274.217 151.152 -274.217 -11913.2 -638.014 157.763 -653.736 -12880.4 GPRESSURE: 3928000 803.988 -75.8984 54.1422 -108.605 598.873 -401.833 169.056 -166.197 -807.255 PRESSAVG: 3928000 785.915 -49.7462 36.9115 -49.7462 220.634 20.4151 43.1313 3.30958 -987.85 GPRESSAVG: 3928000 782.203 -46.2775 39.1549 -62.4435 216.47 18.0441 44.1611 5.11919 -985.823 TIMING: 3928000 CPU: 3759.06, 0.0235867/step Wall: 3759.06, 0.0235867/step, 0.471734 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3928000 6375.7491 12292.9907 5010.4467 246.7400 -113455.9600 1036.2682 3.2271 0.0000 35365.9933 -53124.5448 309.8548 -88490.5381 -52945.3436 309.8724 -12023.9599 198.5352 455571.3127 6.2334 4.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3928000 WRITING COORDINATES TO DCD FILE AT STEP 3928000 WRITING COORDINATES TO RESTART FILE AT STEP 3928000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3928000 FINISHED WRITING RESTART VELOCITIES SMD 3928100 -7.57877 -7.88219 -34.3658 -0 -0 160.788 PRESSURE: 3928100 -11250.1 -430.946 286.182 -430.946 -12466.1 97.0094 291.566 77.5276 -12910.1 GPRESSURE: 3928100 832.665 -93.1275 144.386 -102.8 185.534 209.122 114.057 158.371 -918.902 PRESSAVG: 3928100 799.752 1.1427 85.764 1.1427 170.504 23.2228 91.423 5.14885 -975.54 GPRESSAVG: 3928100 794.472 -7.83467 90.1565 12.0203 179.175 26.3359 77.3853 6.80774 -980.057 ENERGY: 3928100 6467.0805 12219.9556 5061.2789 246.3121 -113504.4921 1247.9311 2.5664 0.0000 35247.7261 -53011.6414 308.8187 -88259.3674 -52826.3176 309.9547 -12208.7634 33.0992 455700.8010 -1.7613 -2.1365 SMD 3928200 -7.7696 -8.3734 -33.9805 -0 -0 26.5915 PRESSURE: 3928200 -11454.2 -385.415 2.60472 -385.415 -12175 -182.377 12.9701 -203.282 -12768.4 GPRESSURE: 3928200 712.092 -72.5382 -55.3438 -82.3159 -107.748 -111.484 159.927 -146.547 -904.516 PRESSAVG: 3928200 791.639 -154.192 57.7967 -154.192 169.41 147.698 65.5601 129.399 -982.671 GPRESSAVG: 3928200 784.222 -158.195 50.4931 -158.393 170.762 142.463 75.8572 131.455 -981.763 ENERGY: 3928200 6402.8511 12306.3599 5127.2805 251.8190 -113416.6384 1130.8118 2.6137 0.0000 35167.6701 -53027.2324 308.1173 -88194.9025 -52841.5865 309.0890 -12132.5562 -100.0576 456966.9521 -7.2074 -8.9261 LDB: ============= START OF LOAD BALANCING ============== 3771.99 LDB: ============== END OF LOAD BALANCING =============== 3771.99 SMD 3928300 -8.43795 -9.30491 -33.9497 -0 -0 15.5127 PRESSURE: 3928300 -11668.5 -381.724 -49.0336 -381.724 -12012.8 188.86 -35.55 165.457 -13087.5 GPRESSURE: 3928300 608.779 -12.2909 -14.5659 -329.544 232.692 162.744 33.8992 17.5653 -1029.6 PRESSAVG: 3928300 713.183 -112.301 37.4018 -112.301 202.383 51.9028 48.6727 30.0431 -881.468 GPRESSAVG: 3928300 719.537 -98.6637 36.2937 -107.625 201.398 49.4138 53.0544 43.4981 -877.654 ENERGY: 3928300 6391.8683 12228.1753 5084.7992 256.8628 -113814.2444 1421.6490 3.3029 0.0000 35385.8434 -53041.7435 310.0288 -88427.5869 -52851.7952 308.9695 -12256.3046 -62.7099 456276.1453 11.3662 14.4270 LDB: ============= START OF LOAD BALANCING ============== 3774.36 LDB: TIME 3774.36 LOAD: AVG 1.6203 MAX 1.68378 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33037 LDB: TIME 3774.36 LOAD: AVG 1.6203 MAX 1.68378 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33037 LDB: ============== END OF LOAD BALANCING =============== 3774.37 SMD 3928400 -8.88853 -9.01736 -33.0976 0 0 -280.843 PRESSURE: 3928400 -11493.7 -149.683 155.035 -149.683 -11817.9 180.591 172.878 167.071 -12977.2 GPRESSURE: 3928400 857.784 -199.257 313.214 -61.5794 453.841 -59.6842 136.98 65.9039 -939.199 PRESSAVG: 3928400 757.033 -66.5684 110.499 -66.5684 184.082 134.018 126.65 117.296 -971.148 GPRESSAVG: 3928400 762.918 -71.216 108.341 -68.1636 190.484 132.689 130.113 107.799 -976.975 ENERGY: 3928400 6434.0559 12393.3372 4984.1663 240.2366 -113590.9565 1311.9618 3.5702 0.0000 35132.0040 -53091.6244 307.8048 -88223.6284 -52913.4812 309.6433 -12096.2737 124.1418 455766.4789 -10.0111 -7.8576 SMD 3928500 -9.11516 -9.40977 -33.3136 0 0 -206.141 PRESSURE: 3928500 -11769.9 -140.222 -141.464 -140.222 -11891.3 -41.1317 -123.859 -54.9569 -13403 GPRESSURE: 3928500 607.412 -77.9406 -91.1996 -122.558 284.416 4.22049 -168.052 -4.73254 -1319.95 PRESSAVG: 3928500 637.053 -25.8208 90.8502 -25.8208 319.093 77.941 110.17 66.3264 -988.713 GPRESSAVG: 3928500 637.777 -27.1121 93.4138 -24.0296 324.066 84.8381 109.985 63.1686 -982.02 ENERGY: 3928500 6519.2811 12247.4152 5040.1957 241.6853 -113706.1476 1429.8154 2.9796 0.0000 35204.6945 -53020.0810 308.4416 -88224.7754 -52841.8119 309.3352 -12354.7185 -142.7059 455142.6204 -10.8555 -6.7260 SMD 3928600 -8.91362 -9.86196 -34.0947 -0 -0 64.8659 PRESSURE: 3928600 -11623.6 169.829 -97.0572 169.829 -12368.2 31.2344 -86.1095 17.72 -13361.5 GPRESSURE: 3928600 765.189 212.822 -11.9296 57.4412 -160.889 -15.0968 -4.48485 15.2815 -1368.32 PRESSAVG: 3928600 733.413 2.22522 120.104 2.22522 349.63 75.3868 134.883 62.5986 -1057.39 GPRESSAVG: 3928600 731.695 8.22338 124.648 -11.338 342.502 68.3 117.174 52.268 -1062.9 ENERGY: 3928600 6330.7061 12289.2266 5095.1115 246.8027 -113154.0816 1066.2394 1.8151 0.0000 35109.5802 -53014.6000 307.6083 -88124.1802 -52826.2965 309.6575 -12451.0833 -254.6744 455618.7869 8.5520 3.7660 SMD 3928700 -8.63896 -9.51451 -34.0923 -0 -0 63.6699 PRESSURE: 3928700 -11684.5 232.537 353.862 232.537 -12802.9 244.606 357.238 240.7 -13014.4 GPRESSURE: 3928700 742.1 169.067 158.576 108.523 -77.9264 319.105 67.0512 231.797 -1080.81 PRESSAVG: 3928700 774.688 34.2608 74.7007 34.2608 251.566 45.1807 78.8306 38.3764 -945.17 GPRESSAVG: 3928700 773.944 20.897 69.5268 42.0844 258.651 59.8464 84.138 54.5596 -948.221 ENERGY: 3928700 6379.8923 12404.2482 5078.3302 238.3763 -113388.4231 985.0447 0.7972 0.0000 35281.2706 -53020.4636 309.1126 -88301.7343 -52837.0658 309.3898 -12500.6010 -138.8788 455243.4473 27.0282 28.1247 SMD 3928800 -8.4778 -9.72564 -34.0814 -0 -0 59.5421 PRESSURE: 3928800 -11120.3 -244.995 211.947 -244.995 -11911.4 194.095 211.319 181.985 -12359 GPRESSURE: 3928800 1427.76 -146.615 -2.18482 -82.5055 599.476 196.217 41.8869 119.072 -270.771 PRESSAVG: 3928800 633.724 67.9602 54.5811 67.9602 284.518 59.5222 55.2445 52.7992 -893.935 GPRESSAVG: 3928800 627.744 81.489 54.6438 65.8846 280.72 54.5444 57.6288 46.5317 -897.993 ENERGY: 3928800 6281.8185 12251.5870 5060.7309 247.1597 -113679.5627 1448.2419 0.8827 0.0000 35342.4145 -53046.7276 309.6483 -88389.1421 -52861.4159 309.6133 -11796.8756 585.4898 454342.1422 8.1022 3.4905 SMD 3928900 -8.46273 -9.73231 -33.4215 0 0 -170.056 PRESSURE: 3928900 -12407.9 -30.608 109.394 -30.608 -12897.7 -116.861 114.819 -129.65 -13777.6 GPRESSURE: 3928900 -76.7553 11.6636 -44.6544 -95.1188 -403.15 55.0427 129.832 -14.0366 -1355.24 PRESSAVG: 3928900 726.394 -22.4249 40.5111 -22.4249 300.611 49.5895 43.7172 37.6525 -1062.15 GPRESSAVG: 3928900 725.915 -25.3392 39.3946 -21.1529 288.448 54.9894 39.041 28.8407 -1052.67 ENERGY: 3928900 6434.8949 12178.2306 5108.2480 232.3300 -113565.2585 1054.2791 1.4627 0.0000 35383.5799 -53172.2333 310.0089 -88555.8132 -52981.4725 309.3512 -13027.7628 -611.7151 454749.9715 -11.7147 -12.7696 SMD 3929000 -8.30241 -9.77851 -32.8551 0 0 -367.16 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3929000 -11497.8 37.2194 146.122 37.2194 -11840.4 93.2986 159.026 81.0425 -12632.8 GPRESSURE: 3929000 485.014 256.837 131.983 44.7011 425.501 181.487 366.509 217.273 -624.458 PRESSAVG: 3929000 665.204 40.6517 67.5518 40.6517 341.257 35.4795 76.9507 23.4904 -935.463 GPRESSAVG: 3929000 670.405 47.127 69.3028 28.4256 343.222 22.1811 84.5245 41.2398 -936.039 TIMING: 3929000 CPU: 3782.64, 0.0235766/step Wall: 3782.64, 0.0235766/step, 0.464983 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3929000 6483.4422 12196.8720 5082.8011 244.2768 -113752.8574 1354.4890 2.2921 0.0000 35211.6368 -53177.0472 308.5025 -88388.6841 -52990.6150 309.5564 -11990.3367 95.3525 453903.8198 23.6663 25.8628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3929000 WRITING COORDINATES TO DCD FILE AT STEP 3929000 WRITING COORDINATES TO RESTART FILE AT STEP 3929000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3929000 FINISHED WRITING RESTART VELOCITIES SMD 3929100 -8.15921 -9.33769 -33.3124 0 0 -208.651 PRESSURE: 3929100 -11616.7 -144.898 114.359 -144.898 -11948 152.451 123.844 145.895 -13325.9 GPRESSURE: 3929100 448.909 -151.7 144.946 -236.255 -34.0526 166.804 167.262 46.974 -1491.23 PRESSAVG: 3929100 620.383 58.9206 90.0926 58.9207 299.99 -30.5093 101.861 -41.4995 -974.753 GPRESSAVG: 3929100 622.747 45.9444 88.9037 71.4246 307.285 -28.7054 98.2563 -49.6343 -983.271 ENERGY: 3929100 6384.3657 12202.0919 5108.1852 242.3454 -113501.3106 1156.6202 2.4392 0.0000 35147.9037 -53257.3593 307.9441 -88405.2630 -53065.1294 309.4922 -12296.8901 -358.7909 454901.4429 -18.1266 -17.7465 SMD 3929200 -8.74648 -9.14328 -33.3308 0 0 -202.613 PRESSURE: 3929200 -11618.6 327.94 465.503 327.94 -11558.2 -20.2572 474.827 -33.2645 -12933.2 GPRESSURE: 3929200 580.704 218.732 247.173 172.163 653.52 62.3914 282.486 -0.259531 -880.997 PRESSAVG: 3929200 739.604 66.2272 150.142 66.2272 243.874 51.1757 157.909 39.9585 -1024.04 GPRESSAVG: 3929200 741.013 66.8254 156.922 64.4751 246.855 47.9159 156.447 39.6802 -1015.13 ENERGY: 3929200 6432.1867 12197.4870 5104.9724 236.8600 -113788.0955 1246.9611 2.9596 0.0000 35357.1287 -53209.5398 309.7772 -88566.6685 -53019.6794 309.0823 -12036.6844 117.7424 454719.3453 -13.5191 -9.0878 SMD 3929300 -8.79181 -9.09144 -33.5838 0 0 -115.058 PRESSURE: 3929300 -11442.9 -47.1405 342.837 -47.1405 -12156.3 -85.7855 347.131 -97.5919 -12938.6 GPRESSURE: 3929300 623.559 -118.008 210.087 -143.74 -108.575 5.25585 421.171 -8.45362 -1068.38 PRESSAVG: 3929300 848.736 103.002 232.728 103.002 216.296 60.9783 240.79 45.5246 -1048.64 GPRESSAVG: 3929300 848.975 116.872 219.8 111.269 218.013 60.448 250.2 45.0117 -1043.45 ENERGY: 3929300 6430.1353 12280.9891 5045.8569 248.1425 -113535.3630 1111.6727 2.8267 0.0000 35194.9673 -53220.7724 308.3564 -88415.7397 -53041.2364 309.2977 -12179.2823 -184.4644 455077.9985 5.4649 7.8464 SMD 3929400 -8.77434 -9.66681 -33.9789 -0 -0 21.8355 PRESSURE: 3929400 -10942.1 5.20706 85.2436 5.20706 -12288.3 -161.478 90.0276 -172.109 -13267.9 GPRESSURE: 3929400 1047.58 -19.8573 -20.2665 -57.1201 258.031 45.9826 -76.8303 -19.1255 -1091.37 PRESSAVG: 3929400 665.331 133.621 161.757 133.621 283.576 -34.7664 164.861 -43.4814 -1006.83 GPRESSAVG: 3929400 660.343 123.202 165.335 135.619 284.276 -22.4366 168.432 -54.0218 -1012.9 ENERGY: 3929400 6452.7154 12221.7972 5075.7258 243.9697 -113527.6123 1003.7071 2.3794 0.0000 35332.0394 -53195.2784 309.5574 -88527.3178 -53006.3427 308.7914 -12166.0964 71.4132 455124.9590 -19.3081 -22.7597 SMD 3929500 -8.59815 -9.40185 -34.2842 -0 -0 127.569 PRESSURE: 3929500 -11223 -122.064 270.498 -122.064 -11937.5 177.624 280.947 163.724 -13297.9 GPRESSURE: 3929500 1154.42 -107.217 148.542 -29.6284 404.713 205.076 293.407 335.657 -702.017 PRESSAVG: 3929500 976.382 104.21 179.762 104.21 181.665 44.6152 187.873 33.8325 -1102.07 GPRESSAVG: 3929500 973.335 104.192 188.19 101.757 184.419 36.3787 181.634 46.3529 -1089.83 ENERGY: 3929500 6525.1623 12297.3898 5091.4130 242.5611 -113760.8947 1266.2824 3.4629 0.0000 35104.0262 -53230.5971 307.5596 -88334.6233 -53046.7225 308.8764 -12152.7726 285.7039 454988.9664 18.6589 22.6428 SMD 3929600 -8.74271 -8.96535 -34.2786 -0 -0 125.268 PRESSURE: 3929600 -11331.7 206.143 -63.2364 206.143 -12051 115.52 -47.0921 100.151 -13524.4 GPRESSURE: 3929600 813.944 88.9329 -17.6394 227.739 117.557 78.6906 40.0463 -80.4233 -1190.63 PRESSAVG: 3929600 905.326 37.9291 257.903 37.9291 279.776 63.552 269.693 46.0628 -1116.89 GPRESSAVG: 3929600 906.025 36.0037 253.476 26.9864 264.551 62.7332 263.887 47.5167 -1119.44 ENERGY: 3929600 6576.6080 12292.1266 5051.8161 269.9036 -113844.4727 1354.0715 3.5000 0.0000 35131.3918 -53165.0551 307.7994 -88296.4469 -52988.4516 308.7219 -12302.3435 -86.3763 455799.6574 22.7359 17.0451 SMD 3929700 -8.84988 -9.20066 -33.3898 0 0 -183.84 PRESSURE: 3929700 -11369.5 178.167 -156.087 178.167 -11954.9 -165.561 -139.275 -165.419 -13185.9 GPRESSURE: 3929700 883.457 375.369 -116.626 360.977 496.346 -69.1928 -138.91 157.38 -881.116 PRESSAVG: 3929700 845.575 156.354 54.8584 156.354 225.463 16.4969 72.4656 11.432 -995.744 GPRESSAVG: 3929700 847.218 157.903 50.6964 159.432 236.639 20.5545 84.9718 15.4711 -1006.19 ENERGY: 3929700 6518.4735 12189.7048 5087.5932 261.4407 -113968.8437 1531.2702 1.9336 0.0000 35169.2472 -53209.1807 308.1311 -88378.4278 -53030.7693 309.4566 -12170.0903 166.2289 455572.4995 25.0980 25.8879 SMD 3929800 -9.21347 -9.32491 -33.5311 0 0 -135.105 PRESSURE: 3929800 -10963.1 48.3602 135.117 48.3602 -12354.1 13.0612 140.005 10.0875 -13917.8 GPRESSURE: 3929800 1054.99 51.0746 108.179 134.348 240.415 201.671 -75.0526 8.84584 -1465.96 PRESSAVG: 3929800 825.458 115.372 114.907 115.372 286.052 26.8032 124.866 26.8214 -1125.01 GPRESSAVG: 3929800 822.839 124.474 110.837 113.879 294.481 22.4936 122.891 21.7179 -1121.75 ENERGY: 3929800 6491.9611 12405.6513 5070.2413 247.3221 -113985.8955 1521.2643 0.8834 0.0000 35107.0244 -53141.5476 307.5859 -88248.5720 -52957.7452 309.1989 -12411.6639 -56.8497 455013.1043 -4.5009 -1.4754 SMD 3929900 -9.54859 -8.79665 -34.0307 -0 -0 38.0956 PRESSURE: 3929900 -11769.1 162.958 149.673 162.958 -11815.8 214.505 157.928 218.718 -13060.7 GPRESSURE: 3929900 362.417 108.881 191.571 5.11105 337.52 416.066 95.0572 343.184 -1108.41 PRESSAVG: 3929900 887.807 65.6232 262.895 65.6232 279.725 216.494 270.661 215.865 -1144.01 GPRESSAVG: 3929900 887.755 53.1884 270.728 57.9557 258.513 222.317 258.164 214.375 -1140.94 ENERGY: 3929900 6505.9012 12274.7779 5072.2736 213.2410 -113553.7553 1070.6916 0.9720 0.0000 35250.3235 -53165.5745 308.8414 -88415.8980 -52979.1463 309.4835 -12215.2008 -136.1588 455363.8569 7.8409 1.7751 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3930000 -9.47774 -9.03938 -34.2147 -0 -0 101.667 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3930000 -11107.8 19.7506 89.4672 19.7506 -11367.9 80.0725 96.3911 79.1639 -12453.4 GPRESSURE: 3930000 1243.24 133.088 96.1689 -114.48 793.011 98.7621 19.5347 109.539 -368.859 PRESSAVG: 3930000 658.026 134.315 140.232 134.315 313.785 114.261 148.152 116.376 -1083.89 GPRESSAVG: 3930000 666.913 131.428 143.477 138.425 310.35 121.974 155.147 120.563 -1090.93 TIMING: 3930000 CPU: 3806.19, 0.0235449/step Wall: 3806.19, 0.0235449/step, 0.457818 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930000 6375.9755 12310.5228 5078.0563 248.7671 -113940.3821 1476.4039 1.8217 0.0000 35301.9482 -53146.8866 309.2937 -88448.8348 -52952.2027 309.2710 -11643.0443 555.7977 454448.9490 -37.3587 -37.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 WRITING COORDINATES TO DCD FILE AT STEP 3930000 WRITING COORDINATES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART VELOCITIES SMD 3930100 -9.75178 -9.52565 -33.9847 0 -0 21.4235 PRESSURE: 3930100 -12077.2 169.923 289.09 169.923 -12293 139.65 297.827 130.694 -13949 GPRESSURE: 3930100 198.673 302.282 155.358 -20.8372 -5.09658 56.018 433.848 -32.6723 -1753.03 PRESSAVG: 3930100 739.378 10.9864 120.702 10.9864 408.119 -47.573 129.749 -51.9931 -1084.87 GPRESSAVG: 3930100 733.116 20.9707 129.34 17.8604 426.74 -57.117 130.46 -51.1343 -1077.02 ENERGY: 3930100 6474.3015 12256.5644 5064.7582 242.9355 -113375.0177 907.2616 2.6698 0.0000 35396.8596 -53029.6671 310.1253 -88426.5266 -52840.1950 309.3926 -12773.0711 -519.8188 455581.9387 20.8755 27.6112 SMD 3930200 -9.94659 -9.66515 -33.3516 0 0 -198.832 PRESSURE: 3930200 -11144.1 109.814 234.402 109.814 -11737.1 -101.934 237.307 -109.151 -13007.3 GPRESSURE: 3930200 1294.16 -175.253 213.776 7.90274 519.38 -121.343 116.501 -147.023 -807.456 PRESSAVG: 3930200 813.204 37.109 82.8609 37.109 297.899 -18.6932 91.4606 -27.1688 -1163.74 GPRESSAVG: 3930200 818.443 33.9174 72.7964 30.4745 295.095 -17.2838 95.1909 -30.7775 -1164.1 ENERGY: 3930200 6489.8819 12254.9001 5059.0549 250.9162 -113843.9732 1428.8545 2.5935 0.0000 35328.8101 -53028.9620 309.5291 -88357.7721 -52848.7807 309.5523 -11962.8264 335.3612 454511.8832 -17.5468 -16.8547 SMD 3930300 -10.0696 -9.87018 -33.0101 0 0 -317.843 PRESSURE: 3930300 -11495.6 342.261 210.316 342.261 -11818 -199.099 214.941 -207.24 -13483.6 GPRESSURE: 3930300 742.364 129.723 218.831 73.7358 753.775 -7.76197 174.033 -23.0646 -858.356 PRESSAVG: 3930300 653.379 -13.1711 183.661 -13.1711 319.162 108.438 187.721 100.513 -1053.01 GPRESSAVG: 3930300 659.094 -7.66685 181.055 -17.3061 314.432 101.213 190.036 110.537 -1058.64 ENERGY: 3930300 6554.0843 12260.6613 5083.2134 237.3530 -113475.4731 1150.6735 2.2639 0.0000 35136.3975 -53050.8262 307.8433 -88187.2237 -52868.3033 309.6390 -12265.7311 212.5944 455621.0148 -26.8246 -28.3707 SMD 3930400 -10.3068 -10.4351 -33.3472 0 0 -201.059 PRESSURE: 3930400 -11981.8 92.4743 186.924 92.4743 -12046.9 -4.4848 194.97 -14.4697 -13605.4 GPRESSURE: 3930400 253.289 132.947 302.513 40.8123 488.349 17.3902 204.049 95.9104 -1336.08 PRESSAVG: 3930400 595.936 -125.984 181.793 -125.984 450.705 -1.79978 188.303 -9.53399 -1074.01 GPRESSAVG: 3930400 586.358 -125.224 177.738 -128.216 457.373 10.559 182.393 -23.0582 -1069.4 ENERGY: 3930400 6351.2842 12297.2207 5034.6035 214.0723 -113547.1123 1254.4470 2.9391 0.0000 35304.7410 -53087.8044 309.3182 -88392.5454 -52893.6698 309.5258 -12544.7133 -198.1457 456426.2870 -9.1224 -8.5558 SMD 3930500 -10.5372 -10.4253 -33.7085 0 0 -75.9084 PRESSURE: 3930500 -11403.4 -370.942 143.922 -370.942 -11966.5 -292.552 148.903 -308.194 -13201.2 GPRESSURE: 3930500 756.409 -329.405 261.966 -398.148 249.607 -207.734 16.921 -118.116 -1182.72 PRESSAVG: 3930500 585.757 -142.478 183.86 -142.478 423.786 -2.28321 190.186 -16.8045 -1023.51 GPRESSAVG: 3930500 585.035 -150.875 184.293 -130.416 424.468 -0.655395 192.118 -10.913 -1032.98 ENERGY: 3930500 6420.0065 12227.2649 5053.6994 239.1624 -113587.7777 1238.6582 2.8946 0.0000 35264.6314 -53141.4603 308.9668 -88406.0917 -52957.0402 309.4902 -12190.3431 -58.9019 455787.4894 -4.6555 -7.8268 SMD 3930600 -10.533 -9.89213 -33.9886 0 -0 21.0544 PRESSURE: 3930600 -11184.5 -193.054 528.66 -193.054 -11388.2 12.2468 533.639 -1.23233 -12918.5 GPRESSURE: 3930600 955.362 -180.881 410.885 -151.297 677.824 -16.0117 302.923 -157.642 -928.436 PRESSAVG: 3930600 658.541 -111.479 199.337 -111.479 532.731 -80.3401 203.197 -92.0617 -1136.38 GPRESSAVG: 3930600 663.728 -107.543 202.283 -112.735 526.272 -79.5317 193.364 -96.7978 -1140.04 ENERGY: 3930600 6391.9085 12355.8328 5121.4160 237.2631 -113624.3275 1206.3632 4.2299 0.0000 35205.1781 -53102.1360 308.4459 -88307.3141 -52914.6357 309.2366 -11830.4066 234.9168 456021.4126 18.2988 16.6545 SMD 3930700 -10.2813 -10.0301 -34.0553 0 -0 43.8796 PRESSURE: 3930700 -11222 -28.5996 281.979 -28.5996 -12032.2 -101.464 291.016 -104.936 -13404.3 GPRESSURE: 3930700 738.456 -83.7752 343.508 42.4861 128.956 115.747 38.7627 85.5518 -1287.82 PRESSAVG: 3930700 631.39 -101.851 177.479 -101.851 463.247 61.8905 183.24 52.5805 -1159.23 GPRESSAVG: 3930700 629.849 -101.706 170.623 -99.3096 461.448 57.1343 171.181 62.8038 -1144.51 ENERGY: 3930700 6464.1280 12398.2687 5087.9226 238.8298 -113577.4478 1075.3275 6.7902 0.0000 35271.7570 -53034.4240 309.0292 -88306.1810 -52847.6526 309.3372 -12219.5213 -140.1364 454725.8220 -21.5318 -17.7378 SMD 3930800 -10.0052 -10.3509 -33.9146 0 0 -5.35519 PRESSURE: 3930800 -12168.7 17.7067 388.896 17.7067 -12084.1 47.3137 398.879 37.2528 -13803.4 GPRESSURE: 3930800 191.587 -127.393 255.709 -86.5908 -121.42 -78.4976 328.432 -42.6007 -1688.36 PRESSAVG: 3930800 733.448 -11.7627 99.299 -11.7627 610.469 45.4255 107.623 36.7228 -1263.23 GPRESSAVG: 3930800 727.869 -14.4614 114.432 -27.3192 622.855 31.0385 112.205 23.7799 -1263.13 ENERGY: 3930800 6488.5156 12265.3744 4999.3033 236.7667 -113374.3259 963.1056 4.6429 0.0000 35275.6994 -53140.9180 309.0637 -88416.6174 -52948.2084 310.1333 -12685.4022 -539.3968 455175.6556 26.8944 29.1992 SMD 3930900 -10.5041 -10.6753 -33.3983 0 0 -185.063 PRESSURE: 3930900 -12701.4 117.388 135.921 117.388 -12194.4 -108.541 144.792 -121.151 -13691.2 GPRESSURE: 3930900 -284.471 -73.4485 188.378 109.632 -241.862 -161.229 297 -7.69437 -1647.37 PRESSAVG: 3930900 723.577 -4.00889 173.749 -4.00889 415.763 139.927 182.055 130.728 -988.054 GPRESSAVG: 3930900 730.411 5.63765 163.356 -8.95544 408.254 154.518 188.919 133.722 -992.703 ENERGY: 3930900 6563.8516 12399.4747 5028.1598 249.7724 -113452.1748 940.0525 3.3581 0.0000 35127.5869 -53139.9187 307.7661 -88267.5056 -52955.5188 309.6213 -12862.3133 -724.5669 455874.4553 50.4287 48.6539 SMD 3931000 -10.4057 -10.7306 -33.76 0 0 -59.7602 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3931000 -11687.8 -213.916 80.0925 -213.916 -11573.6 -5.33218 83.4254 -30.8229 -13221.6 GPRESSURE: 3931000 788.808 -124.218 16.6711 -65.306 750.132 -196.506 78.0357 -191.36 -880.784 PRESSAVG: 3931000 696.182 19.3018 264.832 19.3018 451.507 14.777 269.406 -5.15575 -1160.67 GPRESSAVG: 3931000 692.083 1.16048 266.965 37.562 453.701 11.635 265.663 2.13384 -1153.84 TIMING: 3931000 CPU: 3829.81, 0.0236219/step Wall: 3829.81, 0.0236219/step, 0.452754 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3931000 6496.1861 12165.5398 5079.3881 246.8095 -113699.8324 1239.9331 3.5989 0.0000 35290.0548 -53178.3220 309.1895 -88468.3768 -52996.9444 309.8240 -12161.0143 219.3855 455319.4092 -4.3268 -2.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3931000 WRITING COORDINATES TO DCD FILE AT STEP 3931000 WRITING COORDINATES TO RESTART FILE AT STEP 3931000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3931000 FINISHED WRITING RESTART VELOCITIES SMD 3931100 -9.93147 -11.0089 -33.7171 0 0 -75.0024 PRESSURE: 3931100 -11647.9 67.0248 361.084 67.0248 -11813.7 24.7113 367.859 8.80391 -12827.4 GPRESSURE: 3931100 749.506 146.293 366.086 -40.8588 596.709 -118.009 418.676 -113.143 -698.852 PRESSAVG: 3931100 552.465 -59.0194 208.443 -59.0194 450.23 15.9839 213.4 -5.18829 -992.974 GPRESSAVG: 3931100 549.833 -45.7593 213.881 -66.7097 449.356 6.94128 218.349 -9.81113 -993.645 ENERGY: 3931100 6519.4176 12310.9460 5062.8198 257.9150 -113868.4047 1382.0759 1.7060 0.0000 35198.0901 -53135.4343 308.3838 -88333.5244 -52952.5985 309.6151 -12096.3193 215.7877 455984.6438 3.2403 1.8479 SMD 3931200 -9.29945 -11.1895 -33.2885 0 0 -224.241 PRESSURE: 3931200 -12379.4 -146.819 263.127 -146.819 -12068.5 136.032 267.282 134.453 -13573.6 GPRESSURE: 3931200 215.433 -3.66944 103.127 -14.7478 290.804 80.8521 218.219 182.88 -1344.07 PRESSAVG: 3931200 713.522 1.84796 214.036 1.84796 467.603 51.6863 220.225 42.9949 -1032.51 GPRESSAVG: 3931200 720.94 8.71777 208.304 2.81935 466.977 53.8268 228.68 45.1185 -1039.12 ENERGY: 3931200 6442.6296 12333.6027 5085.8141 240.5584 -113764.1739 1271.3451 1.4095 0.0000 35265.2893 -53123.5251 308.9725 -88388.8145 -52931.7313 309.5185 -12673.8249 -279.2767 456303.8840 49.5393 49.5991 SMD 3931300 -9.35646 -11.128 -33.6874 0 0 -86.0042 PRESSURE: 3931300 -11171.2 116.889 145.647 116.889 -11458.9 91.329 148.783 92.6015 -12830.5 GPRESSURE: 3931300 1116.32 -53.1171 92.538 277.846 928.063 196.559 150.75 33.0297 -737.727 PRESSAVG: 3931300 717.353 -2.83988 217.848 -2.83988 314.842 51.8499 222.331 52.4948 -1099.27 GPRESSAVG: 3931300 716.983 -0.444256 213.14 -5.64381 311.269 60.8 221.677 53.7127 -1094.47 ENERGY: 3931300 6436.3681 12338.3343 5083.1165 264.8594 -113975.7663 1614.5590 1.1837 0.0000 35096.8978 -53140.4475 307.4972 -88237.3454 -52954.7601 309.4542 -11820.2178 435.5510 455309.7271 -22.3572 -22.0727 SMD 3931400 -9.63053 -10.7946 -33.8188 0 0 -40.7036 PRESSURE: 3931400 -12197.9 34.2282 340.509 34.2282 -12404.2 -76.113 339.731 -75.0877 -13305.8 GPRESSURE: 3931400 104.637 -197.373 330.676 -52.1261 -66.291 84.8503 307.583 -65.6998 -1009.58 PRESSAVG: 3931400 644.436 -10.9867 186.036 -10.9867 380.296 27.6349 187.739 30.638 -1044.56 GPRESSAVG: 3931400 636.674 -25.2488 195.293 -14.605 382.137 27.704 187.556 33.2886 -1042.75 ENERGY: 3931400 6531.6816 12224.8359 5072.7373 241.2134 -113738.5742 1280.1578 1.3952 0.0000 35281.5696 -53104.9832 309.1152 -88386.5528 -52926.0568 309.4612 -12635.9707 -323.7452 455766.9249 -6.6102 -7.9804 SMD 3931500 -9.67732 -10.6236 -33.859 0 0 -27.1051 PRESSURE: 3931500 -11868.8 117.938 391.672 117.938 -12707.4 -37.8298 392.208 -40.5591 -13649.4 GPRESSURE: 3931500 314.229 -2.21984 343.955 -38.8588 -169.017 201.432 153.235 100.334 -1490.53 PRESSAVG: 3931500 663.847 -51.2024 160.38 -51.2024 456.804 -59.715 160.372 -57.5506 -1074.94 GPRESSAVG: 3931500 666.172 -57.3588 162.072 -43.3844 459.628 -60.6394 155.322 -56.6467 -1075.27 ENERGY: 3931500 6477.2500 12361.9667 5076.3320 249.0794 -113691.3439 1235.6314 1.9990 0.0000 35245.4592 -53043.6263 308.7988 -88289.0855 -52857.8131 309.7020 -12741.8557 -448.4398 455520.9163 15.2369 16.8420 SMD 3931600 -9.52649 -10.297 -33.9999 -0 -0 21.493 PRESSURE: 3931600 -11988.9 -8.30749 271.555 -8.30749 -12481.2 232.395 287.503 219.967 -13531.7 GPRESSURE: 3931600 508.059 -35.0132 296.384 -36.419 -6.387 219.025 262.703 87.8936 -1201.04 PRESSAVG: 3931600 845.677 15.685 213.598 15.685 371.774 -8.71257 220.641 -15.6837 -1170.15 GPRESSAVG: 3931600 841.204 35.044 216.722 8.89758 377.913 -4.2073 230.409 -19.9878 -1175.95 ENERGY: 3931600 6526.8097 12150.3278 5038.0479 249.9462 -113845.0921 1339.6815 3.5803 0.0000 35481.6955 -53055.0032 310.8685 -88536.6988 -52861.5921 310.2415 -12667.2525 -233.1225 455839.4710 15.7658 14.3880 SMD 3931700 -9.62186 -10.419 -33.9465 0 -0 2.59814 PRESSURE: 3931700 -11785.4 -194.974 349.075 -194.974 -12357.6 264.105 369.813 246.952 -13149.9 GPRESSURE: 3931700 689.958 -197.053 266.264 -64.0805 135.067 221.928 456.38 186.719 -902.763 PRESSAVG: 3931700 666.36 -52.7128 184.758 -52.7128 457.803 -32.3176 203.877 -47.3163 -1232.46 GPRESSAVG: 3931700 671.702 -52.2343 178.195 -39.9422 447.727 -32.9223 201.407 -51.1639 -1228.11 ENERGY: 3931700 6499.2364 12199.4818 5044.3229 237.4216 -113697.9706 1321.6640 4.1918 0.0000 35300.2218 -53091.4302 309.2786 -88391.6520 -52900.8719 309.8503 -12430.9620 -25.9128 455765.6231 -36.0977 -36.2283 SMD 3931800 -10.0142 -10.7877 -33.9895 0 -0 17.2082 PRESSURE: 3931800 -11315.6 -187.227 226.802 -187.227 -11743 47.4648 243.982 37.951 -12991 GPRESSURE: 3931800 939.586 -46.4294 376.603 -212.004 590.072 62.2327 237.036 87.5659 -941.246 PRESSAVG: 3931800 746.003 -68.739 237.672 -68.739 339.852 58.0895 259.204 46.0161 -1102.45 GPRESSAVG: 3931800 743.169 -82.6914 235.925 -73.3515 336.476 51.1467 259.822 50.3489 -1098.54 ENERGY: 3931800 6434.4329 12246.5638 5015.1978 232.1896 -113850.2458 1369.3466 2.5327 0.0000 35417.0450 -53132.9372 310.3021 -88549.9822 -52947.0904 309.5675 -12016.5535 196.1376 456356.2704 -5.5320 -6.2971 SMD 3931900 -10.3279 -11.0727 -34.1025 0 -0 56.0952 PRESSURE: 3931900 -11158.3 -220.388 -125.67 -220.388 -12007.3 -240.31 -110.117 -236.164 -13362.3 GPRESSURE: 3931900 891.831 -60.1902 -44.4661 45.7467 360.85 -33.3263 19.7019 -162.055 -1208.86 PRESSAVG: 3931900 828.661 -34.3154 228.446 -34.3154 359.798 -83.0753 246.289 -82.1294 -1190.64 GPRESSAVG: 3931900 823.289 -30.1422 223.553 -31.2959 365.937 -74.2555 254.837 -87.1549 -1197.23 ENERGY: 3931900 6328.8700 12251.9122 5034.2979 252.9385 -113547.5016 1148.2109 2.4489 0.0000 35461.0599 -53067.7632 310.6878 -88528.8231 -52882.5334 309.0648 -12175.9507 14.6063 456828.6761 -0.7260 -2.6676 SMD 3932000 -9.98532 -11.2378 -34.0002 0 -0 20.2341 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3932000 -11874 45.7663 -328.966 45.7663 -12374.5 342.747 -311.837 339.153 -13418.6 GPRESSURE: 3932000 302.904 116.269 -87.422 77.2127 -38.7877 229.457 -240.646 131.101 -1297.6 PRESSAVG: 3932000 719.475 -53.4014 168.808 -53.4014 539.757 49.7429 184.171 49.5708 -1237.47 GPRESSAVG: 3932000 728.898 -54.6478 171.455 -45.5985 536.401 48.1301 172.308 56.4014 -1233.92 TIMING: 3932000 CPU: 3853.29, 0.0234845/step Wall: 3853.29, 0.0234845/step, 0.443596 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3932000 6449.5907 12165.8030 5092.0176 238.5194 -113593.3109 1258.9435 1.8402 0.0000 35307.5903 -53079.0063 309.3431 -88386.5966 -52892.8909 309.2640 -12555.7067 -344.4933 456714.2979 7.2550 10.4579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3932000 WRITING COORDINATES TO DCD FILE AT STEP 3932000 WRITING COORDINATES TO RESTART FILE AT STEP 3932000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3932000 FINISHED WRITING RESTART VELOCITIES SMD 3932100 -9.47106 -11.6589 -33.6261 0 0 -110.081 PRESSURE: 3932100 -11292.6 -249.882 123.961 -249.882 -11965.5 147.188 139.985 140.543 -12867 GPRESSURE: 3932100 806.212 -265.819 197.777 -138.531 544.503 115.014 204.346 18.6928 -710.593 PRESSAVG: 3932100 754.153 -83.4664 137.814 -83.4664 365.251 25.8745 154.118 21.2158 -1149.8 GPRESSAVG: 3932100 760.007 -84.6273 140.221 -84.4117 361.282 15.1218 150.819 17.0839 -1149.89 ENERGY: 3932100 6476.3937 12281.0178 5035.3712 263.0219 -113793.0801 1424.3532 1.7584 0.0000 35237.5831 -53073.5809 308.7298 -88311.1640 -52882.7988 309.7105 -12041.6948 213.3742 456232.7114 -10.1326 -9.5328 SMD 3932200 -9.67345 -11.2708 -33.2846 0 0 -229.077 PRESSURE: 3932200 -11191.1 -17.7618 423.988 -17.7618 -11836.8 130.067 436.788 137.646 -13098.9 GPRESSURE: 3932200 1131.3 86.3289 341.909 68.0306 654.598 88.9909 149.971 122.713 -868.695 PRESSAVG: 3932200 780.509 37.2249 141.904 37.2249 381.569 -20.4026 157.106 -22.0229 -1207.68 GPRESSAVG: 3932200 772.682 47.7693 138.419 25.3833 379.641 -23.2149 158.634 -17.8211 -1207.29 ENERGY: 3932200 6461.6502 12291.7440 5101.6172 253.7244 -113929.9147 1487.9256 1.8241 0.0000 35249.9842 -53081.4451 308.8384 -88331.4292 -52896.9408 310.2312 -12042.2483 305.7333 455516.3531 -15.2005 -18.3208 LDB: ============= START OF LOAD BALANCING ============== 3866.2 LDB: ============== END OF LOAD BALANCING =============== 3866.2 SMD 3932300 -9.54909 -11.0496 -33.9077 0 0 -12.9541 PRESSURE: 3932300 -11943.9 30.6936 216.412 30.6936 -11772 130.064 228.752 135.659 -13251 GPRESSURE: 3932300 309.356 63.2241 57.3389 58.1027 411.9 -7.3471 21.8218 5.59036 -1205.71 PRESSAVG: 3932300 757.165 -6.11223 135.529 -6.11223 377.871 37.1103 148.633 43.3805 -1160.25 GPRESSAVG: 3932300 764.428 -15.2829 144.581 -3.85066 388.689 43.302 144.42 49.4869 -1169.03 ENERGY: 3932300 6557.1404 12304.8913 5076.0682 264.0801 -113650.9533 1165.1038 1.1811 0.0000 35150.3647 -53132.1238 307.9656 -88282.4885 -52952.1724 309.4057 -12322.3046 -161.4849 456096.3725 -8.4035 -5.3045 LDB: ============= START OF LOAD BALANCING ============== 3868.57 LDB: TIME 3868.57 LOAD: AVG 1.62278 MAX 1.68975 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33699 LDB: TIME 3868.57 LOAD: AVG 1.62278 MAX 1.68975 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33699 LDB: ============== END OF LOAD BALANCING =============== 3868.57 SMD 3932400 -9.82127 -11.1404 -34.5284 0 -0 202.318 PRESSURE: 3932400 -11132.5 252.723 196.465 252.723 -11815.4 178.318 207.236 173.024 -12932.9 GPRESSURE: 3932400 724.372 187.455 -16.1534 200.566 453.154 134.122 147.795 -4.35118 -1013.52 PRESSAVG: 3932400 827.961 -19.09 189.27 -19.09 333.811 25.4847 199.771 25.1576 -1141.31 GPRESSAVG: 3932400 825.031 -16.4434 182.88 -20.182 339.821 20.243 208.277 14.7128 -1137.5 ENERGY: 3932400 6521.4188 12295.3854 5025.7470 252.4980 -113697.5020 1297.6001 2.0486 0.0000 35181.5658 -53121.2383 308.2390 -88302.8041 -52937.1060 309.6716 -11960.2760 54.6682 454875.8103 6.8202 9.1157 SMD 3932500 -10.2148 -10.7217 -34.1467 0 -0 69.3707 PRESSURE: 3932500 -10944.3 -129.553 469.45 -129.553 -11216.4 35.9215 486.951 36.6827 -12891.3 GPRESSURE: 3932500 1318.35 46.4962 204.154 -95.7686 781.384 248.456 166.19 91.1606 -776.336 PRESSAVG: 3932500 734.883 -66.798 248.405 -66.798 342.131 74.9613 260.953 71.8789 -1102.4 GPRESSAVG: 3932500 737.705 -67.061 251.263 -69.4631 329.704 85.5778 250.223 66.3323 -1102.24 ENERGY: 3932500 6363.2891 12277.6229 5065.9025 254.5818 -113587.3146 1177.4118 2.6018 0.0000 35268.9450 -53176.9597 309.0046 -88445.9047 -52991.3315 309.6844 -11684.0089 441.1318 455789.2918 -8.4616 -11.6117 SMD 3932600 -10.3091 -10.5269 -33.8822 0 0 -22.8525 PRESSURE: 3932600 -12011.2 25.224 574.191 25.224 -12065.8 212.239 587.427 225.088 -13649.4 GPRESSURE: 3932600 429.564 -148.092 599.008 86.0343 -85.768 74.9214 497.209 184.494 -1559.11 PRESSAVG: 3932600 816.924 -121.516 235.217 -121.516 365.445 33.8519 251.667 38.4404 -1133.75 GPRESSAVG: 3932600 813.029 -117.011 229.634 -124.252 377.771 27.5288 255.978 46.193 -1131.47 ENERGY: 3932600 6417.4909 12350.3445 5035.8734 251.6631 -113405.0452 1023.7119 5.2259 0.0000 35324.5041 -52996.2312 309.4913 -88320.7354 -52813.8480 310.0364 -12575.4688 -405.1051 455994.3528 16.2062 19.7773 SMD 3932700 -10.2317 -10.5046 -33.9531 0 -0 1.40843 PRESSURE: 3932700 -11668.6 61.3829 339.839 61.3829 -11398.7 27.2766 350.719 45.4677 -13080.4 GPRESSURE: 3932700 873.996 -9.56068 248.619 -34.393 805.563 10.3478 30.986 -1.20268 -1073.82 PRESSAVG: 3932700 657.038 -1.9324 201.382 -1.9324 474.345 46.5816 212.55 63.2671 -1210.8 GPRESSAVG: 3932700 663.992 -17.9045 213.231 12.1265 468.144 41.3149 220.247 62.2108 -1218.9 ENERGY: 3932700 6472.9943 12222.7336 5049.3662 253.9036 -113754.9514 1251.6608 4.2636 0.0000 35405.4197 -53094.6096 310.2003 -88500.0293 -52906.5339 310.2724 -12049.2279 201.9120 455204.9141 -26.4725 -28.9200 SMD 3932800 -9.9895 -10.3107 -33.7243 0 0 -78.3939 PRESSURE: 3932800 -12139.2 -212.513 194.686 -212.513 -12135.3 72.2128 200.601 89.702 -13728.4 GPRESSURE: 3932800 620.714 -153.491 306.097 -152.524 296.284 98.6191 165.292 113.875 -1210.51 PRESSAVG: 3932800 594.78 -9.11189 281.833 -9.11189 566.555 29.1126 289.557 48.0548 -1205.72 GPRESSAVG: 3932800 594.697 1.21042 278.876 -26.4951 563.216 33.8362 280.787 59.1341 -1201.75 ENERGY: 3932800 6520.2910 12246.3923 5031.7487 245.1849 -113369.1527 1056.1459 2.4828 0.0000 35255.9755 -53010.9317 308.8909 -88266.9072 -52825.0756 309.1091 -12667.6386 -97.8388 456209.3455 -14.7953 -14.6141 SMD 3932900 -10.1332 -10.7044 -33.6774 0 0 -95.0506 PRESSURE: 3932900 -11285.2 -282.848 261.447 -282.848 -12329 170.232 265.049 191.524 -13408.3 GPRESSURE: 3932900 886.72 -301.599 145.778 -214.877 292.071 170.554 95.2339 41.4748 -1140.17 PRESSAVG: 3932900 725.106 -146.654 246.66 -146.654 500.651 110.294 249.579 130.257 -1125.26 GPRESSAVG: 3932900 720.536 -140.327 245.251 -137.885 498.922 109.953 244.371 111.243 -1126.38 ENERGY: 3932900 6530.4418 12240.4214 5028.5354 245.3107 -113457.4802 1128.2506 1.6330 0.0000 35252.9060 -53029.9812 308.8640 -88282.8872 -52848.1109 309.7451 -12340.8063 12.8720 456192.7442 33.4979 31.0265 SMD 3933000 -9.96373 -10.5816 -33.6285 0 0 -112.367 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3933000 -11472.9 -325.342 172.114 -325.342 -11849.7 561.14 176.541 587.165 -13280.2 GPRESSURE: 3933000 585.266 -258.412 161.717 -155.257 676.349 435.462 118.403 431.165 -1253.2 PRESSAVG: 3933000 749.733 -182.622 254.118 -182.622 502.313 34.2623 260.093 59.1513 -1263.16 GPRESSAVG: 3933000 735.138 -178.505 249.262 -181.283 505.184 33.9043 266.912 75.4145 -1266.5 TIMING: 3933000 CPU: 3876.8, 0.0235124/step Wall: 3876.8, 0.0235124/step, 0.437591 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3933000 6460.0815 12226.5893 5086.6046 247.4289 -113575.0694 1086.4548 2.3388 0.0000 35447.3212 -53018.2503 310.5674 -88465.5715 -52829.8848 310.2449 -12200.9113 2.8056 455846.6834 -3.7034 -8.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3933000 WRITING COORDINATES TO DCD FILE AT STEP 3933000 WRITING COORDINATES TO RESTART FILE AT STEP 3933000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3933000 FINISHED WRITING RESTART VELOCITIES SMD 3933100 -9.80327 -10.5705 -33.6109 0 0 -118.833 PRESSURE: 3933100 -12305.4 -207.956 224.874 -207.956 -12274.4 30.4575 231.472 49.0309 -13805.8 GPRESSURE: 3933100 -155.083 -35.0774 217.069 -91.169 21.2412 182.298 138.242 177.461 -1839.48 PRESSAVG: 3933100 574.708 -120.263 255.441 -120.263 595.73 122.836 257.063 146.295 -1269.53 GPRESSAVG: 3933100 582.032 -132.99 260.719 -117.89 587.01 124.32 254.306 140.677 -1257.85 ENERGY: 3933100 6426.7405 12176.6573 5043.4594 244.8588 -112973.8545 667.7110 2.1622 0.0000 35332.4879 -53079.7774 309.5613 -88412.2654 -52887.6923 309.3413 -12795.2243 -657.7740 457071.5692 -33.0314 -29.6015 SMD 3933200 -9.94847 -10.7095 -34.1861 0 -0 80.6448 PRESSURE: 3933200 -11153.5 -217.144 405.576 -217.144 -11787 -3.79176 415.655 7.08481 -12995.8 GPRESSURE: 3933200 676.94 -127.835 298.147 30.0906 326.523 -51.6959 280.609 -14.723 -1138.22 PRESSAVG: 3933200 648.935 16.1029 270.055 16.1029 515.481 89.2926 279.368 105.216 -1107.89 GPRESSAVG: 3933200 650.48 17.313 261.673 10.4181 511.843 96.0837 288.293 98.3512 -1111.31 ENERGY: 3933200 6483.0834 12385.8044 5084.0913 233.5481 -113533.7899 1241.0045 1.4993 0.0000 35033.5094 -53071.2496 306.9418 -88104.7590 -52883.8985 308.6167 -11978.7719 -44.9194 455274.5164 18.8418 17.0056 SMD 3933300 -10.2722 -11.535 -34.2399 0 -0 98.957 PRESSURE: 3933300 -11040.7 -179.062 192.577 -179.062 -11559.5 -145.801 209.707 -137.003 -12824 GPRESSURE: 3933300 941.857 -116.82 327.455 -137.731 532.219 -39.017 35.1845 -119.66 -805.859 PRESSAVG: 3933300 730.339 -85.49 227.854 -85.49 447.244 -35.3705 239.963 -28.9297 -1146.74 GPRESSAVG: 3933300 736.997 -84.6264 229.089 -82.1243 453.976 -49.8443 237.22 -27.7767 -1143.61 ENERGY: 3933300 6410.2028 12217.4531 5046.2108 231.6366 -113104.9020 999.7093 2.5245 0.0000 35111.4544 -53085.7105 307.6247 -88197.1649 -52901.2342 308.7340 -11808.0463 222.7388 455828.9657 10.2803 15.7878 SMD 3933400 -10.512 -11.6645 -33.7605 0 0 -67.9263 PRESSURE: 3933400 -11780.1 -70.8928 662.44 -70.8928 -11996.2 231.062 678.649 243.333 -13087.7 GPRESSURE: 3933400 595.68 -150.591 388.995 -59.2839 210.162 258.541 463.642 90.6381 -930.934 PRESSAVG: 3933400 652.465 -167.319 273.215 -167.319 456.431 140.774 291.956 147.747 -1090.15 GPRESSAVG: 3933400 657.543 -165.772 280.008 -164.289 464.521 149.557 289.165 158.483 -1098.94 ENERGY: 3933400 6412.1400 12307.3433 5058.0450 229.3173 -113632.5787 1332.8544 2.5031 0.0000 35142.5258 -53147.8497 307.8970 -88290.3755 -52965.7411 309.3241 -12288.0056 -41.6970 455540.8053 6.2499 7.7074 SMD 3933500 -10.6984 -11.2234 -34.2187 0 -0 90.9043 PRESSURE: 3933500 -11479.4 -84.3809 745.915 -84.3809 -11780.3 57.5893 751.47 72.4705 -13371.7 GPRESSURE: 3933500 887.374 -266.192 322.921 -271.318 374.255 -89.0049 560.206 -136.176 -1134.38 PRESSAVG: 3933500 665.689 -40.5057 257.017 -40.5057 407.091 76.2265 267.587 91.8298 -1062.79 GPRESSAVG: 3933500 661.782 -41.0456 257.909 -40.7467 402.78 70.5238 270.32 85.9652 -1060.3 ENERGY: 3933500 6426.7844 12333.7349 5097.9416 246.2581 -113425.0664 1080.4832 2.8224 0.0000 35012.4388 -53224.6031 306.7572 -88237.0419 -53036.8709 309.3309 -12210.4787 42.4149 455918.7016 3.3316 1.4193 SMD 3933600 -10.8585 -11.2543 -33.935 0 0 -7.98163 PRESSURE: 3933600 -11617.3 -270.323 776.074 -270.323 -11769.3 -232.47 782.525 -224.99 -13757.8 GPRESSURE: 3933600 648.008 -198.788 501.453 -221.87 571.67 -83.2245 525.722 -325.637 -1322.33 PRESSAVG: 3933600 664.773 -46.7544 219.04 -46.7544 399.028 45.8407 225.352 54.2977 -1066.53 GPRESSAVG: 3933600 659.7 -38.8698 219.355 -60.4732 404.397 46.8052 216.087 57.2848 -1061.46 ENERGY: 3933600 6406.1923 12250.6272 5011.5086 228.2022 -113515.4473 1255.1764 1.4123 0.0000 35106.5103 -53255.8179 307.5814 -88362.3282 -53074.1317 308.0902 -12381.4609 -34.2172 455728.3295 -0.9110 0.8782 SMD 3933700 -10.9371 -11.2464 -33.4511 0 0 -176.449 PRESSURE: 3933700 -11904.5 -143.291 45.0917 -143.291 -12194.9 545.022 56.483 559.367 -12698.9 GPRESSURE: 3933700 487.56 -119.704 -50.953 -127.782 326.383 503.596 142.485 434.5 -925.059 PRESSAVG: 3933700 632.517 -114.174 235.646 -114.174 480.961 155.361 245.668 163.763 -1130.48 GPRESSAVG: 3933700 633.244 -121.403 231.756 -103.094 482.214 152.558 267.393 162.121 -1134.49 ENERGY: 3933700 6275.1342 12192.2411 5083.6038 227.2183 -113610.1619 1290.0709 1.7470 0.0000 35269.6732 -53270.4734 309.0109 -88540.1466 -53078.6915 307.9471 -12266.0999 -37.0384 455585.0609 -5.6669 -6.3432 SMD 3933800 -10.682 -10.977 -33.6422 0 0 -110.41 PRESSURE: 3933800 -11134.2 -491.606 -85.3479 -491.606 -11682.6 62.847 -86.4199 68.8873 -12244.1 GPRESSURE: 3933800 1042.1 -280.669 -92.7062 -568.613 779.995 102.92 -202.061 18.8382 -328.87 PRESSAVG: 3933800 574.01 -63.8638 248.279 -63.8638 358.218 135.169 251.996 143.325 -970.59 GPRESSAVG: 3933800 574.225 -72.6566 254.991 -70.5336 357.772 135.185 239.126 142.116 -972.721 ENERGY: 3933800 6323.3641 12040.8754 5052.6188 242.9737 -113613.6651 1442.0278 0.7678 0.0000 35285.6432 -53225.3942 309.1509 -88511.0374 -53043.7064 308.1753 -11686.9946 497.7414 455482.0978 -12.7874 -13.5743 SMD 3933900 -10.5574 -10.5609 -33.9361 0 0 -8.66066 PRESSURE: 3933900 -11869.6 -61.482 -74.0056 -61.482 -11975.4 225.568 -63.8233 221.741 -13438.7 GPRESSURE: 3933900 282.593 17.4727 15.5065 40.2812 174.852 59.5559 -73.0326 133.937 -1602.78 PRESSAVG: 3933900 596.429 -120.28 207.516 -120.28 538.126 119.473 210.787 122.738 -1081.27 GPRESSAVG: 3933900 599.348 -120 199.055 -123.959 531.619 125.736 211.728 120.132 -1078.82 ENERGY: 3933900 6335.2160 12274.6114 5060.0378 260.4782 -113336.8647 1186.8759 0.6801 0.0000 35080.6917 -53138.2736 307.3552 -88218.9653 -52954.1387 308.7901 -12427.9284 -381.7794 457098.4735 17.7627 17.3821 SMD 3934000 -10.5564 -10.719 -33.9982 0 -0 12.5859 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3934000 -11750.7 198.608 228.886 198.608 -11370.1 179.899 240.604 173.766 -12593.5 GPRESSURE: 3934000 489.248 126.153 333.056 -66.7695 696.495 15.1013 368.532 200.109 -934.32 PRESSAVG: 3934000 532.513 -107.482 314.825 -107.482 553.918 60.8019 325.707 54.187 -1152.77 GPRESSAVG: 3934000 538.197 -108.856 315.359 -97.5968 555.649 50.9685 327.973 65.0954 -1151.32 TIMING: 3934000 CPU: 3900.32, 0.0235192/step Wall: 3900.32, 0.0235192/step, 0.431185 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3934000 6280.6187 12205.9901 5060.3560 266.8756 -113217.1882 1222.0459 1.1213 0.0000 35088.7346 -53091.4458 307.4257 -88180.1804 -52903.1476 308.1489 -11904.7851 83.8075 456919.2967 -22.1146 -19.1584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3934000 WRITING COORDINATES TO DCD FILE AT STEP 3934000 WRITING COORDINATES TO RESTART FILE AT STEP 3934000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3934000 FINISHED WRITING RESTART VELOCITIES SMD 3934100 -10.3741 -10.2827 -34.0767 0 -0 39.4921 PRESSURE: 3934100 -11543.1 -457.726 -167.774 -457.726 -11778.1 148.137 -160.488 143.38 -13637.2 GPRESSURE: 3934100 708.374 -338.572 162.185 -608.317 757.839 255.764 87.5106 305.976 -1249.97 PRESSAVG: 3934100 552.83 -133.757 274.95 -133.757 495.925 144.813 284.625 139.494 -1015.79 GPRESSAVG: 3934100 548.708 -131.906 287.821 -139.434 496.298 155.901 275.739 129.966 -1018.1 ENERGY: 3934100 6431.0573 12065.5810 5030.4715 234.9638 -113630.2538 1429.6193 0.8479 0.0000 35389.2128 -53048.5003 310.0583 -88437.7131 -52865.3287 308.8717 -12319.4906 72.0806 455877.8312 10.9874 8.9677 SMD 3934200 -10.8706 -9.51542 -33.9767 0 -0 4.39956 PRESSURE: 3934200 -12140.1 20.9855 273.951 20.9855 -12265 138.089 278.172 139.413 -13585.9 GPRESSURE: 3934200 375.874 -17.8852 248.395 -146.648 319.966 175.084 86.4039 285.85 -1294.13 PRESSAVG: 3934200 695.573 -170.713 237.326 -170.713 544.782 25.5809 241.7 21.5545 -1210.14 GPRESSAVG: 3934200 692.437 -163.812 224.552 -164.487 538.73 24.9745 239.173 21.2242 -1206.13 ENERGY: 3934200 6350.9326 12091.8837 5015.9569 251.3307 -113446.1053 1389.6865 1.3779 0.0000 35310.6339 -53034.3032 309.3698 -88344.9370 -52842.7342 309.6074 -12663.6453 -199.4295 456628.8050 10.0718 8.3457 SMD 3934300 -11.1955 -9.73622 -33.4502 0 0 -178.826 PRESSURE: 3934300 -11608.9 199.391 92.5162 199.391 -11962.7 375.274 96.4907 375.38 -13490.1 GPRESSURE: 3934300 420.431 138.63 43.0969 104.412 140.216 154.511 222.38 3.35991 -1478.36 PRESSAVG: 3934300 792.518 -70.9765 119.858 -70.9765 444.223 4.81064 122.239 6.86129 -1211.25 GPRESSAVG: 3934300 786.849 -61.802 124.434 -77.2542 438.322 -6.72895 134.569 8.12078 -1219.49 ENERGY: 3934300 6423.8061 12241.7461 5043.2422 266.6254 -113153.2599 982.8833 1.2563 0.0000 35292.1456 -52901.5548 309.2078 -88193.7005 -52707.4069 308.9414 -12353.8859 -305.9037 457516.9455 8.4959 1.8937 SMD 3934400 -10.6097 -10.0051 -33.9482 0 0 -6.17385 PRESSURE: 3934400 -11355.1 -160.546 -160.855 -160.546 -11688.7 382.839 -162.307 384.511 -13473.6 GPRESSURE: 3934400 751.151 1.01834 -122.652 -124.569 102.163 206.633 -131.59 288.218 -1293.68 PRESSAVG: 3934400 775.321 -36.5717 129.152 -36.5717 320.841 151.971 130.877 156.835 -1124.81 GPRESSAVG: 3934400 779.528 -48.689 127.347 -40.7567 324.45 158.539 135.87 156.765 -1120.72 ENERGY: 3934400 6341.7565 12287.0169 5064.8539 222.3447 -113186.6169 1066.7713 0.3771 0.0000 35299.2205 -52904.2761 309.2698 -88203.4965 -52718.6366 309.7806 -12172.4691 -146.7896 456692.2842 -9.5484 -5.5801 SMD 3934500 -9.63732 -10.2624 -34.2234 0 -0 89.0866 PRESSURE: 3934500 -10901.6 1.67897 350.474 1.67897 -11342.5 526.314 351.839 523.625 -12355.9 GPRESSURE: 3934500 1193.83 47.4592 265.478 28.831 677.686 197.108 304.134 227.298 -441.734 PRESSAVG: 3934500 668.005 11.3367 283.161 11.3367 348.633 136.279 284.473 134.894 -1060.46 GPRESSAVG: 3934500 678.133 11.4059 285.043 22.6502 346.467 131.7 276.661 140.934 -1055.08 ENERGY: 3934500 6460.9564 12224.9136 5080.1589 261.3268 -113167.1131 1080.9566 0.3779 0.0000 35072.4421 -52985.9808 307.2829 -88058.4229 -52801.1909 308.9389 -11533.3524 476.5945 456150.9339 -14.6058 -10.1585 SMD 3934600 -8.7835 -9.94128 -34.3211 -0 -0 122.672 PRESSURE: 3934600 -11544.2 -92.6443 107.855 -92.6443 -12147.1 83.1624 114.171 78.0347 -13077.9 GPRESSURE: 3934600 474.341 -76.4492 207.153 -232.489 -31.1985 120.527 152.829 71.0606 -1064.7 PRESSAVG: 3934600 676.704 21.0942 149.253 21.0942 299.672 119.468 152.489 114.859 -1008.3 GPRESSAVG: 3934600 669.708 19.8248 145.88 21.0275 308.878 117.731 154.937 113.488 -1013.02 ENERGY: 3934600 6409.2895 12238.3542 5061.6781 252.2357 -113087.3594 921.1721 0.8940 0.0000 35226.4237 -52977.3121 308.6320 -88203.7359 -52796.8120 309.4427 -12256.3993 -207.1867 456446.9388 -10.6431 -11.4778 SMD 3934700 -8.46809 -9.96128 -34.2699 -0 -0 104.543 PRESSURE: 3934700 -11484.1 318.138 286.706 318.138 -11372.1 143.576 284.038 146.211 -13210.4 GPRESSURE: 3934700 715.302 -17.2665 314.634 255.992 611.516 43.0314 174.072 76.3203 -1254.39 PRESSAVG: 3934700 606.95 2.77724 250.813 2.77724 382.777 143.925 254.5 138.699 -1008.05 GPRESSAVG: 3934700 606.956 6.39489 253.437 -4.53532 388.806 155.727 257.931 134.898 -1006.2 ENERGY: 3934700 6326.1058 12339.6885 4995.4942 248.5268 -113383.9015 1255.2659 0.9185 0.0000 35246.6714 -52971.2303 308.8094 -88217.9018 -52780.6741 309.6166 -12022.2028 24.1423 456531.5751 -6.1088 -3.4780 SMD 3934800 -7.98811 -9.83622 -33.8954 0 0 -25.9305 PRESSURE: 3934800 -11823.8 -207.373 158.669 -207.373 -12168.8 10.8964 162.737 24.3303 -12695.2 GPRESSURE: 3934800 356.687 -8.47528 -93.0262 -161.341 -51.3866 -8.71107 95.0779 41.7927 -852.836 PRESSAVG: 3934800 582.742 -24.8756 124.836 -24.8756 321.877 94.8794 123.18 103.303 -974.621 GPRESSAVG: 3934800 581.381 -23.7633 124.99 -18.8867 312.997 95.6332 107.647 96.769 -972.065 ENERGY: 3934800 6357.4204 12099.4495 5046.8630 242.3248 -113197.2899 1100.1761 1.9540 0.0000 35360.4811 -52988.6211 309.8065 -88349.1021 -52804.6736 310.0609 -12229.2417 -182.5118 456443.6671 -23.3338 -25.8958 SMD 3934900 -7.97688 -9.70824 -33.7762 0 0 -67.6688 PRESSURE: 3934900 -11899.6 -144.851 413.838 -144.851 -11807.8 203.373 421.047 212.475 -13157.4 GPRESSURE: 3934900 444.188 88.2011 294.205 -79.3369 361.152 202.914 338.97 210.005 -1113.01 PRESSAVG: 3934900 626.52 -123.609 197.77 -123.609 339.248 135.86 205.057 146.73 -927.211 GPRESSAVG: 3934900 621.043 -123.375 200.666 -124.145 348.19 136.753 213.877 152.35 -933.316 ENERGY: 3934900 6326.5340 12301.8582 5020.3956 247.9728 -113221.1485 1149.8535 1.2496 0.0000 35230.1591 -52943.1256 308.6647 -88173.2847 -52758.6422 309.1368 -12288.2628 -102.5566 456166.7817 12.8523 11.9722 SMD 3935000 -8.15838 -9.58006 -34.2173 -0 -0 85.2078 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3935000 -12007.1 -150.124 -39.3551 -150.124 -11947.4 -74.46 -30.482 -70.6213 -13449.1 GPRESSURE: 3935000 519.134 -240.587 -99.4408 -149.147 450.114 61.6972 -60.4947 -6.90487 -1222.02 PRESSAVG: 3935000 726.622 -32.4848 176.785 -32.4848 444.454 60.3733 182.949 68.4728 -1103.8 GPRESSAVG: 3935000 728.402 -36.8595 171.692 -36.1596 437.253 62.615 188.628 68.4296 -1103.29 TIMING: 3935000 CPU: 3923.89, 0.0235686/step Wall: 3923.89, 0.0235685/step, 0.425543 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3935000 6391.3822 12255.8994 5009.5786 219.9178 -112915.2019 1039.2964 1.0250 0.0000 35029.0872 -52969.0153 306.9031 -87998.1025 -52778.0975 309.2046 -12467.8651 -84.2585 456145.8659 22.4269 20.7875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 WRITING COORDINATES TO DCD FILE AT STEP 3935000 WRITING COORDINATES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART VELOCITIES SMD 3935100 -8.53844 -9.39163 -34.058 -0 -0 29.5274 PRESSURE: 3935100 -11198.1 230.262 240.975 230.262 -11626.1 -213.55 248.023 -211.534 -12971.7 GPRESSURE: 3935100 876.362 157.964 255.161 104.751 494.625 -42.4249 285.269 -87.1463 -818.837 PRESSAVG: 3935100 712.113 -44.9908 204.459 -44.9908 394.338 47.8383 211.067 51.3097 -1052.57 GPRESSAVG: 3935100 702.725 -40.5056 207.712 -54.9023 398.74 35.6192 214.794 57.4596 -1045.78 ENERGY: 3935100 6379.0398 12376.6520 5018.4243 246.5458 -113324.7870 1089.2257 1.8822 0.0000 35351.3133 -52861.7039 309.7262 -88213.0172 -52679.1074 309.4919 -11931.9672 184.0500 455462.9585 17.9592 18.5618 SMD 3935200 -8.87364 -8.94639 -33.3816 0 0 -205.784 PRESSURE: 3935200 -11138.2 -198.247 -106.067 -198.247 -11381.4 28.6505 -97.1832 30.3273 -12914.2 GPRESSURE: 3935200 618.037 41.3381 -87.6964 -136.4 547.797 138.915 -19.216 28.5595 -1120.61 PRESSAVG: 3935200 519.03 -17.8657 198.205 -17.8657 492.389 12.9965 204.361 15.0549 -1124.47 GPRESSAVG: 3935200 529.643 -32.0861 203.232 -2.40663 489.317 14.465 197.374 0.788892 -1122.28 ENERGY: 3935200 6334.7506 12200.5565 4995.8326 252.7551 -113040.7745 937.7175 4.4346 0.0000 35450.3235 -52864.4040 310.5937 -88314.7275 -52678.1843 309.7128 -11811.2533 15.0743 456459.2892 -37.6831 -34.4414 SMD 3935300 -9.1898 -8.90051 -33.2653 0 0 -246.531 PRESSURE: 3935300 -11718.5 234.378 110.809 234.378 -11881 35.3576 115.044 29.6605 -13032.2 GPRESSURE: 3935300 396.893 356.017 63.1313 140.381 190.108 156.966 -30.8463 26.9794 -1239.09 PRESSAVG: 3935300 603.675 33.4681 173.502 33.4681 491.229 115.878 178.05 117.704 -1001.12 GPRESSAVG: 3935300 610.21 42.2731 172.964 18.4266 493.515 117.394 189.399 122.898 -1007.58 ENERGY: 3935300 6423.2563 12283.3675 5040.2452 240.8433 -113189.9641 1042.3484 4.0600 0.0000 35271.6266 -52884.2167 309.0281 -88155.8433 -52695.4311 309.5397 -12210.5775 -217.3640 456878.5900 31.2616 32.0476 SMD 3935400 -9.4253 -9.04152 -33.6762 0 0 -104.16 PRESSURE: 3935400 -11248.4 267.186 113.075 267.186 -11413.6 298.681 123.443 284.69 -13703.5 GPRESSURE: 3935400 973.9 138.838 105.209 185.724 689.588 232.735 133.587 297.267 -1328.48 PRESSAVG: 3935400 652.598 39.1697 79.5426 39.1697 414.319 167.779 86.6664 157.273 -1145.8 GPRESSAVG: 3935400 646.823 39.5468 71.3365 45.207 415.296 165.328 74.3596 165.338 -1139.31 ENERGY: 3935400 6402.3120 12188.9706 5064.3066 266.5234 -113296.2763 1177.1739 5.0106 0.0000 35309.1249 -52882.8543 309.3566 -88191.9792 -52705.1101 310.0638 -12121.8135 111.6684 455682.4728 -26.2931 -25.7306 SMD 3935500 -8.63541 -9.11741 -33.2661 0 0 -246.955 PRESSURE: 3935500 -11789.7 -57.4438 -136.372 -57.4438 -11961.4 -291.308 -129.869 -315.014 -12936.3 GPRESSURE: 3935500 435.449 -229.107 10.974 -98.3392 433.775 -133.761 11.5593 -95.7498 -921.419 PRESSAVG: 3935500 564.101 28.379 147.406 28.379 497.092 127.842 158.183 109.422 -1112.01 GPRESSAVG: 3935500 565.906 24.9686 157.003 32.195 496.446 128.271 158.464 99.039 -1113.09 ENERGY: 3935500 6274.5917 12238.6637 5007.7959 233.5704 -113280.1482 1074.9622 3.7142 0.0000 35483.6925 -52963.1577 310.8860 -88446.8502 -52765.1236 309.9473 -12229.1193 -17.3984 455923.7004 -16.9380 -16.9140 SMD 3935600 -8.70621 -8.97442 -33.6513 0 0 -113.5 PRESSURE: 3935600 -11621.6 -179.04 190.553 -179.04 -12414.6 288.42 189.79 281.894 -13362.4 GPRESSURE: 3935600 677.05 -194.819 173.335 -226.131 122.546 366.97 180.718 252.706 -1016.09 PRESSAVG: 3935600 643.864 39.5303 140.385 39.5303 467.039 78.8738 146.255 64.4877 -1114.13 GPRESSAVG: 3935600 645.129 37.7503 135.171 43.6245 468.315 88.3991 149.672 69.4774 -1114.13 ENERGY: 3935600 6316.8559 12214.0724 5087.3744 246.8534 -113275.8218 1048.5556 2.3606 0.0000 35352.7367 -53007.0128 309.7387 -88359.7495 -52816.8541 310.0552 -12466.1905 -72.1650 455273.3471 -1.0754 -0.2290 SMD 3935700 -9.09434 -8.93099 -33.8249 0 0 -53.5213 PRESSURE: 3935700 -11354.1 -72.6297 -81.4532 -72.6297 -11969.5 -68.5733 -76.5614 -71.6596 -13680.8 GPRESSURE: 3935700 974.857 -40.1608 -76.5788 -205.738 509.982 -254.28 -179.291 -136.773 -1186.43 PRESSAVG: 3935700 807.009 20.6908 164.513 20.6908 383.228 126.32 165.85 122.542 -1186.47 GPRESSAVG: 3935700 804.513 26.5519 161.2 15.618 388.323 117.75 160.588 116.699 -1189.71 ENERGY: 3935700 6438.7008 12332.1209 5081.4283 252.2848 -113152.9347 1104.5325 1.7827 0.0000 35005.3301 -52936.7547 306.6949 -87942.0847 -52748.8487 309.3072 -12334.8064 99.4695 454900.6295 1.2565 1.0424 SMD 3935800 -8.93951 -8.91398 -33.5782 0 0 -139.574 PRESSURE: 3935800 -11801.1 303.488 335.76 303.488 -12229.3 -41.4428 339.417 -49.4977 -13038.1 GPRESSURE: 3935800 665.648 136.462 186.1 305.724 310.215 -100.119 157.261 102.979 -943.287 PRESSAVG: 3935800 689.285 8.98008 219.14 8.98008 436.154 99.9256 221.975 94.6388 -1155.04 GPRESSAVG: 3935800 689.354 9.86351 208.541 6.80983 430.939 101.375 225.665 99.1966 -1156.64 ENERGY: 3935800 6397.3585 12437.1531 5069.0257 231.7156 -113291.3840 1175.7732 3.1555 0.0000 35025.7373 -52951.4650 306.8737 -87977.2023 -52766.8093 308.8448 -12356.1902 10.8590 454812.0387 -9.8661 -12.1156 SMD 3935900 -8.86272 -9.28803 -33.6252 0 0 -123.606 PRESSURE: 3935900 -12205 9.15232 412.917 9.15232 -12264.3 162.563 428.897 155.815 -13119.1 GPRESSURE: 3935900 281.476 138.305 299.122 206.577 122.06 255.128 291.828 43.925 -1190.48 PRESSAVG: 3935900 728.931 -19.1742 217.701 -19.1742 328.173 22.417 227.582 12.9106 -1014.09 GPRESSAVG: 3935900 727.055 -14.8759 224.31 -11.7011 335.669 27.8477 226.093 23.8258 -1024.12 ENERGY: 3935900 6220.1021 12333.5000 5061.5677 260.6123 -113219.7873 972.9437 4.8637 0.0000 35310.4582 -53055.7396 309.3683 -88366.1979 -52865.6486 309.2918 -12529.4573 -262.3152 455137.6209 14.3381 12.8673 SMD 3936000 -9.04253 -9.21693 -33.5182 0 0 -161.137 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3936000 -12152.7 107.404 668.422 107.404 -12049.1 -91.5833 676.357 -96.9656 -13275.2 GPRESSURE: 3936000 458.581 355.101 310.653 266.879 136.427 -97.8751 362.974 -44.6735 -1265.6 PRESSAVG: 3936000 578.763 -48.2374 200.008 -48.2374 364.59 -8.92303 213.114 -17.2492 -978.269 GPRESSAVG: 3936000 592.204 -51.83 200.957 -52.005 353.277 -16.8376 211.295 -23.4899 -974.958 TIMING: 3936000 CPU: 3947.32, 0.0234253/step Wall: 3947.32, 0.0234253/step, 0.416451 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3936000 6377.0937 12187.7096 4986.7555 244.4992 -113065.2239 873.9316 3.4442 0.0000 35225.9125 -53165.8775 308.6275 -88391.7900 -52977.7501 309.3116 -12492.3063 -223.5296 456024.0583 -11.6382 -9.8258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3936000 WRITING COORDINATES TO DCD FILE AT STEP 3936000 WRITING COORDINATES TO RESTART FILE AT STEP 3936000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3936000 FINISHED WRITING RESTART VELOCITIES SMD 3936100 -8.84981 -9.0618 -33.5276 0 0 -158.219 PRESSURE: 3936100 -11829.3 -29.5001 260.745 -29.5001 -11693.3 -88.2087 268.305 -85.8039 -12528.3 GPRESSURE: 3936100 608.911 28.8608 -135.234 88.7619 680.434 108.865 169.858 -92.9433 -705.81 PRESSAVG: 3936100 458.728 31.5922 143.314 31.5922 501.694 -30.1825 149.321 -32.7713 -887.694 GPRESSAVG: 3936100 445.592 35.8319 142.76 32.7713 498.808 -31.4472 153.811 -34.9354 -884.44 ENERGY: 3936100 6373.4023 12285.0862 5035.4488 255.6936 -113537.8129 1341.6953 3.8973 0.0000 35070.3046 -53172.2848 307.2642 -88242.5894 -52991.6105 308.2399 -12016.9558 194.5116 454391.9796 24.2425 19.9866 SMD 3936200 -9.23046 -9.53052 -33.5249 0 0 -159.497 PRESSURE: 3936200 -11761.6 480.348 186.7 480.348 -11558.3 -81.4667 195.989 -79.4127 -12653.7 GPRESSURE: 3936200 505.739 334.986 127.822 348.742 722.451 87.8186 196.693 -63.9497 -900.305 PRESSAVG: 3936200 534.745 -77.1658 153.862 -77.1658 404.718 -19.2254 161.825 -16.2387 -943.445 GPRESSAVG: 3936200 537.963 -73.3918 162.822 -87.1414 402.185 -17.7296 156.456 -14.9898 -943.664 ENERGY: 3936200 6230.5061 12333.9286 5036.6685 243.8828 -113444.7732 1269.7519 3.9059 0.0000 35161.2030 -53164.9265 308.0606 -88326.1295 -52976.9291 308.7872 -11991.2024 109.2953 455889.9922 -1.3273 -1.1716 LDB: ============= START OF LOAD BALANCING ============== 3960.27 LDB: ============== END OF LOAD BALANCING =============== 3960.27 SMD 3936300 -9.59757 -9.5666 -33.3737 0 0 -212.364 PRESSURE: 3936300 -12053.8 47.5508 476.793 47.5508 -11955.8 -71.5556 481.9 -69.5517 -12946 GPRESSURE: 3936300 98.6766 -23.759 510.217 6.92425 92.2825 -36.2081 482.04 94.4291 -1135.85 PRESSAVG: 3936300 578.671 -49.7708 136.45 -49.7708 395.956 14.8264 143.892 17.1987 -994.054 GPRESSAVG: 3936300 577.729 -65.3668 135.699 -36.3134 398.949 13.5301 151.386 19.8869 -985.293 ENERGY: 3936300 6413.2762 12192.0764 5035.4435 256.7618 -113572.1797 1163.2982 3.9970 0.0000 35431.5497 -53075.7770 310.4292 -88507.3267 -52893.0906 309.5227 -12318.5127 -314.9629 455832.7989 -6.4756 -2.8718 LDB: ============= START OF LOAD BALANCING ============== 3962.63 LDB: TIME 3962.63 LOAD: AVG 1.62134 MAX 1.68745 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33501 LDB: TIME 3962.63 LOAD: AVG 1.62134 MAX 1.68745 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33501 LDB: ============== END OF LOAD BALANCING =============== 3962.63 SMD 3936400 -9.91289 -9.3337 -33.5217 0 0 -161.302 PRESSURE: 3936400 -11754.1 -348.996 638.852 -348.996 -11476.4 -28.5139 646.341 -25.9364 -12728.4 GPRESSURE: 3936400 634.396 -118.391 417.131 -223.279 527.899 123.669 368.822 88.556 -862.334 PRESSAVG: 3936400 538.128 -183.373 269.7 -183.373 558.51 29.7773 277.404 32.4022 -969.106 GPRESSAVG: 3936400 536.619 -173.824 271.71 -191.267 562.221 39.9462 269.173 28.8086 -974.452 ENERGY: 3936400 6377.5003 12052.1568 5097.1453 244.0251 -113574.1296 1358.4642 2.6657 0.0000 35394.9461 -53047.2262 310.1085 -88442.1723 -52863.3327 309.8875 -11986.2940 99.9867 454450.7846 42.5106 41.4624 SMD 3936500 -9.32803 -9.37885 -33.1912 0 0 -276.44 PRESSURE: 3936500 -11230.9 -42.4464 225.581 -42.4464 -11430.4 137.413 234.554 143.28 -12685.8 GPRESSURE: 3936500 1073.04 31.8582 268.527 54.0653 868.777 83.3009 82.5532 179.499 -536.112 PRESSAVG: 3936500 521.153 -201.812 75.116 -201.812 453.24 -78.0076 81.3155 -78.8888 -1051.19 GPRESSAVG: 3936500 525.409 -205.788 66.9846 -194.523 461.686 -79.2674 86.8965 -77.3232 -1052.93 ENERGY: 3936500 6230.3924 12148.3450 5052.2682 265.5524 -113796.5967 1527.0486 2.6154 0.0000 35409.6273 -53160.7474 310.2371 -88570.3748 -52976.5837 309.8335 -11782.3570 468.5689 454661.8249 -25.5983 -21.9448 SMD 3936600 -9.17469 -9.42053 -33.5225 0 0 -161.724 PRESSURE: 3936600 -11783.6 -489.035 532.098 -489.035 -11644.6 -86.3764 542.945 -77.2416 -13503.9 GPRESSURE: 3936600 304.768 -191.204 321.358 -132.514 532.273 -11.8153 429.764 -231.656 -1471.92 PRESSAVG: 3936600 586.409 -211.16 173.972 -211.16 461.967 138.647 183.761 149.318 -1046.26 GPRESSAVG: 3936600 586.662 -200.626 181.426 -212.681 464.303 140.056 170.728 140.024 -1044.67 ENERGY: 3936600 6330.2345 12127.0374 5027.3160 259.3211 -113407.5684 1231.4442 3.5634 0.0000 35310.9695 -53117.6823 309.3728 -88428.6518 -52933.4077 309.4087 -12310.6729 -211.6268 455633.3626 0.7039 2.0990 SMD 3936700 -8.94813 -9.3987 -33.3451 0 0 -223.697 PRESSURE: 3936700 -11086.4 -392.301 370.374 -392.301 -11678.4 -214.261 386.094 -205.232 -12993.1 GPRESSURE: 3936700 1091.48 -211.31 329.774 -346.334 1033.23 -191.384 599.939 -206.24 -910.742 PRESSAVG: 3936700 638.529 -206.797 214.107 -206.797 473.068 62.1173 225.453 69.9309 -1020.42 GPRESSAVG: 3936700 637.013 -209.516 210.408 -215.692 465.645 58.3198 230.021 77.2426 -1013.47 ENERGY: 3936700 6404.8668 12215.1571 5061.2635 246.2470 -113571.4965 1344.2487 3.8580 0.0000 35211.3095 -53084.5460 308.4996 -88295.8555 -52903.7151 309.2877 -11919.2859 404.6557 455126.7622 30.3910 29.7293 SMD 3936800 -9.00453 -9.16652 -33.2821 0 0 -245.907 PRESSURE: 3936800 -11791 -208.477 -56.0192 -208.477 -11866.5 -291.058 -45.95 -294.233 -13083.7 GPRESSURE: 3936800 457.256 -149.532 74.114 -139.449 651.479 -302.901 134.186 -230.642 -1051.34 PRESSAVG: 3936800 661.145 -211.756 146.087 -211.756 335.316 -72.7788 159.334 -69.7659 -995.25 GPRESSAVG: 3936800 660.148 -206.12 147.45 -196.964 332.71 -75.2901 165.488 -71.0442 -1002.01 ENERGY: 3936800 6371.0624 12192.9544 5076.6803 241.3184 -113360.4229 1180.2479 1.3428 0.0000 35110.6442 -53186.1724 307.6176 -88296.8166 -53000.6250 308.5414 -12247.0827 19.1313 456758.6598 0.4036 -3.0500 SMD 3936900 -8.75399 -9.34483 -33.9331 0 0 -20.1144 PRESSURE: 3936900 -11680 15.7348 303.302 15.7348 -11741.6 -247.857 306.016 -252.761 -13654.6 GPRESSURE: 3936900 525.879 -90.2401 73.1103 79.5332 601.493 103.397 188.902 17.2916 -1513.17 PRESSAVG: 3936900 728.865 -242.726 144.559 -242.726 389.527 -0.0974626 147.373 -6.00312 -1069.07 GPRESSAVG: 3936900 729.86 -244.86 150.632 -250.766 386.7 -1.53865 148.824 -0.662513 -1071.64 ENERGY: 3936900 6380.8975 12147.5234 5066.2671 241.6466 -113617.1869 1266.8042 1.1142 0.0000 35224.2726 -53288.6613 308.6132 -88512.9339 -53107.9299 307.9823 -12358.7467 -128.5984 456559.0514 16.4408 14.9728 SMD 3937000 -9.30502 -9.02143 -33.5992 0 0 -136.458 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3937000 -11167.8 -110.585 -163.253 -110.585 -11669.6 -197.909 -161.894 -208.339 -13263.2 GPRESSURE: 3937000 995.726 7.36143 -124.563 -65.1942 577.76 -190.641 32.4729 -219.63 -944.374 PRESSAVG: 3937000 784.945 -36.4689 112.787 -36.4689 398.145 -12.897 114.077 -20.0863 -1074.12 GPRESSAVG: 3937000 785.104 -40.5426 107.29 -30.5811 393.017 -2.90497 110.21 -30.3054 -1069.6 TIMING: 3937000 CPU: 3970.93, 0.0236128/step Wall: 3970.93, 0.0236128/step, 0.413224 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3937000 6313.2422 12197.1871 5044.0367 245.0964 -113748.3366 1351.3612 0.9633 0.0000 35290.5380 -53305.9118 309.1937 -88596.4498 -53114.3793 308.3357 -12033.5364 209.7040 455795.9684 36.3238 36.1746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3937000 WRITING COORDINATES TO DCD FILE AT STEP 3937000 WRITING COORDINATES TO RESTART FILE AT STEP 3937000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3937000 FINISHED WRITING RESTART VELOCITIES SMD 3937100 -8.91122 -9.08921 -33.5051 0 0 -169.501 PRESSURE: 3937100 -11400.3 -168.136 -177.897 -168.136 -11731.5 -279.113 -184.51 -279.48 -12911.2 GPRESSURE: 3937100 507.478 -172.179 2.5962 -25.7976 377.08 -143.726 -4.47573 -244.884 -858.082 PRESSAVG: 3937100 623.138 -116.096 113.6 -116.096 365.124 -102.728 113.812 -107.478 -1026.78 GPRESSAVG: 3937100 616.291 -114.313 121.542 -125.756 364.579 -109.07 106.063 -95.4434 -1029.36 ENERGY: 3937100 6269.8386 12238.4703 5115.2155 260.3255 -113831.4662 1333.2832 1.4350 0.0000 35338.6292 -53274.2690 309.6151 -88612.8982 -53084.3658 308.2531 -12014.3701 8.8254 455876.7552 -12.8389 -16.1622 SMD 3937200 -8.94181 -9.18967 -33.3121 0 0 -236.904 PRESSURE: 3937200 -11173.1 -143.967 -212.706 -143.967 -11408.4 503.434 -214.756 502.67 -12789.8 GPRESSURE: 3937200 1150.51 -38.9555 -94.1342 49.7688 687.723 256.404 58.7591 242.912 -1004.11 PRESSAVG: 3937200 722.528 -165.995 111.611 -165.995 224.844 72.7758 108.253 73.2742 -1037.02 GPRESSAVG: 3937200 729.709 -159.026 99.988 -166.258 238.485 74.9205 122.156 70.2188 -1036.42 ENERGY: 3937200 6361.0409 12231.9228 5079.5170 244.3356 -113703.3026 1436.1814 2.1650 0.0000 35056.3640 -53291.7759 307.1421 -88348.1400 -53115.3476 309.1709 -11790.4367 278.0438 455686.1708 -29.8834 -22.7433 SMD 3937300 -8.90704 -8.82172 -33.3512 0 0 -223.641 PRESSURE: 3937300 -12009.8 -134.115 8.59594 -134.115 -11969.8 329.081 16.7707 326.76 -13638.1 GPRESSURE: 3937300 404.912 -71.2328 81.5361 -122.402 63.2 338.592 280.84 21.7895 -1560.83 PRESSAVG: 3937300 772.244 -91.1819 5.84942 -91.1819 305.25 119.673 7.94085 116.78 -1008.11 GPRESSAVG: 3937300 776.693 -94.176 8.26769 -97.9492 298.006 124.327 11.534 102.505 -1003.75 ENERGY: 3937300 6310.5341 12312.1425 5091.1594 239.5094 -113254.2585 880.6222 2.6255 0.0000 35242.1277 -53175.5378 308.7696 -88417.6655 -52994.5019 309.1569 -12539.2066 -364.2385 456224.1538 23.1282 23.6498 SMD 3937400 -9.04822 -9.23866 -33.7201 0 0 -95.8327 PRESSURE: 3937400 -11622.8 -350.221 143.563 -350.221 -11910.6 -63.3614 147.755 -57.3025 -13407.1 GPRESSURE: 3937400 761.317 -276.795 66.8246 -218.303 231.966 -128.873 411.34 -165.913 -1142.87 PRESSAVG: 3937400 747.306 -176.921 179.36 -176.921 190.414 141.146 182.317 142.459 -988.638 GPRESSAVG: 3937400 740.102 -185.481 185.939 -162.066 190.773 126.337 173.848 150.881 -985.738 ENERGY: 3937400 6404.8412 12285.0428 5032.4567 251.7827 -113249.8207 884.4527 1.5215 0.0000 35259.1085 -53130.6146 308.9184 -88389.7231 -52952.8061 309.0096 -12313.4750 -49.8610 455672.4102 -16.9726 -18.2877 SMD 3937500 -8.88982 -9.35557 -33.9235 0 0 -25.5299 PRESSURE: 3937500 -12204.6 97.4115 392.227 97.4115 -11754.3 176.162 398.237 168.865 -13619.1 GPRESSURE: 3937500 682.009 29.7273 225.652 27.2111 597.832 195.02 478.438 73.7684 -1215.62 PRESSAVG: 3937500 768.511 -227.404 97.1993 -227.404 317.754 39.2107 101.436 42.2496 -1056.96 GPRESSAVG: 3937500 762.551 -227.806 101.259 -234.188 315.512 60.6371 107.443 43.464 -1056.05 ENERGY: 3937500 6398.8749 12119.2916 5137.9127 267.5264 -113356.6503 1110.2011 1.4059 0.0000 35193.8574 -53127.5803 308.3467 -88321.4377 -52944.3582 309.3662 -12525.9980 21.4067 455332.2181 9.7699 7.3388 SMD 3937600 -8.44263 -8.97524 -34.2321 -0 -0 81.328 PRESSURE: 3937600 -11604.1 -157.073 -113.517 -157.073 -11956.5 -105.7 -108.242 -117.256 -13103.2 GPRESSURE: 3937600 754.643 -89.1117 59.0763 -108.975 351.058 -46.6305 -61.4749 -76.4013 -824.287 PRESSAVG: 3937600 649.754 -39.4574 186.716 -39.4574 514.702 2.85134 194.448 -9.11668 -1167.76 GPRESSAVG: 3937600 649.086 -24.9815 182.88 -43.0201 514.967 -1.50771 192.349 -11.1262 -1177.16 ENERGY: 3937600 6329.7187 12355.0199 5117.6982 271.6990 -113699.5005 1290.4253 2.8550 0.0000 35137.1922 -53194.8923 307.8502 -88332.0844 -53005.9961 308.6505 -12221.2575 93.8045 455973.9609 -1.1008 -4.3699 SMD 3937700 -8.1319 -8.94538 -33.9498 0 0 -17.0745 PRESSURE: 3937700 -11725.2 -71.5758 205.336 -71.5758 -11956.8 264.172 214.578 259.236 -13378.1 GPRESSURE: 3937700 431.434 -69.2275 91.622 -124.058 2.83772 342.753 496.052 95.2351 -1317.27 PRESSAVG: 3937700 618.987 -67.9812 165.353 -67.9812 344.215 -9.41682 171.076 -15.1275 -952.126 GPRESSAVG: 3937700 619.503 -83.981 164.74 -69.7118 336.205 -23.3234 169.102 -23.9997 -960.108 ENERGY: 3937700 6346.5395 12173.8459 5101.2259 268.3190 -113305.7481 1054.1248 3.2872 0.0000 35191.9634 -53166.4424 308.3301 -88358.4059 -52981.4188 308.8229 -12353.3880 -294.3339 456511.7220 3.6922 -1.4669 SMD 3937800 -8.48139 -9.19042 -33.9308 0 0 -24.0275 PRESSURE: 3937800 -11556.1 -84.6381 -158.993 -84.6381 -12631.1 87.1923 -148.922 87.7039 -13233.3 GPRESSURE: 3937800 337.978 -106.489 -58.4236 -69.5977 -655.753 8.02571 127.675 132.374 -1431.89 PRESSAVG: 3937800 810.688 -125.613 213.432 -125.613 236.194 125.681 221.636 122.217 -922.993 GPRESSAVG: 3937800 818.262 -120.06 210.339 -123.336 243.609 125.892 219.88 128.629 -922.617 ENERGY: 3937800 6350.1059 12357.0364 5064.0721 246.7840 -113379.8545 1034.0927 1.2011 0.0000 35143.8468 -53182.7155 307.9085 -88326.5623 -52996.1163 309.0201 -12473.5033 -583.2217 457138.3256 41.2964 46.4179 SMD 3937900 -8.30447 -8.8206 -33.5749 0 0 -148.027 PRESSURE: 3937900 -10772.6 -323.56 131.526 -323.56 -11844.7 -240.4 142.415 -246.324 -12322.2 GPRESSURE: 3937900 912.972 -144.146 64.8044 -173.228 211.853 -146.135 139.814 -253.719 -504.41 PRESSAVG: 3937900 812.553 -98.8908 211.709 -98.8908 179.257 18.5169 222.356 14.2688 -1009.97 GPRESSAVG: 3937900 815.268 -96.471 208.66 -99.402 183.217 29.4648 231.296 9.76558 -1001.07 ENERGY: 3937900 6292.6777 12248.7353 5050.1305 256.3469 -113603.9039 1357.4090 1.3927 0.0000 35184.8573 -53212.3544 308.2678 -88397.2117 -53026.0137 308.5663 -11646.4981 206.8053 456648.3043 -6.0527 -0.8609 SMD 3938000 -8.07625 -8.59488 -33.7588 0 0 -84.4996 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3938000 -11329 -530.924 372.006 -530.924 -12224.7 -140.379 380.122 -156.327 -12873.4 GPRESSURE: 3938000 622.856 -519.634 290.551 -494.161 19.8816 -95.2528 373.454 -173.263 -1011.02 PRESSAVG: 3938000 782.39 -79.0287 138.931 -79.0287 312.608 -8.80163 150.358 -16.4036 -1183.95 GPRESSAVG: 3938000 775.745 -98.6203 142.08 -77.8681 321.532 -4.01367 150.288 -21.3532 -1182.69 TIMING: 3938000 CPU: 3994.36, 0.0234265/step Wall: 3994.36, 0.0234265/step, 0.403457 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3938000 6371.5796 12283.1873 5063.5457 259.3827 -113180.8298 1076.1928 1.8124 0.0000 35044.1307 -53080.9985 307.0349 -88125.1292 -52899.9737 307.7797 -12142.3751 -122.7592 457017.3478 -29.6490 -28.4719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3938000 WRITING COORDINATES TO DCD FILE AT STEP 3938000 WRITING COORDINATES TO RESTART FILE AT STEP 3938000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3938000 FINISHED WRITING RESTART VELOCITIES SMD 3938100 -8.30268 -8.77338 -33.7077 0 0 -102.573 PRESSURE: 3938100 -11732.4 -121.976 292.155 -121.976 -12110 -1.64747 295.145 -4.24649 -12691.9 GPRESSURE: 3938100 913.046 -15.2598 163.727 -34.3572 462.183 -34.7279 256.666 -119.613 -585.369 PRESSAVG: 3938100 649.51 1.20834 201 1.20834 313.948 27.5805 206.09 18.6373 -926.891 GPRESSAVG: 3938100 656.211 1.86533 196.244 -3.5197 305.789 11.2055 204.379 29.7013 -915.517 ENERGY: 3938100 6436.1253 12175.3285 5084.5655 259.1350 -113755.1371 1422.2353 1.3291 0.0000 35254.3314 -53122.0870 308.8765 -88376.4184 -52946.5119 308.9775 -12178.1048 263.2866 454371.1789 12.1892 15.4945 SMD 3938200 -8.46856 -9.19052 -33.4739 0 0 -184.156 PRESSURE: 3938200 -11854.3 -87.9522 389.479 -87.9522 -11815.7 323.499 397.51 322.946 -13005.6 GPRESSURE: 3938200 651.727 -0.594633 182.319 -48.518 788.387 193.07 268.645 222.272 -571.325 PRESSAVG: 3938200 661.553 -64.9504 177.719 -64.9504 343.355 99.0273 183.608 96.433 -1022.23 GPRESSAVG: 3938200 663.842 -54.3898 177.126 -64.6205 341.528 105.641 187.767 88.8739 -1023.07 ENERGY: 3938200 6431.8295 12357.0451 5066.5126 248.6594 -113799.6264 1377.9839 1.2697 0.0000 35282.2768 -53034.0494 309.1214 -88316.3262 -52856.7369 309.4456 -12225.2269 289.5965 454999.6181 -5.7749 -5.8984 SMD 3938300 -8.77997 -9.24831 -33.3356 0 0 -232.561 PRESSURE: 3938300 -12019.3 33.0621 601.295 33.0621 -12346.6 77.6496 616.424 79.7967 -13503 GPRESSURE: 3938300 607.247 -0.731877 363.51 40.4749 64.5023 90.1696 502.603 122.065 -1286.32 PRESSAVG: 3938300 612.885 -64.3513 295.233 -64.3513 398.005 -20.902 307.852 -18.5532 -1029.56 GPRESSAVG: 3938300 610.188 -63.5787 297.068 -67.724 395.223 -13.4133 294.623 -3.91772 -1039.03 ENERGY: 3938300 6312.9834 12174.2320 5131.2363 239.8201 -113396.6787 1111.9322 3.2135 0.0000 35448.4440 -52974.8171 310.5772 -88423.2611 -52786.7670 309.5854 -12622.9648 -204.8570 456051.0014 -6.2232 -11.2046 SMD 3938400 -8.93937 -9.14695 -33.8113 0 0 -67.6303 PRESSURE: 3938400 -11455.8 -161.087 133.342 -161.087 -12124.4 46.6569 144.803 41.7169 -13606.4 GPRESSURE: 3938400 707.996 -274.872 93.0852 -198.118 246.53 -41.3177 124.631 24.2773 -1341.61 PRESSAVG: 3938400 697.3 -189.558 325.573 -189.558 403.281 174.174 340.257 171.633 -1032.92 GPRESSAVG: 3938400 686.206 -197.8 325.3 -184.651 397.734 168.945 334.587 169.98 -1041.42 ENERGY: 3938400 6408.9988 12374.0485 5064.3882 256.3052 -113314.3422 1156.6201 3.1284 0.0000 35017.8035 -53033.0494 306.8042 -88050.8529 -52851.4728 309.2192 -12395.5390 -129.0265 455866.2008 22.5536 14.1740 SMD 3938500 -9.21217 -9.69616 -34.208 -0 -0 69.8299 PRESSURE: 3938500 -11275.1 -289.531 203.491 -289.531 -11888.6 -77.9498 213.306 -85.8529 -12905.1 GPRESSURE: 3938500 765.75 -130.964 107.148 -274.327 253.32 -211.637 63.0851 -148.671 -974.741 PRESSAVG: 3938500 700.077 -97.1261 164.191 -97.1261 281.958 -17.3438 173.794 -19.499 -1069.92 GPRESSAVG: 3938500 712.794 -88.5122 166.755 -98.6159 285.709 -25.4582 183.6 -22.1264 -1070.07 ENERGY: 3938500 6278.7192 12222.6488 5109.4386 271.2315 -113281.0037 1124.0603 2.1240 0.0000 35218.4696 -53054.3117 308.5623 -88272.7813 -52868.3659 308.7799 -12022.9190 14.7762 455269.0657 -29.2934 -23.8563 SMD 3938600 -9.1397 -10.7213 -33.7753 0 0 -80.8319 PRESSURE: 3938600 -11239.6 -195.8 378.975 -195.8 -11525.2 338.036 389.781 330.181 -13439.3 GPRESSURE: 3938600 652.955 -151.462 424.229 -236.734 371.347 246.521 252.143 232.83 -1114.67 PRESSAVG: 3938600 651.571 -117.807 262.142 -117.807 356.497 -2.18207 273.275 -9.52882 -990.398 GPRESSAVG: 3938600 645.158 -116.01 261.203 -109.163 353.742 7.32349 279.296 -11.1212 -974.219 ENERGY: 3938600 6310.4965 12344.9408 5059.5144 253.5227 -113457.1744 1246.3044 1.8447 0.0000 35148.5116 -53092.0395 307.9494 -88240.5511 -52908.3468 308.2488 -12068.0173 -30.1244 454938.6547 5.8899 8.2272 SMD 3938700 -9.51378 -11.0908 -33.3032 0 0 -245.178 PRESSURE: 3938700 -11761.1 -201.509 253.747 -201.509 -11753.9 204.384 260.099 203.58 -13507.8 GPRESSURE: 3938700 736.347 -316.548 73.8271 -190.745 141.75 80.2074 39.0253 4.92625 -1376.56 PRESSAVG: 3938700 667.509 -128.012 272.737 -128.012 323.188 88.546 280.91 82.9073 -1073.52 GPRESSAVG: 3938700 670.611 -123.472 280.315 -130.239 324.728 89.7996 275.974 97.1342 -1078.16 ENERGY: 3938700 6361.0102 12117.4853 5125.7218 247.7797 -113490.0990 1257.4524 2.3475 0.0000 35332.9642 -53045.3378 309.5655 -88378.3020 -52858.6945 308.5902 -12340.9518 -166.1528 455895.1808 -27.6076 -27.6069 SMD 3938800 -9.33479 -11.2553 -33.3669 0 0 -223.424 PRESSURE: 3938800 -11590 12.6325 250.551 12.6325 -11295 137.566 255.109 142.737 -13268 GPRESSURE: 3938800 858.82 -42.2811 143.98 -152.241 632.569 91.6905 103.833 14.5549 -1024.56 PRESSAVG: 3938800 791.535 -86.6037 226.698 -86.6037 296.951 98.6864 233.052 102.385 -1055.37 GPRESSAVG: 3938800 787.89 -90.9392 215.516 -79.7252 302.239 96.6123 225.703 88.6619 -1054.66 ENERGY: 3938800 6318.0501 12370.1079 5069.7220 248.7004 -113491.5400 1130.4932 1.8910 0.0000 35347.2871 -53005.2882 309.6909 -88352.5753 -52822.6705 309.7269 -12051.0001 155.6089 455491.4600 11.0379 11.8219 SMD 3938900 -9.94904 -11.2644 -33.3378 0 0 -233.874 PRESSURE: 3938900 -12702 -177.002 -10.2629 -177.002 -12602.6 433.13 -3.57877 441.321 -13410 GPRESSURE: 3938900 -131.774 81.946 -38.3879 -275.479 -258.72 249.075 -29.1444 214.278 -1318.88 PRESSAVG: 3938900 683.49 -113.529 174.251 -113.529 333.202 112.724 177.859 119.548 -1006.59 GPRESSAVG: 3938900 682.358 -102.18 173.796 -118.769 331.071 111.169 189.843 120.275 -1005.82 ENERGY: 3938900 6408.8961 12350.9031 5052.5882 248.2769 -113117.8550 876.3939 0.5071 0.0000 35182.6883 -52997.6014 308.2488 -88180.2897 -52806.6794 309.8253 -12904.8882 -569.7904 456720.6138 3.3688 2.5356 SMD 3939000 -9.72251 -11.3967 -33.9495 0 0 -21.6954 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3939000 -11682.9 -5.63787 -25.2907 -5.63787 -11691.3 162.717 -18.3705 168.724 -12761 GPRESSURE: 3939000 701.042 158.709 98.7382 36.1119 553.783 -49.7204 113.724 -74.5264 -737.217 PRESSAVG: 3939000 722.399 -146.592 204.627 -146.592 377.905 18.9761 211.287 25.3018 -1084.68 GPRESSAVG: 3939000 722.862 -154.079 208.351 -142.735 374.11 11.3641 217.225 36.2658 -1089.97 TIMING: 3939000 CPU: 4017.84, 0.0234867/step Wall: 4017.84, 0.0234867/step, 0.397969 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3939000 6288.4935 12270.2994 5115.6453 250.3691 -113218.7698 1134.3276 1.7789 0.0000 35128.9839 -53028.8721 307.7783 -88157.8560 -52848.5823 308.8556 -12045.0952 172.5358 456170.7367 5.2072 2.3327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3939000 WRITING COORDINATES TO DCD FILE AT STEP 3939000 WRITING COORDINATES TO RESTART FILE AT STEP 3939000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3939000 FINISHED WRITING RESTART VELOCITIES SMD 3939100 -10.4053 -12.0136 -34.1732 0 -0 55.6648 PRESSURE: 3939100 -11341.4 -496.341 -241.78 -496.341 -11739.6 108.67 -239.819 97.3521 -12692.9 GPRESSURE: 3939100 1116.21 -222.324 -122.435 -119.19 511.594 177.755 -36.6877 262.999 -861.099 PRESSAVG: 3939100 781.221 -80.6855 90.2449 -80.6855 376.262 8.10077 94.4017 6.13478 -1170.37 GPRESSAVG: 3939100 780.49 -79.2598 87.7187 -92.5566 383.796 13.6257 89.2794 -3.75671 -1172.33 ENERGY: 3939100 6338.8767 12274.7177 5068.2752 247.8139 -113218.4117 1068.3212 2.4617 0.0000 35125.5484 -53092.3969 307.7482 -88217.9453 -52908.6803 308.5647 -11924.6393 255.5690 455509.9223 -4.2968 -2.6810 SMD 3939200 -10.7256 -12.1824 -33.6317 0 0 -132.809 PRESSURE: 3939200 -11775.8 -119.322 313.544 -119.322 -12039 -178.409 316.03 -175.308 -13364.1 GPRESSURE: 3939200 410.245 -118.022 286.791 32.5218 266.284 -79.7292 407.141 -135.989 -1179.51 PRESSAVG: 3939200 760.45 -50.8752 57.206 -50.8752 311.988 -53.0533 59.9956 -56.3217 -1085.77 GPRESSAVG: 3939200 765.494 -56.1108 59.615 -45.2076 318.384 -50.9491 49.1385 -56.0369 -1082.95 ENERGY: 3939200 6332.1637 12139.5036 5075.5156 261.2843 -113462.3454 1091.8044 1.7330 0.0000 35416.8431 -53143.4978 310.3004 -88560.3408 -52962.8482 309.2807 -12392.9705 -167.6595 454935.8270 -4.4427 0.3087 SMD 3939300 -11.0422 -12.8867 -33.5794 0 0 -151.325 PRESSURE: 3939300 -11247.5 137.112 292.403 137.112 -11773.2 -362.138 293.021 -351.088 -13323.7 GPRESSURE: 3939300 1119.94 -25.5371 120.095 22.8232 653.14 -360.322 185.557 -312.41 -749.422 PRESSAVG: 3939300 732.549 -140.571 128.895 -140.571 403.926 -125.95 133.792 -118.595 -1085.78 GPRESSAVG: 3939300 731.678 -147.819 127.339 -148.222 398.035 -130.839 135.005 -115.317 -1083.09 ENERGY: 3939300 6397.3395 12107.6492 5032.2376 234.5079 -113653.3562 1359.8894 2.8028 0.0000 35306.1312 -53212.7985 309.3304 -88518.9298 -53032.7528 309.0273 -12114.8133 341.2201 453909.6315 16.8988 15.5412 SMD 3939400 -10.9118 -13.165 -33.5618 0 0 -157.774 PRESSURE: 3939400 -10975.5 114.279 34.8849 114.279 -12509.9 155.62 35.6359 159.92 -13341 GPRESSURE: 3939400 1163.86 19.9171 42.623 53.0107 177.436 73.0466 -121.893 115.595 -1031.99 PRESSAVG: 3939400 895.312 -119.225 96.1093 -119.225 458.139 76.7186 98.4761 90.787 -1211.4 GPRESSAVG: 3939400 888.203 -105.333 96.4394 -117.695 458.51 86.2391 108.487 78.4094 -1209.41 ENERGY: 3939400 6388.3311 12269.9481 5083.9989 252.9459 -113593.5836 1303.2814 2.8530 0.0000 35017.1301 -53275.0950 306.7983 -88292.2251 -53088.2966 308.3265 -12275.4690 103.1033 454508.9390 47.3505 45.7670 SMD 3939500 -11.1043 -13.058 -33.6431 0 0 -129.879 PRESSURE: 3939500 -11472.2 8.3309 218.47 8.3309 -12880.7 -34.2379 221.476 -23.8825 -13210.5 GPRESSURE: 3939500 542.919 -129.12 191.499 -234.114 -302.118 -90.6952 94.8745 234.341 -1284.64 PRESSAVG: 3939500 821.47 -81.7473 89.5074 -81.7473 298.699 88.7244 91.4413 97.4267 -1083.79 GPRESSAVG: 3939500 816.431 -93.291 88.8587 -72.2693 297.081 88.0097 91.4183 101.13 -1087.96 ENERGY: 3939500 6447.8891 12198.6304 5073.2262 252.0672 -113118.0996 907.2984 1.7665 0.0000 35026.3786 -53210.8433 306.8793 -88237.2220 -53031.0672 308.3569 -12521.1588 -347.9452 455482.4411 12.1268 8.5190 SMD 3939600 -11.0156 -13.057 -33.6348 0 0 -133.128 PRESSURE: 3939600 -11090.2 93.0003 415.133 93.0003 -11840.9 370.433 411.289 369.529 -13090.8 GPRESSURE: 3939600 961.342 -185.707 224.368 12.5815 630.915 308.119 67.1188 462.513 -929.998 PRESSAVG: 3939600 975.891 -177.436 193.718 -177.436 183.354 264.482 192.721 270.641 -1141.17 GPRESSAVG: 3939600 984.721 -184.983 187.762 -186.947 185.735 253.664 184.639 273.05 -1138.8 ENERGY: 3939600 6362.3581 12222.1779 5039.6552 237.0545 -113456.0958 1203.2686 1.0755 0.0000 35140.4693 -53250.0366 307.8789 -88390.5059 -53075.5602 308.9276 -12007.3157 220.7531 454119.8146 6.0250 10.5516 SMD 3939700 -10.9544 -13.5185 -33.9166 0 0 -35.5577 PRESSURE: 3939700 -11190.3 75.8365 -10.2062 75.8365 -12186.4 385.559 -12.9417 386.414 -13105.2 GPRESSURE: 3939700 976.893 -87.9769 -45.5403 105.761 110.07 237.264 22.0946 268.67 -968.866 PRESSAVG: 3939700 844.614 -163.811 129.548 -163.811 290.54 102.739 125.004 103.606 -1084.96 GPRESSAVG: 3939700 842.647 -156.976 139.486 -149.956 289.847 99.1858 129.485 113.592 -1091.37 ENERGY: 3939700 6338.0535 12174.6955 4964.4660 239.9735 -113072.9010 991.7981 2.6301 0.0000 35129.1615 -53232.1227 307.7799 -88361.2842 -53044.9796 308.7486 -12160.6436 39.3653 454376.5354 16.7314 13.7075 SMD 3939800 -11.2537 -13.505 -34.1546 0 0 46.7765 PRESSURE: 3939800 -10885.9 -346.695 315.262 -346.695 -11757 234.519 323.551 228.156 -13203.6 GPRESSURE: 3939800 1314.53 -362.408 259.527 -196.472 328.49 153.772 365.327 153.133 -841.799 PRESSAVG: 3939800 786.956 -173.294 135.201 -173.294 234.158 196.238 139.695 195.385 -1114.85 GPRESSAVG: 3939800 790.27 -162.937 136.208 -183.932 226.067 210.883 131.645 179.907 -1105.06 ENERGY: 3939800 6339.1831 12139.6037 5012.7541 251.1097 -113372.7199 1231.1560 3.0487 0.0000 35178.1037 -53217.7609 308.2087 -88395.8646 -53035.8008 308.3340 -11948.8453 267.0751 454351.1583 -31.2469 -29.5730 SMD 3939900 -11.1329 -13.6025 -33.8687 0 0 -52.9121 PRESSURE: 3939900 -11149 -116.941 -147.346 -116.941 -11524 170.225 -135.638 168.049 -12809.9 GPRESSURE: 3939900 993.767 -389.425 43.6878 -3.50677 636.598 101.445 -180.791 136.784 -774.371 PRESSAVG: 3939900 762.173 -157.954 246.95 -157.954 370.559 108.848 257.256 106.043 -1119.33 GPRESSAVG: 3939900 765.303 -150.958 238.693 -165.84 378.224 101.958 264.452 112.764 -1125.9 ENERGY: 3939900 6363.7417 12182.9686 5017.0591 248.1970 -113371.2245 1260.7524 2.0502 0.0000 35046.6301 -53249.8253 307.0568 -88296.4555 -53065.3974 307.4624 -11827.6305 285.3314 454808.9269 4.4677 5.8747 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3940000 -10.7826 -13.9422 -33.9626 0 0 -20.6366 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3940000 -11889.4 175.182 -259.029 175.182 -12020.6 408.158 -252.053 410.38 -14152.5 GPRESSURE: 3940000 278.33 -127.497 -56.5984 145.587 419.313 326.193 37.3784 374.32 -1817.4 PRESSAVG: 3940000 720.014 -81.9681 83.3745 -81.9681 367.333 130.048 94.5943 129.567 -1169.75 GPRESSAVG: 3940000 723.65 -91.1482 77.7606 -71.4819 358.251 126.637 84.1748 135.552 -1165.89 TIMING: 3940000 CPU: 4041.35, 0.0235102/step Wall: 4041.35, 0.0235102/step, 0.391836 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940000 6358.8925 12023.4437 5080.9440 246.8269 -112993.3883 871.5234 1.3038 0.0000 35208.5872 -53201.8668 308.4757 -88410.4540 -53009.0972 307.2443 -12687.5209 -373.2538 456311.2333 -27.4661 -27.9959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3940000 WRITING COORDINATES TO DCD FILE AT STEP 3940000 WRITING COORDINATES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART VELOCITIES SMD 3940100 -10.9101 -13.6768 -33.8163 0 0 -71.8091 PRESSURE: 3940100 -11405.2 -102.967 -132.014 -102.967 -11601.2 230.489 -121.571 227.175 -13161.2 GPRESSURE: 3940100 817.977 -145.864 147.683 -83.2781 697.944 92.0776 266.699 167.544 -948.919 PRESSAVG: 3940100 696.65 -63.3528 16.0881 -63.3528 407.207 70.487 24.0628 66.3834 -1097.57 GPRESSAVG: 3940100 683.629 -57.943 24.5069 -60.7509 414.081 84.5641 33.6386 40.3509 -1101.05 ENERGY: 3940100 6375.3682 12139.2925 5030.4785 255.9921 -113574.8371 1294.1979 1.7225 0.0000 35200.3485 -53277.4371 308.4036 -88477.7855 -53098.4017 307.8091 -12055.8899 189.0006 455024.0673 2.0950 -1.1128 SMD 3940200 -10.6461 -13.0292 -33.9746 0 0 -17.1489 PRESSURE: 3940200 -11653.7 -172.279 -168.619 -172.279 -11569.1 177.383 -161.261 168.819 -13055.6 GPRESSURE: 3940200 811.139 -52.1699 192.434 -200.358 622.589 232.058 -202.708 213.776 -713.155 PRESSAVG: 3940200 692.732 -63.3258 72.5663 -63.3258 437.568 67.3185 82.0308 63.6572 -1167.46 GPRESSAVG: 3940200 697.859 -74.0438 78.1174 -50.3556 431.52 65.0138 77.974 82.8965 -1168.64 ENERGY: 3940200 6369.8615 12072.7307 5036.1820 259.9565 -113760.8864 1504.8910 1.5710 0.0000 35170.3676 -53345.3261 308.1409 -88515.6937 -53160.2736 307.7900 -12092.8347 240.1910 455119.4669 -12.3857 -13.0870 LDB: ============= START OF LOAD BALANCING ============== 4054.27 LDB: ============== END OF LOAD BALANCING =============== 4054.27 SMD 3940300 -10.7665 -12.7184 -34.1169 0 0 31.9131 PRESSURE: 3940300 -11781.8 -80.7762 84.0282 -80.7762 -12007 241.416 93.2468 234.201 -13392.5 GPRESSURE: 3940300 624.703 178.722 58.3201 48.455 170.349 135.966 11.544 284.197 -1035.82 PRESSAVG: 3940300 783.574 -69.6241 141.611 -69.6241 308.94 58.2971 151.275 48.8373 -1042.29 GPRESSAVG: 3940300 792.994 -71.0644 143.127 -85.8378 305.178 49.5157 144.307 47.5073 -1046.89 ENERGY: 3940300 6450.9490 12052.9691 5055.8478 238.5483 -113791.5361 1373.4863 1.9234 0.0000 35258.3079 -53359.5045 308.9114 -88617.8123 -53175.9337 308.2307 -12393.7681 -80.2550 455234.5995 16.7410 17.0944 LDB: ============= START OF LOAD BALANCING ============== 4056.62 LDB: TIME 4056.62 LOAD: AVG 1.62111 MAX 1.68967 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33334 LDB: TIME 4056.62 LOAD: AVG 1.62111 MAX 1.68967 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33334 LDB: ============== END OF LOAD BALANCING =============== 4056.63 SMD 3940400 -10.4169 -12.8993 -34.3318 0 0 106.238 PRESSURE: 3940400 -11081.9 -423.178 217.981 -423.178 -11408.9 103.378 230.456 96.1648 -13010.6 GPRESSURE: 3940400 871.742 -43.0885 151.734 -184.119 601.236 -20.3009 -75.8968 274.207 -799.686 PRESSAVG: 3940400 663.168 -95.4312 135.205 -95.4312 466.647 65.3217 144.534 56.2826 -1089.85 GPRESSAVG: 3940400 650.406 -86.2474 123.44 -95.2722 468.812 63.5204 161.652 56.3925 -1087.09 ENERGY: 3940400 6429.0038 12090.0694 5067.3370 249.9314 -113221.3581 1119.2594 2.6429 0.0000 34985.7332 -53277.3809 306.5232 -88263.1141 -53093.8397 308.2942 -11833.7825 224.4304 456127.5465 13.3197 10.7085 SMD 3940500 -10.3664 -13.0768 -34.2607 0 0 81.1792 PRESSURE: 3940500 -11243.2 -345.469 153.636 -345.469 -11867.6 68.0691 155.044 64.2748 -13048.5 GPRESSURE: 3940500 646.107 103.9 76.3827 -161.817 76.639 -22.9973 43.5289 -7.25 -1052.91 PRESSAVG: 3940500 760.35 43.8055 28.7402 43.8055 451.534 -22.1154 34.2383 -28.011 -1177.3 GPRESSAVG: 3940500 759.976 50.2629 34.2774 41.5113 454.271 -17.6911 29.0027 -28.6106 -1173.38 ENERGY: 3940500 6445.5579 12191.9621 5070.0887 244.6354 -113425.5372 1141.2161 1.8372 0.0000 35127.3288 -53202.9109 307.7638 -88330.2398 -53018.6833 307.8288 -12053.1279 -110.0544 455446.5286 11.5273 13.6226 SMD 3940600 -10.5059 -13.4027 -33.9997 0 0 -9.83476 PRESSURE: 3940600 -11237.1 -536.586 -45.9431 -536.586 -11276.3 344.808 -39.4825 352.484 -13041.8 GPRESSURE: 3940600 811.714 -153.672 -75.525 128.288 693.603 337.168 -137.778 322.776 -1189.82 PRESSAVG: 3940600 640.13 -71.6952 158.927 -71.6952 485.718 40.6287 162.344 40.8967 -1172.69 GPRESSAVG: 3940600 641.602 -79.8055 150.251 -76.8871 486.807 52.8712 170.087 41.5192 -1175.53 ENERGY: 3940600 6328.7180 12110.8427 5024.5117 260.1954 -113245.3779 1063.9945 2.4905 0.0000 35262.2010 -53192.4241 308.9455 -88454.6251 -53006.2346 308.7670 -11851.7408 105.1673 455526.6343 -15.6147 -15.7063 SMD 3940700 -10.5595 -13.8769 -34.1119 0 0 28.795 PRESSURE: 3940700 -11610.7 -227.17 71.5999 -227.17 -11283 -246.03 70.3509 -241.989 -13294.9 GPRESSURE: 3940700 487.469 -0.661175 23.965 0.208142 563.725 -205.049 -103.537 -160.332 -1126.42 PRESSAVG: 3940700 734.23 -147.734 50.5512 -147.734 463.98 -3.95833 53.9194 4.79632 -1182.74 GPRESSAVG: 3940700 731.249 -159.165 65.555 -138.524 470.184 -19.221 47.1465 11.2903 -1176.99 ENERGY: 3940700 6377.9508 12110.0582 5045.5041 251.5298 -113286.5751 1122.7280 1.5612 0.0000 35265.6344 -53111.6087 308.9756 -88377.2431 -52929.3212 308.9096 -12062.8778 -25.0768 456551.7572 5.1561 8.1481 SMD 3940800 -10.4917 -14.5757 -33.7551 0 0 -95.4933 PRESSURE: 3940800 -11271 -9.55439 265.491 -9.55439 -11621.1 53.498 268.418 62.9974 -12939.1 GPRESSURE: 3940800 1006.53 146.357 249.229 213.873 409.402 -144.46 211.692 -29.8285 -862.402 PRESSAVG: 3940800 689.329 -63.3375 191.669 -63.3375 335.475 -38.0106 191.017 -32.3537 -1079.34 GPRESSAVG: 3940800 698.388 -53.4648 176.291 -69.6271 336.154 -35.2002 197.694 -35.2338 -1085.01 ENERGY: 3940800 6406.9858 12224.1170 5045.6559 231.9004 -113563.1627 1330.2114 2.0669 0.0000 35218.3370 -53103.8883 308.5612 -88322.2253 -52923.5908 308.6448 -11943.7422 184.5114 456239.7148 -18.1771 -16.8218 SMD 3940900 -10.5335 -14.6876 -33.4097 0 0 -215.822 PRESSURE: 3940900 -11694.8 -293.655 167.17 -293.655 -11678.1 434.874 171.622 443.311 -13290.2 GPRESSURE: 3940900 780.289 -48.9152 286.563 -24.4189 406.419 277.766 207.477 271.342 -1103.1 PRESSAVG: 3940900 723.969 -17.405 165.961 -17.405 246.424 24.7279 170.17 38.5985 -994.1 GPRESSAVG: 3940900 719.999 -21.8714 172.553 -13.261 244.121 28.9375 159.678 36.9288 -993.83 ENERGY: 3940900 6357.1413 12180.9900 5003.8844 231.7697 -113082.0703 1102.6149 1.0467 0.0000 35041.2740 -53163.3492 307.0098 -88204.6232 -52979.0486 308.4210 -12221.0597 27.8696 456596.8073 -7.9024 -9.9032 SMD 3941000 -10.8433 -14.7773 -34.0414 0 0 3.25863 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3941000 -12038.1 100.448 216.114 100.448 -12221.4 480.849 220.03 483.205 -13392.3 GPRESSURE: 3941000 380.903 87.6132 319.134 250.938 3.22749 322.716 281.138 343.686 -1333.74 PRESSAVG: 3941000 741.843 -48.1264 250.152 -48.1264 373.967 196.632 255.121 202.685 -1053.79 GPRESSAVG: 3941000 743.866 -52.7533 254.568 -49.3079 368.448 206.449 257.97 203.286 -1055.49 TIMING: 3941000 CPU: 4064.81, 0.023458/step Wall: 4064.81, 0.023458/step, 0.384451 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3941000 6484.9784 12206.9457 5020.7199 240.3767 -113236.5351 1024.0085 1.5579 0.0000 35162.1067 -53095.8413 308.0685 -88257.9480 -52912.0039 308.1200 -12550.6224 -316.5373 456914.3445 20.6720 18.9422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3941000 WRITING COORDINATES TO DCD FILE AT STEP 3941000 WRITING COORDINATES TO RESTART FILE AT STEP 3941000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3941000 FINISHED WRITING RESTART VELOCITIES SMD 3941100 -10.7671 -14.6447 -34.8494 0 0 283.622 PRESSURE: 3941100 -11554.9 68.3808 245.004 68.3808 -11871.2 49.5266 243.168 43.5099 -13566.5 GPRESSURE: 3941100 805.267 37.7177 257.917 88.6197 562.128 -131.66 261.712 31.063 -1362.67 PRESSAVG: 3941100 699.586 -79.2982 172.454 -79.2982 391.371 152.776 172.134 149.695 -1018.09 GPRESSAVG: 3941100 691.795 -69.2002 169.443 -73.8508 390.623 146.838 180.18 144.126 -1021.69 ENERGY: 3941100 6356.7031 12110.5511 5019.6237 234.8996 -113231.7645 1052.0862 1.3936 0.0000 35235.5738 -53220.9334 308.7122 -88456.5072 -53033.2156 309.0815 -12330.8479 1.5761 456942.3928 24.2906 20.2417 SMD 3941200 -10.5457 -14.4376 -34.3201 0 0 99.4002 PRESSURE: 3941200 -10892.5 -234.464 -101.045 -234.464 -11484.3 285.977 -105.815 281.971 -12666.2 GPRESSURE: 3941200 1045.26 -170.459 -38.2878 -321.904 907.929 260.023 58.5743 326.256 -571.685 PRESSAVG: 3941200 670.372 10.2242 86.0397 10.2242 349.981 38.0129 83.1775 35.3248 -1125.87 GPRESSAVG: 3941200 658.186 -0.801086 85.5872 11.005 353.412 36.7353 82.792 40.3388 -1117.23 ENERGY: 3941200 6320.0514 12124.6642 5055.5982 247.1100 -113602.3336 1310.9134 1.6478 0.0000 35268.2091 -53274.1395 308.9981 -88542.3486 -53087.5589 308.6118 -11680.9977 460.5022 454978.7171 -35.1741 -35.2111 SMD 3941300 -10.5708 -14.5764 -33.781 0 0 -88.2243 PRESSURE: 3941300 -11190.9 -130.214 340.251 -130.214 -12622.4 -9.52029 331.863 -7.80013 -13252.6 GPRESSURE: 3941300 715.27 -126.505 293.854 -213.241 -242.331 -155.069 256.769 5.61719 -1510.44 PRESSAVG: 3941300 789.07 -106.229 50.2778 -106.229 282.216 21.9006 45.4533 16.5602 -1051.08 GPRESSAVG: 3941300 807.515 -97.1466 59.316 -111.605 283.587 10.3139 37.6124 33.019 -1048.87 ENERGY: 3941300 6402.6544 12114.4825 5097.3272 238.7933 -113552.1696 1322.3188 1.0962 0.0000 35139.6932 -53235.8041 307.8721 -88375.4973 -53045.0379 308.7704 -12355.3044 -345.8334 455373.9268 6.7343 14.0763 SMD 3941400 -10.3219 -14.7716 -33.8035 0 0 -80.7792 PRESSURE: 3941400 -12015.4 15.0364 503.7 15.0364 -12337.3 85.9817 496.678 90.3432 -13730.3 GPRESSURE: 3941400 290.402 127.509 537.257 -116.194 132.349 143.837 474.654 119.151 -1528.56 PRESSAVG: 3941400 731.503 -37.0718 202.645 -37.0718 344.883 137.532 193.455 137.663 -971.899 GPRESSAVG: 3941400 734.267 -25.7405 197.096 -38.5717 354.413 149.765 191.928 117.599 -976.382 ENERGY: 3941400 6322.4772 12237.9249 5031.1177 252.0995 -113256.9271 1089.3423 0.9369 0.0000 35129.6084 -53193.4201 307.7838 -88323.0286 -53012.1960 308.6575 -12694.3494 -368.6022 455575.4627 34.8289 37.4328 SMD 3941500 -10.7016 -14.7229 -34.0981 0 0 21.2317 PRESSURE: 3941500 -11275.8 180.071 252.796 180.071 -11783.4 -168.921 235.555 -158.945 -13154.3 GPRESSURE: 3941500 1070.55 102.293 174.151 73.246 689.651 -239.712 237.336 -88.0522 -869.55 PRESSAVG: 3941500 723.771 -47.8802 197.167 -47.8802 283.45 -19.4528 183.452 -13.6525 -1052.13 GPRESSAVG: 3941500 725.599 -47.6092 198.959 -58.1619 263.591 -25.0799 191.714 -7.55452 -1048.37 ENERGY: 3941500 6345.8142 12196.9987 5058.2659 260.5175 -113133.1130 1031.9514 2.0610 0.0000 35043.4973 -53194.0069 307.0293 -88237.5042 -53010.7096 307.9686 -12071.1487 296.8846 455108.7794 -14.9704 -19.7255 SMD 3941600 -10.371 -15.4916 -34.4964 0 0 159.229 PRESSURE: 3941600 -11642.8 77.9477 149.575 77.9477 -11623.4 9.45685 136.833 21.3253 -12481.7 GPRESSURE: 3941600 822.247 -72.1662 267.543 59.8645 712.271 35.4681 75.2025 -2.46329 -540.204 PRESSAVG: 3941600 712.742 -78.2554 180.501 -78.2554 389.805 36.0237 165.516 48.5262 -1034.42 GPRESSAVG: 3941600 712.777 -100.391 179.437 -59.5316 393.662 37.3149 158.716 48.973 -1043.86 ENERGY: 3941600 6366.4640 12109.1991 5029.6868 244.6199 -113453.4608 1307.1007 2.1603 0.0000 35144.9912 -53249.2388 307.9186 -88394.2300 -53065.2324 308.2352 -11915.9426 331.4381 453987.5117 22.7084 20.8589 SMD 3941700 -9.99573 -15.1951 -34.3802 0 0 118.532 PRESSURE: 3941700 -11677.3 35.3271 542.597 35.3271 -12072.7 112.583 540.799 117.661 -12717.7 GPRESSURE: 3941700 722.231 -139.828 418.847 2.4211 303.454 138.589 345.888 222.023 -788.981 PRESSAVG: 3941700 771.991 -36.0905 186.543 -36.0905 278.185 80.1674 179.096 87.1931 -1072.73 GPRESSAVG: 3941700 774.662 -39.4356 179.488 -32.1591 271.924 84.3324 183.532 82.3465 -1067.36 ENERGY: 3941700 6408.1973 12128.2706 5025.2388 252.0772 -113301.3963 1190.5997 1.3264 0.0000 34976.2302 -53319.4562 306.4400 -88295.6864 -53139.5467 308.2515 -12155.9196 78.9012 456359.3481 -7.5196 -6.9234 SMD 3941800 -10.2889 -14.502 -34.2263 0 0 64.7028 PRESSURE: 3941800 -11318.9 89.0381 166.054 89.0381 -12009.7 -116.441 167.81 -114.559 -12656 GPRESSURE: 3941800 941.781 -62.552 191.216 -239.594 232.795 135.349 57.006 24.3371 -825.492 PRESSAVG: 3941800 784.716 -99.8866 258.739 -99.8866 235.302 47.261 257.86 52.377 -1035.23 GPRESSAVG: 3941800 777.383 -89.1626 262.999 -102.959 240.707 44.3164 244.803 56.1819 -1042.67 ENERGY: 3941800 6319.4691 12138.9468 5082.8590 254.6974 -113613.8613 1374.9993 2.2410 0.0000 35183.1834 -53257.4653 308.2532 -88440.6487 -53066.3019 307.7745 -11994.8357 116.3614 455743.8519 -5.0721 -8.1919 SMD 3941900 -10.6478 -14.4287 -34.1329 0 0 31.9398 PRESSURE: 3941900 -11301.3 114.225 -105.762 114.225 -12104.2 18.9966 -104.775 29.3137 -12691.5 GPRESSURE: 3941900 736.139 6.05562 59.495 -85.8276 288.645 63.7398 118.863 113.999 -1043.44 PRESSAVG: 3941900 871.759 27.2288 212.48 27.2288 183.163 4.6196 212.866 10.1605 -934.085 GPRESSAVG: 3941900 867.394 22.1012 206.395 19.1694 183.591 5.55769 231.712 -0.0757487 -930.656 ENERGY: 3941900 6427.0435 12069.8767 5027.5049 245.0420 -113227.4668 1200.6783 2.6046 0.0000 34946.1113 -53308.6055 306.1761 -88254.7168 -53124.2106 308.9945 -12032.3144 -6.2175 455212.5657 40.2791 40.1098 SMD 3942000 -10.945 -14.1985 -34.1203 0 0 27.2027 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3942000 -10866.6 -247.421 -12.5053 -247.421 -11634.5 101.867 -21.6921 109.396 -12566.7 GPRESSURE: 3942000 1561.3 -8.1299 121.383 -109.383 662.771 -73.6678 191.78 56.9519 -432.844 PRESSAVG: 3942000 674.427 -72.0195 220.617 -72.0195 240.007 10.6438 217.51 21.9183 -979.807 GPRESSAVG: 3942000 685.076 -61.8868 213.891 -74.724 244.636 8.7559 209.104 27.5529 -973.19 TIMING: 3942000 CPU: 4088.2, 0.023384/step Wall: 4088.2, 0.023384/step, 0.376742 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3942000 6261.8125 12174.7243 5074.8068 258.6220 -113773.5037 1470.0886 2.0481 0.0000 35213.3321 -53318.0693 308.5173 -88531.4014 -53129.8716 308.3122 -11689.2966 597.0775 454445.4161 -21.7909 -14.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3942000 WRITING COORDINATES TO DCD FILE AT STEP 3942000 WRITING COORDINATES TO RESTART FILE AT STEP 3942000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3942000 FINISHED WRITING RESTART VELOCITIES SMD 3942100 -10.926 -14.5099 -34.2034 0 0 55.719 PRESSURE: 3942100 -11957.5 -201.969 -44.1191 -201.969 -12278 -141.126 -43.1227 -132.747 -13751.1 GPRESSURE: 3942100 470.813 25.3747 131.476 -100.342 24.59 -102.059 206.376 -181.214 -1481.27 PRESSAVG: 3942100 736.562 -50.8054 213.294 -50.8054 301.33 -37.0691 210.12 -28.2826 -979.194 GPRESSAVG: 3942100 731.026 -48.5868 227.517 -45.072 299.21 -37.1946 211.245 -27.9971 -984.455 ENERGY: 3942100 6365.5397 12075.8164 5067.8620 250.9485 -113358.4857 1102.0101 0.7056 0.0000 35276.3877 -53219.2157 309.0698 -88495.6034 -53030.4402 309.0931 -12662.1990 -328.6213 456300.3474 19.5661 15.2604 SMD 3942200 -10.8924 -14.6472 -33.9325 0 0 -38.7274 PRESSURE: 3942200 -11974.2 -315.599 292.045 -315.599 -12049.6 211.06 292.379 204.388 -13167.9 GPRESSURE: 3942200 296.85 -229.149 242.058 -31.4967 258.392 11.5131 102.954 -123.997 -977.793 PRESSAVG: 3942200 739.12 -15.7389 157.028 -15.7389 276.819 -11.3113 154.612 -11.4964 -1082.49 GPRESSAVG: 3942200 735.081 -6.17104 155.545 -26.4146 271.798 -9.27335 143 -10.7696 -1076.45 ENERGY: 3942200 6382.2567 12089.0516 5109.7519 243.9303 -113564.5906 1420.6708 3.0638 0.0000 35256.9813 -53058.8842 308.8997 -88315.8655 -52873.0784 309.4863 -12397.2325 -140.8500 456770.4887 -22.1837 -23.1894 SMD 3942300 -10.7824 -14.8926 -33.6612 0 0 -133.339 PRESSURE: 3942300 -11214 -105.506 285.722 -105.506 -11865.9 -11.4013 283.224 -18.3942 -12977.7 GPRESSURE: 3942300 874.216 -79.4419 203.648 -92.5715 241.731 -103.668 246.875 -56.7148 -990.42 PRESSAVG: 3942300 720.631 -17.1813 235.004 -17.1813 259.286 -62.2611 234.628 -69.9191 -984.376 GPRESSAVG: 3942300 722.672 -34.6916 232.068 -11.3233 264.913 -64.8895 245.869 -75.2515 -993.563 ENERGY: 3942300 6319.9437 12235.3644 5039.2942 250.5280 -113525.7134 1464.4703 2.0680 0.0000 35077.4738 -53136.5712 307.3270 -88214.0450 -52949.8251 308.7190 -12019.2105 41.8423 456627.0458 -1.4862 -1.9926 SMD 3942400 -10.8732 -14.3472 -33.7107 0 0 -116.498 PRESSURE: 3942400 -11262.3 -191.477 601.276 -191.477 -11137.9 -93.5386 600.713 -104.798 -12638.5 GPRESSURE: 3942400 815.257 -72.6969 448.557 -134.491 783.135 -246.328 482.023 -90.427 -794.853 PRESSAVG: 3942400 707.729 -42.9929 178.146 -42.9929 304.133 0.882429 176.243 -10.3017 -1034.05 GPRESSAVG: 3942400 713.056 -39.41 164.221 -41.1987 302.168 1.4299 186.933 -1.01229 -1033.92 ENERGY: 3942400 6312.8730 12045.7208 5016.8813 246.4917 -113342.3332 1409.8729 1.4896 0.0000 35121.4654 -53187.5386 307.7124 -88309.0040 -52998.3011 308.0255 -11679.5821 267.8467 455334.3946 -7.3967 -6.2335 SMD 3942500 -11.1536 -14.52 -33.7394 0 0 -106.861 PRESSURE: 3942500 -11625.1 -80.4743 313.531 -80.4743 -11956.5 -65.1118 323.173 -62.646 -13206.8 GPRESSURE: 3942500 616.888 -30.4681 165.473 72.1305 -76.5635 121.66 263.884 159.358 -1174.78 PRESSAVG: 3942500 683.671 -53.2236 196.989 -53.2236 374.48 -2.42702 202.403 -6.02819 -1013.39 GPRESSAVG: 3942500 682.895 -47.3047 207.982 -55.8879 370.255 -0.158865 190.118 -12.47 -1008.1 ENERGY: 3942500 6341.3964 12070.4881 5024.0395 252.8690 -113292.8984 1043.1178 2.2330 0.0000 35291.4929 -53267.2617 309.2021 -88558.7546 -53079.2970 308.4255 -12262.7877 -211.4848 456326.0597 14.9206 15.0163 SMD 3942600 -11.6409 -15.2238 -33.9213 0 0 -44.0082 PRESSURE: 3942600 -12124.6 23.874 240.422 23.874 -11313.4 -103.492 252.426 -106.045 -13372.6 GPRESSURE: 3942600 223.928 40.8219 41.7506 -99.0236 523.231 -108.312 168.944 -33.6946 -1288.96 PRESSAVG: 3942600 673.175 -15.3321 122.217 -15.3321 398.97 56.6034 134.127 58.4311 -1146.81 GPRESSAVG: 3942600 677.123 -27.121 118.262 -0.00741585 403.447 45.48 141.266 64.8237 -1149.6 ENERGY: 3942600 6330.7314 12058.4455 5012.7074 235.1201 -113265.5164 1025.9708 2.2742 0.0000 35392.2854 -53207.9817 310.0852 -88600.2671 -53026.0553 308.4608 -12270.1941 -180.6005 455851.6897 -24.8871 -23.0096 SMD 3942700 -11.4324 -15.3937 -34.0156 0 0 -11.5952 PRESSURE: 3942700 -11823.2 157.497 177.823 157.497 -11738.5 -216.096 195.087 -217.961 -13518.5 GPRESSURE: 3942700 638.754 -237.929 9.19069 -60.836 330.133 -171.722 62.5327 -78.3875 -1288.46 PRESSAVG: 3942700 739.215 -2.83469 132.742 -2.83469 401.842 124.779 149.523 121.208 -1077.91 GPRESSAVG: 3942700 733.939 5.85994 143.483 -20.9571 403.747 128.692 140.318 119.561 -1068.01 ENERGY: 3942700 6343.4893 12241.5219 5040.3175 245.3240 -113512.1867 1375.5963 4.1725 0.0000 35119.3658 -53142.3994 307.6940 -88261.7652 -52962.7078 308.6648 -12360.0391 -106.5251 456344.6570 21.0484 23.2238 SMD 3942800 -11.3365 -15.1757 -34.1718 0 0 42.3069 PRESSURE: 3942800 -11880.7 147.13 351.198 147.13 -12339.3 -364.113 362.07 -374.21 -13605 GPRESSURE: 3942800 682.816 -142.448 28.0672 -79.1116 157.227 -224.386 168.406 -204.851 -1287.86 PRESSAVG: 3942800 704.781 60.097 204.047 60.097 376.227 -36.6489 215.6 -42.4784 -1130.86 GPRESSAVG: 3942800 706.376 43.3285 194.517 50.913 382.815 -31.679 218.765 -49.6801 -1140.78 ENERGY: 3942800 6369.2981 12248.9125 5065.6092 268.7530 -113831.8845 1419.8798 2.8768 0.0000 35283.5771 -53172.9780 309.1328 -88456.5551 -52985.1380 308.5019 -12608.3575 -149.2720 454911.2014 -16.6182 -17.1971 SMD 3942900 -11.112 -15.2775 -34.185 0 0 46.5384 PRESSURE: 3942900 -12014 308.606 435.983 308.606 -11921.9 211.92 445.61 203.396 -13985.3 GPRESSURE: 3942900 289.598 184.974 94.324 10.1548 478.632 299.371 162.128 268.133 -1707.66 PRESSAVG: 3942900 782.274 -32.4187 174.524 -32.4187 614.189 34.9262 186.751 24.7285 -1321.08 GPRESSAVG: 3942900 776.278 -23.7977 171.512 -24.3711 605.105 35.346 198.793 27.6404 -1317.26 ENERGY: 3942900 6336.0523 12191.4841 5109.4618 235.1604 -113383.7055 1081.5343 2.6166 0.0000 35159.9650 -53267.4309 308.0497 -88427.3960 -53077.0854 307.8934 -12640.4167 -313.1419 456227.1760 25.1293 21.3741 SMD 3943000 -11.0067 -15.9605 -34.1425 0 0 31.433 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3943000 -11435.4 307.514 515.988 307.514 -11574.7 -169.287 524.318 -183.37 -13452.6 GPRESSURE: 3943000 758.217 56.5815 250.737 211.008 737.785 -119.348 216.792 -176.031 -1428.25 PRESSAVG: 3943000 712.15 54.4758 193.194 54.4758 448.198 35.4382 202.102 25.2515 -1154.77 GPRESSAVG: 3943000 708.176 60.5491 200.888 61.7085 444.931 29.8879 184.401 29.5201 -1154.5 TIMING: 3943000 CPU: 4111.76, 0.0235643/step Wall: 4111.76, 0.0235643/step, 0.373102 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3943000 6277.4787 12106.3863 5059.1273 234.7331 -113553.4864 1299.6381 2.8789 0.0000 35285.4527 -53287.7913 309.1492 -88573.2440 -53093.7075 308.9331 -12154.2368 22.5857 455435.1155 1.8577 -0.4654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3943000 WRITING COORDINATES TO DCD FILE AT STEP 3943000 WRITING COORDINATES TO RESTART FILE AT STEP 3943000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3943000 FINISHED WRITING RESTART VELOCITIES SMD 3943100 -10.6055 -16.0317 -34.2795 0 0 78.6735 PRESSURE: 3943100 -11836.3 3.73427 469.106 3.73427 -11039.9 274.219 471.699 270.631 -13010.7 GPRESSURE: 3943100 509.585 112.749 218.451 -61.9815 716.499 233.084 397.863 232.798 -1007.38 PRESSAVG: 3943100 781.702 50.1995 212.714 50.1995 507.545 -69.0125 217.969 -75.9756 -1283.64 GPRESSAVG: 3943100 791.385 47.8753 225.443 60.1484 506.491 -57.0598 219.732 -81.3091 -1289.38 ENERGY: 3943100 6298.7689 12124.4237 5132.9841 255.1316 -113635.5304 1255.7074 1.3896 0.0000 35117.3350 -53449.7901 307.6762 -88567.1251 -53265.9362 308.0062 -11962.3279 72.9010 455259.0308 1.8677 2.8304 SMD 3943200 -10.3892 -16.072 -34.3105 0 0 89.0952 PRESSURE: 3943200 -12005.2 106.664 -31.9499 106.664 -11873.9 -105.333 -27.4889 -106.01 -13526.2 GPRESSURE: 3943200 435.4 -50.1758 73.4646 49.3334 153.174 -99.8891 -6.31066 -232.424 -1293.88 PRESSAVG: 3943200 710.773 38.7335 252.823 38.7335 426.604 -51.2073 258.79 -51.1255 -1240.41 GPRESSAVG: 3943200 705.811 47.0845 240.411 19.4987 433.845 -62.9228 269.958 -50.1699 -1229.45 ENERGY: 3943200 6375.6593 12136.1694 5063.1021 264.9146 -113333.7453 1124.4815 3.2884 0.0000 34936.9204 -53429.2097 306.0956 -88366.1301 -53238.5237 307.7137 -12468.4120 -235.1020 455838.9926 -34.3455 -29.9300 SMD 3943300 -9.90896 -15.8214 -33.9507 0 0 -36.2337 PRESSURE: 3943300 -11360.1 -105.218 194.122 -105.218 -11692.7 -241.731 196.392 -237.933 -13427.9 GPRESSURE: 3943300 652.601 22.8305 292.746 141.538 227.376 -152.773 242.935 -180.245 -1339.89 PRESSAVG: 3943300 689.122 102.076 184.369 102.076 336.232 -4.68891 187.507 -3.24846 -1143.21 GPRESSAVG: 3943300 698.991 86.525 184.889 114.654 335.721 1.90229 171.757 -2.04645 -1153.11 ENERGY: 3943300 6337.3935 12117.0917 5072.8346 243.2202 -113483.6291 1330.6802 3.2416 0.0000 34961.2915 -53417.8758 306.3091 -88379.1673 -53236.0958 306.8185 -12160.2140 -153.3055 455553.6103 -39.2869 -39.4646 SMD 3943400 -10.0545 -15.9803 -34.0452 0 0 -3.76261 PRESSURE: 3943400 -10976.8 53.8766 -42.3443 53.8766 -11669 183.479 -39.7345 187.746 -12919.6 GPRESSURE: 3943400 776.84 -67.16 80.3738 157.819 523.168 -87.6576 104.585 -13.4175 -1004.7 PRESSAVG: 3943400 801.855 114.895 74.9462 114.895 327.728 8.33335 75.2627 9.70851 -1139.15 GPRESSAVG: 3943400 794.532 120.358 70.0593 106.551 333.46 1.1669 86.8458 9.46773 -1137.67 ENERGY: 3943400 6304.5483 12212.8390 5010.5551 242.3946 -113470.5491 1325.7397 3.3694 0.0000 34962.0242 -53409.0787 306.3155 -88371.1030 -53228.4226 307.6868 -11855.1458 98.4354 455876.8546 -3.1888 -3.2247 SMD 3943500 -10.0127 -16.0754 -33.7721 0 0 -98.9768 PRESSURE: 3943500 -11404 98.6785 116.239 98.6785 -12428.3 -315.301 119.181 -324.764 -13395.3 GPRESSURE: 3943500 603.517 140.221 25.2803 185.647 113.516 -232.874 143.793 -478.737 -1289.25 PRESSAVG: 3943500 794.12 73.4091 178.111 73.4091 318.858 -63.8687 182.956 -63.8534 -1168.2 GPRESSAVG: 3943500 796.102 75.8338 184.239 74.8402 321.9 -61.5695 174.74 -69.6105 -1158.08 ENERGY: 3943500 6406.4579 12154.4174 5020.4945 251.3724 -113624.4268 1235.5800 3.5044 0.0000 35175.8088 -53376.7915 308.1886 -88552.6003 -53190.8475 307.7470 -12409.2223 -190.7393 455124.3959 -18.4060 -13.3586 SMD 3943600 -9.92987 -16.4266 -33.9582 0 0 -34.6677 PRESSURE: 3943600 -11189.9 -93.2471 159.389 -93.2471 -11956.9 -220.146 169.152 -223.738 -13130.3 GPRESSURE: 3943600 884.44 72.7543 139.059 -94.2154 584.757 80.6226 181.023 -53.1592 -1009.79 PRESSAVG: 3943600 783.981 50.5776 221.219 50.5776 319.736 -7.61468 227.414 -16.5183 -1041.89 GPRESSAVG: 3943600 782.698 42.1918 214.06 52.2412 318.976 1.88206 232.484 -8.89193 -1041.51 ENERGY: 3943600 6399.2564 12188.4075 5071.7666 260.0852 -113172.4234 881.9180 3.2340 0.0000 35025.8240 -53341.9319 306.8745 -88367.7558 -53153.5041 307.9347 -12092.3619 153.1364 455155.1615 20.6095 20.0559 SMD 3943700 -10.0704 -15.9783 -34.5663 0 0 176.235 PRESSURE: 3943700 -11921 248.449 134.149 248.449 -12405 32.8153 145.931 23.3764 -13197.7 GPRESSURE: 3943700 446.159 -31.2171 226.632 163.373 212.151 177.861 193.658 30.8831 -950.208 PRESSAVG: 3943700 600.241 14.268 134.58 14.268 391.217 -16.9049 143.444 -24.8941 -994.031 GPRESSAVG: 3943700 606.231 13.4675 135.591 21.1722 381.265 -30.1234 142.062 -27.121 -997.803 ENERGY: 3943700 6370.6321 12291.5354 5030.3780 281.2262 -113635.4924 1271.6671 4.6365 0.0000 35057.0488 -53328.3683 307.1481 -88385.4171 -53142.6919 307.6821 -12507.8990 -97.2991 455378.2317 -0.8574 -3.4360 SMD 3943800 -10.3868 -15.5567 -34.1468 0 0 30.1571 PRESSURE: 3943800 -12041.2 255.4 75.5615 255.4 -12423.8 19.4049 90.9428 13.2633 -13888 GPRESSURE: 3943800 492.379 11.7267 84.3152 54.704 262.025 121.326 149.741 -31.3815 -1500.73 PRESSAVG: 3943800 636.84 -4.86993 200.19 -4.86993 409.098 18.1905 213.587 10.4617 -1084.91 GPRESSAVG: 3943800 642.172 4.35096 194.185 -11.2558 413.135 24.663 208.083 -7.8639 -1084.61 ENERGY: 3943800 6372.6550 12069.7912 4994.1431 232.5821 -113616.0426 1372.3495 3.5582 0.0000 35237.2456 -53333.7179 308.7268 -88570.9635 -53154.0659 308.2390 -12784.3681 -248.7754 456442.6743 -12.9896 -9.7676 SMD 3943900 -10.3925 -15.1388 -33.6365 0 0 -147.473 PRESSURE: 3943900 -11941 259.154 -40.9048 259.154 -12450.7 -30.3122 -21.485 -41.8225 -13502.5 GPRESSURE: 3943900 221.443 116.001 -24.9804 98.1308 -212.415 32.2661 53.7978 4.90121 -1399.85 PRESSAVG: 3943900 762.197 57.8125 128.989 57.8125 443.261 -14.7794 145.176 -25.3303 -1095.52 GPRESSAVG: 3943900 751.821 62.6624 138.843 58.2134 443.321 -19.867 155.597 -5.79078 -1099.24 ENERGY: 3943900 6436.3843 12319.0320 5034.5782 266.1149 -113463.1702 1238.4972 3.8612 0.0000 34986.2045 -53178.4979 306.5274 -88164.7024 -52993.8521 308.3896 -12631.3719 -463.6071 457091.1806 36.6456 31.9661 SMD 3944000 -10.1917 -14.3414 -34.0112 0 0 -17.6319 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3944000 -11702 381.936 375.328 381.936 -11923.9 -127.291 389.812 -132.791 -12886.1 GPRESSURE: 3944000 673.282 173.952 328.989 17.5498 521.31 -38.7292 266.992 -44.2887 -920.858 PRESSAVG: 3944000 639.075 24.3169 142.457 24.3169 388.721 30.0554 160.145 20.2023 -1064.6 GPRESSAVG: 3944000 641.139 14.9137 144.628 25.2865 386.779 45.2873 149.841 14.2388 -1065.4 TIMING: 3944000 CPU: 4135.27, 0.023515/step Wall: 4135.27, 0.023515/step, 0.365789 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3944000 6244.5612 12232.9438 5025.6570 244.4410 -113397.2519 1237.0163 3.4662 0.0000 35270.1752 -53138.9911 309.0153 -88409.1663 -52947.4035 308.5508 -12170.6480 91.2447 455946.3507 -12.2685 -12.4926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3944000 WRITING COORDINATES TO DCD FILE AT STEP 3944000 WRITING COORDINATES TO RESTART FILE AT STEP 3944000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3944000 FINISHED WRITING RESTART VELOCITIES SMD 3944100 -10.3779 -14.2889 -33.494 0 0 -197.672 PRESSURE: 3944100 -11646.3 202.381 349.99 202.381 -12217.9 -40.6346 368.194 -40.1126 -12616.2 GPRESSURE: 3944100 751.459 112.518 279.976 246.938 265.851 64.3912 167.662 26.3311 -825.268 PRESSAVG: 3944100 726.773 -51.5655 157.647 -51.5655 379 -18.9322 172.913 -19.6604 -990.379 GPRESSAVG: 3944100 722.009 -58.7434 147.525 -47.6972 379.279 -30.8233 178.572 -23.022 -985.359 ENERGY: 3944100 6233.5367 12277.3061 5014.2479 245.7239 -113341.4118 1259.2800 3.4468 0.0000 35267.4456 -53040.4249 308.9914 -88307.8704 -52854.0161 309.1929 -12160.1277 64.0141 455813.3707 38.4644 38.6433 SMD 3944200 -10.2936 -14.4912 -33.4027 0 0 -229.735 PRESSURE: 3944200 -11863.4 -274.951 84.4651 -274.951 -11463.8 -347.518 110.682 -350.59 -13102.1 GPRESSURE: 3944200 673.365 -195.392 50.4793 -61.3683 521.041 -279.655 230.562 -219.578 -954.561 PRESSAVG: 3944200 613.048 -79.2374 239.375 -79.2374 389.571 -77.5771 260.101 -76.7592 -1028.25 GPRESSAVG: 3944200 610.257 -64.4657 241.865 -73.9229 390.911 -75.0353 266.447 -66.1219 -1032.95 ENERGY: 3944200 6441.1409 12299.1078 5075.7183 245.4623 -113362.4601 1043.5013 5.9845 0.0000 35129.7452 -53121.7997 307.7850 -88251.5449 -52940.7627 308.8068 -12143.1139 79.9483 456177.1988 -8.5448 -10.5940 LDB: ============= START OF LOAD BALANCING ============== 4148.19 LDB: ============== END OF LOAD BALANCING =============== 4148.19 SMD 3944300 -10.0382 -14.4375 -33.7556 0 0 -107.481 PRESSURE: 3944300 -11848.2 -64.426 195.569 -64.426 -11588.3 -157.745 224.16 -157.796 -13848.3 GPRESSURE: 3944300 361.217 29.4832 105.326 -79.1935 362.348 -26.4028 -24.5355 -3.37267 -1687.02 PRESSAVG: 3944300 804.935 -94.4618 176.077 -94.4618 319.921 2.02903 199.745 -1.33539 -1127.11 GPRESSAVG: 3944300 806.726 -107.834 186.635 -96.7205 317.876 3.1104 194.287 -5.80458 -1127.52 ENERGY: 3944300 6406.5988 12058.0540 5104.4702 251.9552 -112988.6917 899.2659 5.3368 0.0000 35171.1461 -53091.8647 308.1477 -88263.0108 -52902.8942 308.6881 -12428.2609 -321.1502 456537.4960 -0.7502 -0.9728 LDB: ============= START OF LOAD BALANCING ============== 4150.55 LDB: TIME 4150.55 LOAD: AVG 1.62434 MAX 1.68876 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.3363 LDB: TIME 4150.55 LOAD: AVG 1.62434 MAX 1.68876 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.3363 LDB: ============== END OF LOAD BALANCING =============== 4150.55 SMD 3944400 -10.5152 -14.0479 -33.4846 0 0 -201.973 PRESSURE: 3944400 -11326.2 -182.211 289.672 -182.211 -11024.9 56.845 309.385 45.7631 -12155.9 GPRESSURE: 3944400 550.506 -114.121 282.403 -216.24 781.44 103.49 43.5635 50.3071 -566.45 PRESSAVG: 3944400 665.651 -98.7187 222.389 -98.7187 279.592 13.0675 248.409 7.93027 -1034.81 GPRESSAVG: 3944400 669.603 -85.6386 213.931 -99.8728 271.183 12.0924 259.061 8.24062 -1035.64 ENERGY: 3944400 6292.0804 12302.9775 5059.5468 243.2060 -113338.5789 1221.5554 3.5443 0.0000 35200.0238 -53015.6448 308.4007 -88215.6685 -52829.6695 308.6457 -11502.3261 255.1653 455855.3451 -29.8549 -31.6180 SMD 3944500 -10.8058 -14.0924 -33.876 0 0 -66.3601 PRESSURE: 3944500 -10886.4 -74.947 300.503 -74.947 -11551.1 -143.324 317.811 -150.337 -12751.4 GPRESSURE: 3944500 1065.39 -73.5949 517.926 42.3074 603.178 276.091 208.983 -43.6794 -992.558 PRESSAVG: 3944500 773.256 -181.599 159.443 -181.599 351.561 14.0395 180.418 6.44722 -1231.76 GPRESSAVG: 3944500 771.933 -180.33 166.272 -189.975 367.403 9.30277 165.987 10.4288 -1227.6 ENERGY: 3944500 6360.4918 12225.0983 5077.9247 246.2855 -113249.5758 1185.5948 2.1495 0.0000 35172.1514 -52979.8800 308.1565 -88152.0313 -52794.1067 308.8035 -11729.6344 225.3364 456403.7005 -35.6485 -29.4225 SMD 3944600 -11.0916 -14.1983 -34.1912 0 0 42.7914 PRESSURE: 3944600 -11432.8 29.3178 111.183 29.3178 -11615.3 -109.623 127.513 -106.635 -12964.1 GPRESSURE: 3944600 589.836 -89.5423 222.585 -134.433 349.131 12.0344 140.282 46.4218 -1068.14 PRESSAVG: 3944600 733.823 -20.1286 107.532 -20.1286 422.21 2.09196 123.627 -1.56863 -1085.27 GPRESSAVG: 3944600 743.151 -22.9945 108.958 -23.773 424.175 9.21916 133.215 4.97813 -1085.08 ENERGY: 3944600 6248.1407 12217.0095 5052.4434 261.9237 -113214.9494 1082.8483 2.2167 0.0000 35343.3946 -53006.9725 309.6568 -88350.3671 -52810.0138 308.7572 -12004.0783 -43.0573 456896.0618 23.5882 27.4145 SMD 3944700 -10.8009 -14.5267 -34.0181 0 0 -17.6956 PRESSURE: 3944700 -11918.8 -111.107 109.441 -111.107 -11596.6 -262.243 128.156 -255.661 -13371.2 GPRESSURE: 3944700 697.89 -196.654 124.967 -116.389 553.1 37.1921 199.519 -16.9339 -1119.18 PRESSAVG: 3944700 669.125 -43.5087 117.068 -43.5087 424.176 53.6559 134.919 60.4361 -1203.85 GPRESSAVG: 3944700 671.946 -39.3596 107.851 -46.3648 423.478 52.6858 134.537 52.4988 -1200.57 ENERGY: 3944700 6338.4381 12243.9390 5055.3338 251.0831 -113346.4263 1144.2893 2.3435 0.0000 35227.3370 -53083.6625 308.6400 -88310.9995 -52894.2935 308.0468 -12295.5519 43.9360 456854.8169 -36.8482 -35.0495 SMD 3944800 -11.594 -14.7244 -33.7689 0 0 -104.587 PRESSURE: 3944800 -12291.9 -159.287 215.671 -159.287 -12119.1 82.4546 225.466 91.7347 -13388 GPRESSURE: 3944800 463.347 -137.268 27.2555 -113.177 387.75 220.44 32.7209 138.026 -1048.43 PRESSAVG: 3944800 735.791 -71.5986 134.092 -71.5986 342.621 7.54755 148.243 15.2285 -1039.95 GPRESSAVG: 3944800 731.857 -73.2842 137.888 -56.0218 342.66 5.54112 139.505 15.3395 -1049.37 ENERGY: 3944800 6361.2055 12308.4624 5012.6560 236.1298 -113400.7105 1097.9013 2.0664 0.0000 35282.0982 -53100.1909 309.1198 -88382.2891 -52919.6490 309.4272 -12599.6820 -65.7787 456866.4701 12.8214 8.3810 SMD 3944900 -11.3699 -14.3803 -33.8831 0 0 -65.2794 PRESSURE: 3944900 -11610.4 185.085 116.66 185.085 -12231.3 -101.542 126.388 -97.5312 -12684.7 GPRESSURE: 3944900 866.109 110.798 221.284 99.9302 436.291 257.844 103.848 -1.09836 -672.194 PRESSAVG: 3944900 737.348 57.0744 -6.1112 57.0744 251.737 67.3328 3.97937 75.1612 -1040.59 GPRESSAVG: 3944900 729.748 55.4959 -3.13384 47.4704 248.616 69.5395 -0.619324 75.1758 -1044.42 ENERGY: 3944900 6375.6252 12265.6038 5016.8378 264.4699 -113214.9230 1067.3394 0.9414 0.0000 35114.1634 -53109.9422 307.6485 -88224.1056 -52932.6448 309.1128 -12175.4660 210.0687 456917.1487 -17.1677 -22.0171 SMD 3945000 -11.3412 -14.9583 -34.0757 0 0 1.27769 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3945000 -11799 151.368 131.715 151.368 -11818.5 113.18 145.031 110.203 -13132.6 GPRESSURE: 3945000 786.411 15.5593 148.329 160.565 381.092 185.471 280.517 48.2292 -1027.44 PRESSAVG: 3945000 815.126 -32.6275 91.805 -32.6275 310.793 85.8329 104.222 85.4744 -1011.53 GPRESSAVG: 3945000 809.966 -31.6671 96.8096 -29.2349 303.23 80.2517 124.296 76.0337 -1007.67 TIMING: 3945000 CPU: 4158.86, 0.023589/step Wall: 4158.86, 0.023589/step, 0.360387 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3945000 6325.6278 12300.2432 5033.2603 255.9649 -113391.1391 1324.0871 1.7849 0.0000 35059.3440 -53090.8268 307.1682 -88150.1708 -52911.9775 308.9060 -12250.0344 46.6877 457807.9449 38.1312 35.1741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 WRITING COORDINATES TO DCD FILE AT STEP 3945000 WRITING COORDINATES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART VELOCITIES SMD 3945100 -11.261 -14.6919 -34.1833 0 0 38.309 PRESSURE: 3945100 -11649.5 2.43735 -126.737 2.43735 -11897.1 -279.981 -109.788 -286.046 -12889 GPRESSURE: 3945100 447.704 78.9833 -33.0469 314.236 343.293 -110.866 8.65872 -159.679 -976.449 PRESSAVG: 3945100 743.814 -15.7461 79.235 -15.7461 295.317 -18.8332 95.4284 -24.7181 -1057.48 GPRESSAVG: 3945100 751.29 -16.3349 78.9017 -20.0716 297.124 -22.1632 89.0301 -20.0331 -1056.43 ENERGY: 3945100 6286.4986 12361.4894 5048.8909 236.1140 -113435.6780 1267.8155 1.5255 0.0000 35247.3147 -52986.0295 308.8150 -88233.3442 -52790.3645 308.3856 -12145.2123 -61.8172 456970.9520 -6.1151 -2.6722 SMD 3945200 -11.8666 -14.8729 -34.5571 0 0 167.841 PRESSURE: 3945200 -11288.7 -75.1093 -198.091 -75.1093 -11079.7 280.274 -184.65 282.137 -12629.8 GPRESSURE: 3945200 697.272 -65.0632 36.4392 -155.169 713.782 315.981 -20.5778 150.673 -758.281 PRESSAVG: 3945200 580.352 -33.5152 164.153 -33.5152 288.864 51.8915 176.817 46.9826 -882.418 GPRESSAVG: 3945200 571.04 -35.5828 159.734 -25.7154 297.59 55.1381 185.385 53.5976 -883.154 ENERGY: 3945200 6263.2109 12285.3407 5109.1492 239.0430 -113406.0108 1335.5625 1.1052 0.0000 35195.0930 -52977.5064 308.3575 -88172.5995 -52794.7224 309.9763 -11666.0788 217.5908 456437.3080 -4.4007 -4.8414 SMD 3945300 -12.2558 -14.5282 -34.7483 0 0 233.898 PRESSURE: 3945300 -12094.2 167.183 288.989 167.183 -11871.9 -67.1531 306.999 -65.497 -12982.3 GPRESSURE: 3945300 374.384 143.541 303.358 -9.74744 457.802 89.7234 256.466 74.9114 -1199.05 PRESSAVG: 3945300 720.351 -41.9464 146.322 -41.9464 391.693 71.9097 162.189 72.9292 -1037.02 GPRESSAVG: 3945300 728.854 -39.4387 145.803 -43.6936 387.995 74.8309 149.289 69.639 -1039.51 ENERGY: 3945300 6342.1361 12222.4691 5074.9750 232.8604 -113476.3172 1264.6064 2.3217 0.0000 35300.5723 -53036.3762 309.2817 -88336.9485 -52853.3130 308.9687 -12316.1192 -122.2865 457015.2550 25.0066 25.7793 SMD 3945400 -12.1456 -14.4445 -34.6698 0 0 206.275 PRESSURE: 3945400 -11632.3 34.1167 149.953 34.1167 -11534.3 259.649 169.241 255.47 -12212.8 GPRESSURE: 3945400 1040.11 118.929 268.965 59.776 970.718 212.293 300.398 138.537 -395.771 PRESSAVG: 3945400 656.556 -11.0908 177.209 -11.0908 307.095 40.2289 198.206 37.8766 -1029.03 GPRESSAVG: 3945400 666.149 -14.3945 176.87 -10.8914 306.431 40.7463 204.1 28.92 -1032.24 ENERGY: 3945400 6286.1621 12170.6159 5103.3461 243.3267 -113740.6715 1634.1956 2.8349 0.0000 35288.9892 -53011.2011 309.1802 -88300.1903 -52824.9189 309.3797 -11793.1304 538.3520 455655.1549 -21.7921 -19.8864 SMD 3945500 -12.2673 -14.228 -34.6064 0 0 183.928 PRESSURE: 3945500 -11619.6 101.906 -82.9425 101.906 -11426.5 197.772 -59.2191 187.86 -12469.8 GPRESSURE: 3945500 877.719 -40.1505 36.6775 15.5889 713.074 153.037 233.8 99.6794 -618.572 PRESSAVG: 3945500 692.465 -11.4385 196.368 -11.4385 405.452 18.1311 217.965 8.94896 -1022.13 GPRESSAVG: 3945500 682.547 -6.55091 190.156 -10.1851 400.943 17.3258 226.901 8.53754 -1016.93 ENERGY: 3945500 6245.3736 12145.7957 5078.6188 254.5151 -113408.4017 1354.8315 4.0823 0.0000 35234.2317 -53090.9530 308.7004 -88325.1847 -52904.5572 309.0146 -11838.6298 324.0736 457414.5586 25.2630 22.1866 SMD 3945600 -12.6432 -14.3346 -34.6327 0 0 192.702 PRESSURE: 3945600 -12136.6 -160.736 -420.859 -160.736 -12246.3 194.061 -405.613 185.396 -12970.2 GPRESSURE: 3945600 374.071 -235.478 -178.737 -212.737 -136.384 183.899 -446.317 156.079 -1269.5 PRESSAVG: 3945600 623.007 -145.728 47.563 -145.728 367.55 95.0767 65.1781 86.1204 -1065.51 GPRESSAVG: 3945600 621.776 -139.708 50.4865 -155.927 368.918 94.0693 59.9566 83.6188 -1065.17 ENERGY: 3945600 6321.4367 12145.6722 5096.1767 249.6055 -113237.8276 1210.1473 2.7522 0.0000 35092.2049 -53119.8321 307.4561 -88212.0370 -52928.8203 307.6678 -12451.0489 -343.9370 458298.6971 -24.9837 -24.8260 SMD 3945700 -12.2923 -14.9771 -34.4761 0 0 137.962 PRESSURE: 3945700 -11459 66.0624 -120.158 66.0624 -11930.7 193.241 -98.7849 191.11 -12852.9 GPRESSURE: 3945700 938.837 38.6298 -8.06904 93.0144 345.697 -5.45516 -136.164 347.631 -1063.87 PRESSAVG: 3945700 680.73 -12.5815 114.979 -12.5815 317.705 -7.01341 133.541 -12.3766 -984.116 GPRESSAVG: 3945700 689.316 -23.2362 121.469 -8.34136 317.877 -5.14709 129.685 9.60808 -989.379 ENERGY: 3945700 6289.7057 12208.1381 5062.0868 273.2305 -113498.1476 1405.9199 3.9001 0.0000 35248.4624 -53006.7040 308.8251 -88255.1664 -52819.7061 308.9910 -12080.8741 73.5544 456211.8223 4.7731 5.9377 SMD 3945800 -11.8476 -15.0986 -34.0787 0 0 -0.444331 PRESSURE: 3945800 -11410.5 125.588 -79.0227 125.588 -11753.9 50.8714 -65.4749 64.5664 -13369.3 GPRESSURE: 3945800 810.512 189.784 88.9166 103.949 512.707 -37.3276 137.51 1.35406 -1317.59 PRESSAVG: 3945800 853.971 -19.8028 62.5842 -19.8028 419.29 136.747 81.1558 139.966 -1220.46 GPRESSAVG: 3945800 839.971 -8.21686 62.6951 -16.4241 416.954 138.726 78.7456 125.026 -1209.71 ENERGY: 3945800 6361.1457 12181.8230 5150.7551 239.9530 -113459.6321 1234.3690 2.1241 0.0000 35249.7131 -53039.7492 308.8361 -88289.4623 -52856.4169 309.4910 -12177.8871 1.8752 455984.9556 17.6009 15.7398 SMD 3945900 -11.5196 -15.3195 -33.8753 0 0 -71.4515 PRESSURE: 3945900 -11519.7 25.6541 -47.6075 25.6542 -11687.3 111.783 -36.0124 127.715 -12915.2 GPRESSURE: 3945900 621.218 -214.851 -15.6255 3.97764 450.784 -160.43 -41.4129 -15.2214 -908.849 PRESSAVG: 3945900 786.165 78.576 151.283 78.576 381.765 44.1322 160.66 57.9337 -1117.73 GPRESSAVG: 3945900 790.57 66.9561 147.458 81.2747 383.752 51.89 166.624 58.5233 -1122.09 ENERGY: 3945900 6370.9447 12243.0889 5065.9766 236.2552 -113007.6481 923.1574 2.0639 0.0000 35100.4315 -53065.7299 307.5282 -88166.1613 -52887.7489 309.4625 -12040.7445 54.3844 455992.1375 16.7326 17.4124 SMD 3946000 -11.447 -15.2627 -34.417 0 0 116.386 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3946000 -11481.5 -32.4747 145.717 -32.4747 -11657.7 203.284 161.325 214.235 -13586.6 GPRESSURE: 3946000 713.278 -230.403 145.457 -165.379 578.038 95.6888 98.0187 220.12 -1370.4 PRESSAVG: 3946000 718.712 12.9945 122.455 12.9945 449.656 42.1745 136.334 54.6797 -1200.51 GPRESSAVG: 3946000 725.35 10.2841 120.217 5.08507 449.523 37.3511 133.811 52.0575 -1195.37 TIMING: 3946000 CPU: 4182.32, 0.0234547/step Wall: 4182.32, 0.0234547/step, 0.351821 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3946000 6291.5546 12151.8161 5037.0992 238.9787 -113233.5501 1229.5060 1.7781 0.0000 35194.1015 -53088.7158 308.3488 -88282.8173 -52905.0720 308.1924 -12241.9651 -26.3620 455254.6875 -10.7146 -6.8331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3946000 WRITING COORDINATES TO DCD FILE AT STEP 3946000 WRITING COORDINATES TO RESTART FILE AT STEP 3946000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3946000 FINISHED WRITING RESTART VELOCITIES SMD 3946100 -11.8513 -15.2859 -34.6647 0 0 202.076 PRESSURE: 3946100 -11813.7 194.035 448.726 194.035 -12191.9 295.695 466.55 296.639 -12854.9 GPRESSURE: 3946100 380.062 59.4633 201.76 -15.4335 112.111 41.3943 306.355 254.319 -776.685 PRESSAVG: 3946100 754.515 -81.9094 167.385 -81.9094 412.138 25.258 184.381 30.6666 -1117.44 GPRESSAVG: 3946100 751.434 -76.6859 158.608 -86.5957 413.058 26.3064 177.751 35.6871 -1115.23 ENERGY: 3946100 6420.5505 12226.1250 5072.7644 256.9475 -113120.0490 1004.4809 1.8618 0.0000 35084.8578 -53052.4613 307.3917 -88137.3191 -52873.8707 308.6212 -12286.8198 -94.8375 456097.7107 16.4045 16.4198 SMD 3946200 -11.9155 -15.4833 -34.5629 0 0 166.359 PRESSURE: 3946200 -11795.9 53.0195 649.245 53.0195 -11539.9 87.6289 666.236 97.9783 -12915.7 GPRESSURE: 3946200 664.41 34.6176 422.284 -103.211 687.761 148.07 378.057 41.3565 -812.148 PRESSAVG: 3946200 676.458 30.5688 231.77 30.5688 431.651 126.077 251.565 135.722 -1060.2 GPRESSAVG: 3946200 685.81 21.7298 238.379 32.0441 424.262 133.602 252.118 131.51 -1069.33 ENERGY: 3946200 6305.7840 12186.0288 5065.5596 266.8411 -113258.6507 1235.0375 2.5524 0.0000 35197.0914 -52999.7560 308.3750 -88196.8473 -52818.6750 308.7040 -12083.8385 180.0080 455497.7343 15.9698 13.5805 SMD 3946300 -12.2943 -15.876 -34.3363 0 0 87.2915 PRESSURE: 3946300 -11504.2 89.7082 216.795 89.7082 -11340.2 -37.8519 238.634 -17.6414 -13240.6 GPRESSURE: 3946300 1024.92 41.109 83.3434 -85.1765 804.507 -134.797 100.343 191.316 -1069.88 PRESSAVG: 3946300 585.727 -3.944 286.786 -3.944 464.297 57.1666 304.689 70.5763 -1150.4 GPRESSAVG: 3946300 584.057 9.92846 288.253 -6.45802 471.63 48.2944 303.11 86.8483 -1145.55 ENERGY: 3946300 6311.2864 12171.9342 5088.7808 231.4121 -113327.3758 1294.4131 3.3256 0.0000 35230.3132 -52995.9102 308.6661 -88226.2234 -52808.9824 308.9172 -12028.3570 253.1795 456140.5763 -33.4589 -29.9548 SMD 3946400 -12.4872 -15.8452 -34.2733 0 0 65.0627 PRESSURE: 3946400 -12307.2 440.312 285.039 440.312 -11962.5 47.7661 302.645 66.3874 -13775.9 GPRESSURE: 3946400 505.288 122.197 177.715 246.709 -4.00152 130.074 17.3033 177.298 -1459.33 PRESSAVG: 3946400 700.651 105.476 187.076 105.476 481.736 34.2426 207.69 54.2788 -1171.52 GPRESSAVG: 3946400 690.661 103.506 192.503 104.927 479.505 26.9963 203.743 54.3755 -1179.14 ENERGY: 3946400 6262.0552 12176.4344 5123.1626 230.2778 -113299.7577 1089.2760 3.7274 0.0000 35451.1603 -52963.6640 310.6010 -88414.8244 -52768.8834 309.3014 -12681.8577 -319.3463 456569.0352 3.6221 -2.9925 SMD 3946500 -11.9032 -15.4584 -34.0537 0 0 -11.58 PRESSURE: 3946500 -11679.9 59.6408 145.101 59.6408 -11838.6 -117.5 164.035 -100.935 -13362.1 GPRESSURE: 3946500 861.393 -91.0397 38.9703 -3.07552 427.615 1.48048 290.156 145.134 -921.408 PRESSAVG: 3946500 676.57 32.1815 292.454 32.1815 360.99 71.4935 310.451 88.6799 -1128.12 GPRESSAVG: 3946500 680.558 19.9001 285.568 34.4497 364.91 85.6698 318.855 80.8669 -1120.33 ENERGY: 3946500 6360.1629 12214.7606 5031.1671 241.7962 -113451.5353 1394.7888 2.4478 0.0000 35218.2706 -52988.1414 308.5606 -88206.4120 -52811.8381 308.9090 -12293.5165 122.5335 457140.3178 -30.1872 -24.9530 SMD 3946600 -11.602 -15.2968 -34.122 0 0 11.8169 PRESSURE: 3946600 -10950.3 -190.05 160.889 -190.05 -11506.3 -304.75 180.583 -290.908 -13054 GPRESSURE: 3946600 1152.86 -24.5125 146.945 -110.165 649.781 -224.25 454.543 -117.822 -958.4 PRESSAVG: 3946600 728.316 -93.5745 281.833 -93.5745 453.077 64.1058 302.041 80.2698 -1180.75 GPRESSAVG: 3946600 726.384 -84.9848 283.492 -87.935 443.802 55.8536 303.386 87.971 -1186.2 ENERGY: 3946600 6331.3956 12318.2749 5056.4665 236.3329 -113290.3258 1333.2919 3.1547 0.0000 35008.0516 -53003.3576 306.7188 -88011.4093 -52822.5323 308.6966 -11836.8360 281.4151 456995.2859 0.2160 -5.3391 SMD 3946700 -11.6856 -15.0475 -34.3979 0 0 107.32 PRESSURE: 3946700 -11931.5 -87.8122 257.818 -87.8122 -11955.8 -12.8569 262.759 -2.17191 -13767.1 GPRESSURE: 3946700 303.837 -133.176 380.302 -21.5593 18.7244 -72.5476 160.735 -15.9973 -1691.42 PRESSAVG: 3946700 752.648 -96.2361 242.89 -96.2361 474.789 68.9834 254.492 80.3671 -1211.97 GPRESSAVG: 3946700 742.078 -91.8963 248.156 -99.9332 482.687 79.6944 250.408 64.1575 -1211.27 ENERGY: 3946700 6295.9480 12263.5163 5100.8071 256.7598 -113361.5995 1164.9118 1.7852 0.0000 35258.3976 -53019.4737 308.9122 -88277.8713 -52830.3745 309.2009 -12551.4648 -456.2849 457346.5630 5.1561 4.4990 SMD 3946800 -11.829 -15.3226 -34.8636 0 0 268.73 PRESSURE: 3946800 -11093.7 -146.818 431.166 -146.818 -11031.6 208.124 437.705 210.963 -13332.6 GPRESSURE: 3946800 1120.73 -100.354 384.185 -59.929 980.256 139.142 360.464 185.934 -969.983 PRESSAVG: 3946800 766.308 -34.3076 204.039 -34.3076 460.301 90.7472 208.352 94.2214 -1180.46 GPRESSAVG: 3946800 778.125 -36.373 198.224 -36.8555 461.252 85.2122 206.729 99.6743 -1177.1 ENERGY: 3946800 6271.6807 12242.8181 5074.2184 245.1570 -113500.7612 1367.9484 1.3821 0.0000 35237.3092 -53060.2473 308.7274 -88297.5565 -52879.4630 309.3921 -11819.3131 376.9996 456519.1071 15.3812 20.7601 SMD 3946900 -12.2087 -15.7763 -34.5619 0 0 163.571 PRESSURE: 3946900 -11435.4 104.027 270.685 104.027 -11729 300.765 283.308 309.137 -13465.5 GPRESSURE: 3946900 458.709 121.967 151.978 40.2174 221.455 -10.7587 52.6056 -29.1117 -1628.83 PRESSAVG: 3946900 793.124 19.8652 209.868 19.8652 429.817 132.044 222.539 139.504 -1189.62 GPRESSAVG: 3946900 793.436 12.838 211.084 26.3684 425.056 129.451 227.056 129.321 -1193.95 ENERGY: 3946900 6293.2646 12251.0865 5077.5337 261.0680 -113286.2746 1258.8480 1.5820 0.0000 34982.5734 -53160.3185 306.4956 -88142.8919 -52981.9426 308.8612 -12209.9702 -316.2234 456934.7253 11.1069 8.1800 SMD 3947000 -12.2102 -15.8504 -34.0684 0 0 -8.18873 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3947000 -11049.7 -269.324 407.937 -269.324 -11618.4 118.582 429.698 140.185 -13348.7 GPRESSURE: 3947000 1183.95 -198.267 437.813 -238.834 559.742 166.253 213.148 248.309 -1070.99 PRESSAVG: 3947000 882.629 -7.07595 156.466 -7.07595 341.625 141.473 174.845 153.605 -1263.34 GPRESSAVG: 3947000 879.504 -14.5867 149.029 0.132953 349.457 143.523 175.828 169.295 -1262.87 TIMING: 3947000 CPU: 4205.64, 0.0233176/step Wall: 4205.64, 0.0233176/step, 0.343287 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3947000 6370.4974 12107.4726 5094.2635 241.1935 -113609.8955 1374.6094 4.0170 0.0000 35146.7164 -53271.1258 307.9337 -88417.8421 -53094.1119 308.5085 -12005.5744 224.2331 456198.3620 -13.0286 -11.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3947000 WRITING COORDINATES TO DCD FILE AT STEP 3947000 WRITING COORDINATES TO RESTART FILE AT STEP 3947000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3947000 FINISHED WRITING RESTART VELOCITIES SMD 3947100 -12.2172 -16.1585 -33.6421 0 0 -156.65 PRESSURE: 3947100 -11724.8 53.4531 311.497 53.4531 -11803.9 -77.4253 340.153 -68.4606 -13588.6 GPRESSURE: 3947100 577.617 -20.3401 318.138 149.029 425.457 77.5893 198.789 61.7136 -1350.49 PRESSAVG: 3947100 864.242 -92.2897 212.017 -92.2897 493.908 132.905 236.698 150.716 -1310.72 GPRESSAVG: 3947100 861.962 -81.4854 218.924 -95.2538 490.975 136.582 243.515 146.467 -1304.32 ENERGY: 3947100 6336.9015 12086.1177 5128.4237 238.4486 -113457.8299 1188.7039 3.6960 0.0000 35230.8537 -53244.6848 308.6708 -88475.5385 -53060.9222 308.9858 -12372.4607 -115.8038 455759.7210 15.8116 16.2062 SMD 3947200 -12.1172 -16.2393 -34.0199 0 0 -25.7339 PRESSURE: 3947200 -11675.4 -64.0426 174.349 -64.0426 -11875.8 120.982 196.45 118.18 -13418.5 GPRESSURE: 3947200 748.352 52.1313 390.737 62.2602 351.853 134.426 200.325 278.056 -1216.47 PRESSAVG: 3947200 702.567 -40.8839 226.4 -40.8839 491.525 111.613 251.842 117.649 -1163.37 GPRESSAVG: 3947200 702.744 -53.8314 227.664 -39.9483 485.085 113.43 242.445 104.377 -1159.53 ENERGY: 3947200 6255.0062 12243.7454 5105.9803 239.7652 -113529.7358 1254.4043 1.9163 0.0000 35124.1262 -53304.7919 307.7357 -88428.9182 -53119.0486 308.2008 -12323.2251 -38.7547 455483.8480 10.2416 9.4344 SMD 3947300 -12.2262 -16.2188 -33.9417 0 0 -53.2537 PRESSURE: 3947300 -11286.2 -222.138 456.195 -222.138 -11176.5 311.7 475.885 309.802 -12920.9 GPRESSURE: 3947300 1293.9 -129.602 416.035 -267.736 1240.59 75.843 426.925 272.862 -608.434 PRESSAVG: 3947300 826.813 -66.6512 195.298 -66.6512 441.82 31.9746 217.825 26.0368 -1232.55 GPRESSAVG: 3947300 828.382 -61.6658 196.432 -74.7536 441.128 18.0132 224.795 38.7975 -1234.55 ENERGY: 3947300 6314.9005 12223.5733 5098.1136 253.3418 -113716.1167 1596.0502 1.5933 0.0000 34886.2845 -53342.2594 305.6519 -88228.5439 -53161.4642 307.4710 -11794.5228 642.0187 455701.2468 12.0282 11.6528 SMD 3947400 -12.4408 -16.0391 -34.1125 0 0 5.71926 PRESSURE: 3947400 -11363.6 -231.056 123.004 -231.056 -11983.4 339.263 137.492 347.423 -13513.9 GPRESSURE: 3947400 626.839 35.4984 83.1482 29.4447 81.5395 465.787 93.6799 384.287 -1481.98 PRESSAVG: 3947400 810.499 -145.576 290.595 -145.576 269.637 133.119 305.687 139.918 -1161.69 GPRESSAVG: 3947400 804.343 -148.447 281.571 -144.198 274.053 143.32 305.945 136.364 -1167.16 ENERGY: 3947400 6339.6989 12118.0910 5092.9819 273.0711 -113644.3656 1422.2784 1.4002 0.0000 35080.8924 -53315.9516 307.3570 -88396.8439 -53135.5115 308.1534 -12286.9474 -257.8682 455766.7837 -27.1859 -29.5866 SMD 3947500 -12.5912 -16.5674 -34.3275 0 0 80.0656 PRESSURE: 3947500 -11048.5 -74.0993 147.854 -74.0993 -11409.1 190.835 163.526 201.074 -12945.6 GPRESSURE: 3947500 1090.18 -38.65 170.93 -84.1812 419.689 179.363 282.477 213.465 -1151.15 PRESSAVG: 3947500 825.766 -21.9659 166.994 -21.9659 300.437 178.944 182.336 190.997 -1160.06 GPRESSAVG: 3947500 822.455 -13.4318 172.941 -25.3528 297.464 177.578 169.269 185.61 -1160.05 ENERGY: 3947500 6182.1171 12147.8044 5085.2226 231.8323 -113548.2532 1395.5555 1.8858 0.0000 35194.5729 -53309.2628 308.3530 -88503.8356 -53122.8603 307.9942 -11801.0499 119.5719 457048.7788 -11.2868 -13.3755 SMD 3947600 -12.5596 -17.051 -34.3153 0 0 75.5037 PRESSURE: 3947600 -11724.1 124.625 367.613 124.625 -11622.1 227.227 387.634 293.584 -13207.4 GPRESSURE: 3947600 555.382 103.058 215.17 52.7243 224.196 267.401 428.67 283.739 -1250.2 PRESSAVG: 3947600 941.731 -46.271 61.6498 -46.271 267.876 25.1409 76.7476 49.4334 -1148.13 GPRESSAVG: 3947600 954.044 -45.8822 63.1395 -47.0914 261.738 25.515 89.3093 54.1899 -1150.31 ENERGY: 3947600 6386.9525 12058.9138 5053.1442 228.3297 -113317.0490 1160.5423 2.5239 0.0000 35166.4619 -53260.1808 308.1067 -88426.6427 -53073.7015 307.9655 -12184.5649 -156.8733 457580.0210 20.4936 21.8228 SMD 3947700 -11.8744 -16.8622 -33.9869 0 0 -38.9561 PRESSURE: 3947700 -11172.8 -56.2261 302.41 -56.2261 -11717.1 3.76131 312.404 15.8404 -13010.3 GPRESSURE: 3947700 951.696 133.341 252.002 132.997 320.123 143.246 131.728 245.251 -1003.59 PRESSAVG: 3947700 818.794 -113.761 106.978 -113.761 225.887 88.6873 121.078 112.16 -1099.92 GPRESSAVG: 3947700 814.89 -104.766 106.182 -108.041 233.867 89.9321 123.588 108.267 -1101.35 ENERGY: 3947700 6332.6092 12270.7514 4999.5868 235.2298 -113439.9745 1322.3578 1.0569 0.0000 35096.4820 -53181.9006 307.4935 -88278.3825 -52995.5536 308.5953 -11966.7316 89.4103 455812.3447 -18.4142 -17.5314 SMD 3947800 -11.731 -16.2846 -34.1124 0 0 4.30824 PRESSURE: 3947800 -11040.3 -128.941 -54.6849 -128.941 -11557 449.381 -41.2363 456.511 -13605.1 GPRESSURE: 3947800 1121.62 -62.808 49.1941 -141.292 450.147 424.343 -66.3456 394.396 -1338.05 PRESSAVG: 3947800 834.259 -2.26208 33.862 -2.26208 385.258 101.153 45.073 109.913 -1194.39 GPRESSAVG: 3947800 835.386 -11.634 32.3323 -5.9453 385.22 104.009 42.6354 111.655 -1189.98 ENERGY: 3947800 6408.1076 12073.7464 5109.8619 253.4409 -113077.3127 987.8426 0.9169 0.0000 35161.0469 -53082.3495 308.0592 -88243.3964 -52900.1139 308.4808 -12067.4815 77.9063 455888.6819 8.3750 10.2073 SMD 3947900 -11.4645 -15.6324 -34.2076 0 0 37.0452 PRESSURE: 3947900 -11996.9 -265.671 -121.659 -265.671 -11902.4 255.455 -105.247 264.253 -13895.7 GPRESSURE: 3947900 130.446 -387.662 -44.8439 -143.596 -316.725 299.388 125.794 351.08 -1884.1 PRESSAVG: 3947900 757.865 -103.844 136.261 -103.844 365.252 123.682 149.478 131.893 -1117.43 GPRESSAVG: 3947900 755.897 -101.213 141.33 -104.093 373.493 119.358 149.035 127.854 -1116.61 ENERGY: 3947900 6386.8453 12172.1419 5078.7561 240.8132 -113104.5450 896.2025 1.4115 0.0000 35276.6558 -53051.7188 309.0721 -88328.3746 -52867.1158 309.0286 -12598.3225 -690.1261 456426.8134 1.8967 4.2613 SMD 3948000 -11.525 -15.646 -34.2031 0 0 35.1326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3948000 -11296.1 -117.148 62.0552 -117.148 -11276.1 -42.9558 89.9054 -38.0224 -13100.8 GPRESSURE: 3948000 1024.12 83.3977 316.255 -36.3587 698.036 -23.2131 176.458 -17.8724 -839.671 PRESSAVG: 3948000 725.292 -116.001 32.0949 -116.001 412.362 28.0517 54.4601 32.6461 -1110.41 GPRESSAVG: 3948000 737.648 -122.684 25.6998 -113.113 405.253 23.6672 44.4339 33.9334 -1113.18 TIMING: 3948000 CPU: 4228.98, 0.023344/step Wall: 4228.98, 0.023344/step, 0.337191 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3948000 6379.0025 12355.9942 5056.8949 252.4342 -113422.7776 1237.8366 3.1889 0.0000 35088.2985 -53049.1278 307.4218 -88137.4264 -52867.1443 308.2415 -11891.0058 294.1603 455575.4049 9.0829 9.9085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3948000 WRITING COORDINATES TO DCD FILE AT STEP 3948000 WRITING COORDINATES TO RESTART FILE AT STEP 3948000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3948000 FINISHED WRITING RESTART VELOCITIES SMD 3948100 -11.8493 -15.9913 -33.9265 0 0 -61.317 PRESSURE: 3948100 -12120.9 -138.683 -355.82 -138.683 -12685.3 168.655 -329.316 168.849 -14242.4 GPRESSURE: 3948100 340.974 48.3515 -281.101 13.1373 -364.891 -21.4211 -30.6093 -86.4019 -1946.21 PRESSAVG: 3948100 835.928 9.54904 -79.4115 9.54904 323.229 77.7147 -52.9074 78.949 -1183.56 GPRESSAVG: 3948100 828.545 8.95085 -72.553 21.7658 324.393 77.3863 -53.6904 84.7604 -1173.29 ENERGY: 3948100 6396.0343 12123.5086 5065.8945 237.0704 -113091.3280 829.6592 2.9381 0.0000 35351.1213 -53085.1016 309.7245 -88436.2229 -52892.4731 309.0525 -13016.1940 -656.7102 456172.1321 -8.1355 -6.7840 SMD 3948200 -12.4567 -15.9317 -33.768 0 0 -116.724 PRESSURE: 3948200 -10557.4 -340.814 -225.573 -340.814 -11702.5 78.6866 -199.663 87.9896 -12924.8 GPRESSURE: 3948200 1460.09 -219.561 -222.487 -320.181 590.372 -59.7808 -116.764 172.886 -695.912 PRESSAVG: 3948200 937.936 -58.5419 -2.87804 -58.5419 235.75 -0.00107477 22.3317 6.65794 -1209.35 GPRESSAVG: 3948200 932.984 -53.5965 -3.3437 -70.3655 237.473 2.69441 36.1197 8.00418 -1221.05 ENERGY: 3948200 6295.6298 12300.3297 5067.5960 223.6040 -113300.5679 1275.1762 2.9559 0.0000 35093.7346 -53041.5417 307.4695 -88135.2763 -52855.7274 309.5915 -11728.2125 451.5159 455082.7893 -11.8875 -16.8625 LDB: ============= START OF LOAD BALANCING ============== 4241.87 LDB: ============== END OF LOAD BALANCING =============== 4241.87 SMD 3948300 -12.705 -15.9361 -34.1039 0 0 -0.387921 PRESSURE: 3948300 -11287 -156.762 -205.72 -156.762 -11888.5 -260.035 -180.141 -248.355 -13538.1 GPRESSURE: 3948300 989.448 -27.7918 -170.613 21.5274 223.192 -178.082 -20.7525 -64.9916 -1406.61 PRESSAVG: 3948300 914.687 -182.99 35.1687 -182.99 331.989 -83.7931 60.6577 -72.8432 -1220.52 GPRESSAVG: 3948300 911.247 -189.625 35.5261 -178.74 326.299 -76.3382 57.1667 -65.4192 -1224.96 ENERGY: 3948300 6366.1662 12295.3617 5110.3939 244.3213 -113084.1488 977.4238 3.0413 0.0000 35021.8222 -53065.6185 306.8394 -88087.4407 -52877.5809 308.4128 -12237.8717 -64.6549 456828.8593 8.7194 4.1966 LDB: ============= START OF LOAD BALANCING ============== 4244.21 LDB: TIME 4244.21 LOAD: AVG 1.61885 MAX 1.66701 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33292 LDB: TIME 4244.22 LOAD: AVG 1.61885 MAX 1.66701 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33292 LDB: ============== END OF LOAD BALANCING =============== 4244.22 SMD 3948400 -12.538 -16.093 -33.9371 0 0 -58.6866 PRESSURE: 3948400 -11258.2 -488.247 -234.021 -488.247 -12076.4 -230.487 -205.334 -212.925 -13277 GPRESSURE: 3948400 918.194 -316.226 8.81822 -177.075 59.182 -98.9586 14.548 65.3743 -1326.21 PRESSAVG: 3948400 877.42 -178.332 -4.1693 -178.332 178.799 -54.3264 21.2455 -37.9895 -1104.72 GPRESSAVG: 3948400 885.524 -172.518 -10.8995 -178.568 177.928 -55.5129 20.2771 -38.7262 -1096.9 ENERGY: 3948400 6358.3422 12229.9414 5001.9861 224.8888 -113108.6147 1109.5397 4.4352 0.0000 35070.2692 -53109.2119 307.2639 -88179.4811 -52919.0317 308.2325 -12203.8577 -116.2774 457041.0474 -16.1661 -11.1485 SMD 3948500 -12.4715 -15.6232 -33.8054 0 0 -104.772 PRESSURE: 3948500 -11245.2 -464.042 -373.206 -464.042 -11851.3 -20.651 -348.675 -6.60371 -13440.1 GPRESSURE: 3948500 729.033 -289.565 -256.965 -160.631 88.4618 -44.5598 -226.755 128.747 -1304.2 PRESSAVG: 3948500 940.333 -195.137 21.2108 -195.137 331.49 -89.3321 46.1588 -74.7559 -1240.96 GPRESSAVG: 3948500 931.942 -189.794 17.4452 -185.863 326.984 -93.9058 45.8926 -84.2389 -1239.53 ENERGY: 3948500 6392.0237 12146.5119 4997.0709 233.3437 -113048.4704 1010.7997 3.0483 0.0000 35127.1553 -53138.5170 307.7623 -88265.6723 -52962.6428 307.6294 -12178.9051 -162.2362 456859.0196 10.2877 6.4643 SMD 3948600 -11.9229 -15.0382 -34.197 0 0 30.9342 PRESSURE: 3948600 -10593.1 -143.656 -97.0221 -143.656 -11656.5 -443.518 -75.2613 -424.758 -13303.4 GPRESSURE: 3948600 1446.38 -187.02 -69.6817 -197.854 644.874 -268.343 194.513 -189.423 -986.251 PRESSAVG: 3948600 1085.32 -195.092 -6.67127 -195.092 265.789 -47.4327 14.5393 -29.4869 -1354.52 GPRESSAVG: 3948600 1080.61 -203.321 6.13758 -203.153 275.646 -54.8318 6.63976 -26.8929 -1354.37 ENERGY: 3948600 6345.4918 12312.4570 5025.2469 243.0674 -113531.6140 1315.1976 2.9511 0.0000 35065.4357 -53221.7664 307.2215 -88287.2021 -53038.3049 307.6738 -11850.9818 368.3354 455177.2746 -1.1374 0.6278 SMD 3948700 -11.5284 -15.2266 -35.0791 0 0 336.991 PRESSURE: 3948700 -11338.4 -69.0821 -196.481 -69.0821 -12284 -374.814 -169.104 -359.418 -13097.4 GPRESSURE: 3948700 769.991 -63.647 159.72 -88.2724 -1.71917 -292.605 113.091 -164.554 -970.475 PRESSAVG: 3948700 998.131 -140.475 59.1045 -140.475 189.746 -118.458 85.9772 -100.545 -1257.35 GPRESSAVG: 3948700 1005.89 -139.583 56.5746 -143.526 187.968 -109.437 93.9212 -90.6207 -1256.86 ENERGY: 3948700 6354.7818 12305.9522 5068.6938 240.6229 -113199.1499 936.7042 4.1398 0.0000 35107.7955 -53180.4596 307.5927 -88288.2551 -52997.8767 308.3159 -12239.9135 -67.4011 455713.5786 -23.1579 -21.0007 SMD 3948800 -12.1241 -15.1503 -34.7987 0 0 239.242 PRESSURE: 3948800 -11204 -68.1037 -520.649 -68.1037 -12138.7 69.5554 -496.555 86.619 -13148.3 GPRESSURE: 3948800 948.772 132.637 -183.632 -40.2158 235.471 -75.544 -56.5252 165.117 -1142.77 PRESSAVG: 3948800 1022.19 -83.6867 24.9994 -83.6867 225.614 -125.649 48.1709 -110.484 -1218.14 GPRESSAVG: 3948800 1026.3 -67.5466 25.7775 -104.072 222.364 -132.502 40.6799 -113.105 -1219.06 ENERGY: 3948800 6351.7473 12254.3469 5104.5804 263.8786 -113529.8056 1220.7407 3.8238 0.0000 35102.2872 -53228.4009 307.5444 -88330.6881 -53047.7173 308.6398 -12163.6530 13.8237 455002.7118 9.8889 9.8687 SMD 3948900 -12.713 -14.6883 -34.4293 0 0 110.582 PRESSURE: 3948900 -11215.6 -187.038 106.647 -187.038 -12236.6 249.399 126.726 267.816 -13317.8 GPRESSURE: 3948900 1111.32 -58.8408 262.191 -88.4849 285.356 257.479 84.0228 164.759 -1311.98 PRESSAVG: 3948900 933.548 -53.2159 -36.5898 -53.2159 199.388 95.3258 -14.0892 114.938 -1246.48 GPRESSAVG: 3948900 938.367 -66.8907 -37.3044 -28.3599 210.984 96.0428 -18.6728 117.894 -1261.15 ENERGY: 3948900 6366.8684 12195.6136 5030.3214 238.5144 -113232.6542 1020.7023 2.5437 0.0000 35185.4204 -53192.6700 308.2728 -88378.0904 -53006.5876 308.6078 -12256.6459 28.2308 455980.1146 -37.8478 -37.2678 SMD 3949000 -12.9254 -14.5512 -34.3658 0 0 88.1856 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3949000 -11474.6 145.549 -82.6564 145.549 -12128.5 -220.274 -54.5822 -198.6 -13850.4 GPRESSURE: 3949000 844.819 215.541 17.2427 -7.44495 105.918 -207.686 113.756 -281.175 -1399.06 PRESSAVG: 3949000 916.842 -89.219 157.463 -89.219 386.159 -47.4119 182.01 -30.96 -1239.57 GPRESSAVG: 3949000 914.633 -89.6116 156.662 -95.9424 372.579 -36.6799 188.017 -40.6814 -1230.61 TIMING: 3949000 CPU: 4252.45, 0.0234708/step Wall: 4252.45, 0.0234708/step, 0.332503 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3949000 6394.3419 12288.2231 5008.9091 258.5459 -113556.0583 1266.7071 4.3136 0.0000 35150.7444 -53184.2731 307.9690 -88335.0175 -53000.6528 309.1140 -12484.5063 -149.4398 455137.7412 21.1451 18.8671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3949000 WRITING COORDINATES TO DCD FILE AT STEP 3949000 WRITING COORDINATES TO RESTART FILE AT STEP 3949000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3949000 FINISHED WRITING RESTART VELOCITIES SMD 3949100 -12.7995 -14.5347 -34.689 0 0 200.085 PRESSURE: 3949100 -11144.5 -263.425 -340.689 -263.425 -12052.4 -371.287 -317.051 -352.988 -13841.8 GPRESSURE: 3949100 1133.1 -263.339 -24.0498 -149.372 438.063 -125.771 -244.374 -127.562 -1531.6 PRESSAVG: 3949100 966.44 10.4349 25.0186 10.4349 306.317 -123.353 49.0936 -104.337 -1258.94 GPRESSAVG: 3949100 966.135 4.38201 19.9899 10.0912 312.188 -129.556 65.316 -95.7447 -1257.65 ENERGY: 3949100 6415.8575 12219.2524 5064.2566 232.9430 -113590.2329 1378.4270 4.6786 0.0000 35115.6218 -53159.1959 307.6612 -88274.8177 -52972.1592 309.0913 -12346.2158 13.1884 455086.0759 4.6048 6.8918 SMD 3949200 -12.8877 -14.4793 -34.7057 0 0 205.56 PRESSURE: 3949200 -11291.8 -608.858 -18.087 -608.858 -12772.9 -418.125 2.96523 -396.046 -13004.2 GPRESSURE: 3949200 963.376 -425.86 291.701 -334.536 -117.997 -21.6326 60.3362 -233.441 -1182.54 PRESSAVG: 3949200 1017.32 -103.174 44.6376 -103.174 258.519 -44.8766 65.819 -25.7092 -1278.64 GPRESSAVG: 3949200 1014.85 -90.5382 47.6591 -101.469 252.544 -39.8697 62.9114 -22.9292 -1280.51 ENERGY: 3949200 6370.7724 12305.8632 5089.1015 240.9443 -113116.0466 911.6001 6.8334 0.0000 35096.6378 -53094.2939 307.4949 -88190.9317 -52912.5700 308.5571 -12356.2961 -112.3879 455380.9664 -0.9336 -4.3721 SMD 3949300 -13.0075 -14.7091 -34.43 0 0 109.427 PRESSURE: 3949300 -11279.7 28.0728 -83.0034 28.0728 -12590.4 -307.867 -58.136 -299.172 -13388 GPRESSURE: 3949300 903.064 -190.029 36.5058 -186.656 -25.1895 -309.304 166.094 -362.386 -1210.42 PRESSAVG: 3949300 1030.85 -101.718 2.35384 -101.718 175.317 -39.027 22.2422 -25.3445 -1204.69 GPRESSAVG: 3949300 1027.49 -115.911 8.53533 -99.8521 186.678 -37.0451 17.3119 -43.2075 -1202.22 ENERGY: 3949300 6358.6625 12393.8695 5071.3662 242.7195 -113051.2342 879.0867 4.7143 0.0000 35095.0877 -53005.7277 307.4813 -88100.8155 -52817.8123 308.9258 -12419.3245 -110.8476 455125.0083 0.4919 3.9825 SMD 3949400 -12.6633 -14.8964 -34.5047 0 0 135.019 PRESSURE: 3949400 -11652.5 -366.92 97.1769 -366.92 -12162.3 -3.20411 117.509 -2.27189 -13517 GPRESSURE: 3949400 743.32 -442.957 148.303 -313.888 96.0568 -39.863 211.5 28.6714 -1113.38 PRESSAVG: 3949400 904.314 -64.8075 75.2692 -64.8075 308.083 -109.545 95.8841 -107.492 -1210.71 GPRESSAVG: 3949400 911.268 -50.0135 64.625 -64.0129 294.391 -113.034 100.26 -105.548 -1207.72 ENERGY: 3949400 6345.7046 12287.1365 5056.8156 236.5882 -113123.7315 1060.9768 2.9343 0.0000 35020.3873 -53113.1881 306.8269 -88133.5754 -52931.3979 308.9964 -12443.9099 -91.3349 454831.4103 0.5610 -0.6860 SMD 3949500 -11.9291 -15.0445 -34.1991 0 0 28.513 PRESSURE: 3949500 -11338.4 -12.8279 -340.48 -12.8279 -12327.3 -70.9331 -318.336 -57.9871 -13269.6 GPRESSURE: 3949500 722.631 -118.413 -139.424 -28.2372 181.774 19.7478 -121.386 -65.1124 -1373.27 PRESSAVG: 3949500 957.361 -71.3756 42.7368 -71.3756 280.875 17.0601 65.9901 24.8539 -1171.85 GPRESSAVG: 3949500 944.722 -75.1677 52.9036 -82.3732 300.018 16.8737 58.8593 29.2164 -1177.52 ENERGY: 3949500 6321.6815 12272.0410 5104.1145 276.6472 -113386.7682 1088.2755 2.8530 0.0000 35160.4074 -53160.7481 308.0536 -88321.1555 -52974.2224 308.3033 -12311.7660 -156.2871 455226.3916 22.1275 22.4067 SMD 3949600 -11.744 -15.0952 -34.2057 0 0 30.4722 PRESSURE: 3949600 -11825.1 -321.82 -61.7414 -321.82 -12249.6 -91.4595 -41.6564 -74.1385 -13295.5 GPRESSURE: 3949600 750.26 -199.481 38.3507 -7.76852 113.848 41.4414 210.362 -125.037 -1337.46 PRESSAVG: 3949600 924.666 -140.966 50.8565 -140.966 212.601 -40.9463 72.0859 -29.7083 -1158.91 GPRESSAVG: 3949600 926.113 -135.747 49.0466 -138.793 205.047 -35.1708 61.6859 -20.051 -1162.41 ENERGY: 3949600 6433.7530 12221.5340 5073.8765 260.3683 -113584.7524 1257.5062 2.9845 0.0000 35149.1572 -53185.5727 307.9551 -88334.7298 -53004.0406 308.7654 -12456.7329 -157.7850 455134.6234 -7.2137 -10.4160 SMD 3949700 -11.8175 -14.8492 -34.2918 0 0 60.0225 PRESSURE: 3949700 -11630 -463.06 -184.978 -463.06 -12369.8 -36.4105 -168.035 -18.2321 -13310.1 GPRESSURE: 3949700 673.336 -245.149 -147.286 -196.733 204.175 39.0904 31.2247 -78.9783 -1343.26 PRESSAVG: 3949700 867.929 -82.4519 52.652 -82.4519 360.052 12.5524 71.4435 31.8683 -1193.05 GPRESSAVG: 3949700 866.828 -80.6362 52.28 -77.1553 357.281 -1.69223 69.9813 27.9263 -1192.76 ENERGY: 3949700 6321.0146 12255.0719 5090.7266 244.9171 -113425.5960 1065.1539 2.3580 0.0000 35267.8438 -53178.5101 308.9949 -88446.3539 -52990.3120 308.8896 -12436.6335 -155.2487 454934.3833 11.6420 10.4496 SMD 3949800 -12.6146 -14.4642 -34.5082 0 0 134.871 PRESSURE: 3949800 -11432.2 -133.26 121.212 -133.26 -11551.2 350.191 138.882 365.366 -13030.6 GPRESSURE: 3949800 755.575 -136.928 35.4043 34.6079 768.624 234.387 157.769 284.91 -949.44 PRESSAVG: 3949800 912.531 -89.6192 159.959 -89.6192 367.909 -23.5371 176.496 -2.78353 -1207.6 GPRESSAVG: 3949800 916.55 -98.1321 153.871 -84.5898 370.445 -12.625 192.967 -7.90559 -1205.9 ENERGY: 3949800 6280.6811 12213.9719 5112.5208 249.9289 -113306.0558 1135.5534 2.7190 0.0000 35169.6125 -53141.0683 308.1343 -88310.6808 -52954.1428 308.2148 -12004.6541 191.5862 454867.6825 24.2807 27.0307 SMD 3949900 -12.8122 -13.7987 -34.2219 0 0 35.0669 PRESSURE: 3949900 -11471.6 -383.536 381.917 -383.536 -12253.2 -136.492 407.781 -125.833 -13751.7 GPRESSURE: 3949900 625.702 -168.248 231.303 -160.349 135.11 -79.7286 -14.8355 167.483 -1465.71 PRESSAVG: 3949900 744.053 -175.584 176.052 -175.584 398.338 -64.4014 197.623 -54.34 -1189.88 GPRESSAVG: 3949900 742.158 -167.327 181.357 -184.018 399.421 -64.0831 181.282 -49.3529 -1191.37 ENERGY: 3949900 6321.2288 12447.9543 5108.4282 257.6817 -113506.6001 1150.4411 3.4460 0.0000 35102.7355 -53114.6845 307.5483 -88217.4200 -52926.0376 308.7676 -12492.1621 -234.9659 455028.1173 -15.8311 -16.5956 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3950000 -12.919 -14.0086 -33.9405 0 0 -63.0411 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3950000 -11524.5 -273.819 59.1554 -273.819 -12072.6 -346.472 77.4863 -341.985 -13271.3 GPRESSURE: 3950000 437.113 -248.982 133.551 -215.1 432.698 -278.431 423.108 -1.73927 -1232.02 PRESSAVG: 3950000 766.915 -82.2515 157.254 -82.2515 454.866 44.2419 178.798 55.0848 -1173.53 GPRESSAVG: 3950000 759.501 -82.5399 155.328 -81.1092 458.086 32.6228 185.375 58.4791 -1170.64 TIMING: 3950000 CPU: 4275.97, 0.0235178/step Wall: 4275.97, 0.0235178/step, 0.326636 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950000 6339.7808 12245.0787 5083.5433 259.6989 -113042.5366 973.0459 1.6092 0.0000 35014.4509 -53125.3289 306.7748 -88139.7798 -52940.8406 308.6063 -12289.4631 -120.7347 456112.8001 16.0845 15.6476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950000 WRITING COORDINATES TO DCD FILE AT STEP 3950000 WRITING COORDINATES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART VELOCITIES SMD 3950100 -12.8614 -14.5496 -34.0352 0 0 -30.4984 PRESSURE: 3950100 -11339.8 61.2484 29.0879 61.2484 -11913.8 164.736 41.0758 168.412 -13251.5 GPRESSURE: 3950100 966.865 95.1278 64.4179 187.171 278.08 294.423 133.105 166.221 -1290.22 PRESSAVG: 3950100 893.261 -107.601 184.915 -107.601 362.522 -4.76741 200.093 0.0756962 -1250.58 GPRESSAVG: 3950100 897.616 -108.131 181.58 -111.572 355.851 -4.18368 205.577 -4.10006 -1251.89 ENERGY: 3950100 6440.5864 12184.5456 5032.0633 232.7353 -113452.0783 1179.9816 1.1337 0.0000 35192.2357 -53188.7967 308.3325 -88381.0324 -53013.4172 308.4339 -12168.3583 -15.0917 456466.2554 1.7352 0.5262 SMD 3950200 -12.5941 -14.4598 -34.0064 0 0 -40.853 PRESSURE: 3950200 -11031.2 -193.521 -73.9408 -193.521 -11308 203.462 -59.1415 193.994 -12424 GPRESSURE: 3950200 1187.44 -88.8797 92.9906 -45.7384 874.428 219.741 54.3453 324.329 -740.736 PRESSAVG: 3950200 809.447 -106.879 160.064 -106.879 345.421 78.9392 174.116 75.8508 -1208.38 GPRESSAVG: 3950200 811.624 -113.385 173.668 -104.494 347.221 82.1696 158.827 79.3193 -1202.04 ENERGY: 3950200 6331.9566 12260.4468 5070.9892 247.2233 -113475.7524 1442.4183 1.3117 0.0000 34939.4423 -53181.9642 306.1177 -88121.4065 -53004.8567 308.2959 -11587.7077 440.3772 455990.1221 -17.8377 -14.3994 SMD 3950300 -12.9441 -14.7977 -33.777 0 0 -120.899 PRESSURE: 3950300 -11262.5 -48.3357 51.3101 -48.3357 -11752.4 -231.871 75.2462 -242.119 -13417.2 GPRESSURE: 3950300 1014.47 -8.77404 188.756 25.9848 487.074 -173.23 167.647 -170.665 -1186.69 PRESSAVG: 3950300 788.359 -110.801 182.397 -110.801 436.303 -47.8016 203.489 -57.2823 -1180.58 GPRESSAVG: 3950300 792.397 -104.497 170.437 -100.283 425.817 -52.2469 212.495 -50.6239 -1179.75 ENERGY: 3950300 6413.0839 12168.2362 5042.2059 253.4317 -113405.7049 1243.4873 2.6326 0.0000 35089.6740 -53192.9534 307.4339 -88282.6274 -53011.4134 308.2114 -12144.0449 104.9509 455961.4190 14.6945 12.8227 SMD 3950400 -13.5274 -14.4197 -33.6423 0 0 -168.039 PRESSURE: 3950400 -11350.9 -220.9 433.006 -220.9 -12349.5 -21.0821 455.527 -30.1071 -13692.3 GPRESSURE: 3950400 810.25 -243.274 282.683 -106.623 63.5997 114.039 442.921 44.2642 -1300.59 PRESSAVG: 3950400 872.673 -41.2489 243.437 -41.2489 380.672 -27.1055 269.369 -36.3115 -1224.57 GPRESSAVG: 3950400 869.44 -43.6064 248.653 -36.9251 388.59 -23.2704 271.415 -40.6875 -1226.96 ENERGY: 3950400 6386.0862 12404.2419 5055.8310 259.0157 -113648.2845 1299.9436 2.5650 0.0000 35093.9131 -53146.6881 307.4710 -88240.6012 -52963.5162 309.2831 -12464.2270 -142.2469 455809.2629 9.5930 10.3564 SMD 3950500 -13.6978 -13.9715 -33.6065 0 0 -180.831 PRESSURE: 3950500 -11675 -41.9901 431.754 -41.9901 -12128.8 84.8457 457.237 74.7398 -13988.6 GPRESSURE: 3950500 766.142 -114.262 297.465 -89.6306 152.225 98.2897 373.008 240.27 -1779.55 PRESSAVG: 3950500 915.834 -41.8994 237.894 -41.8994 373.214 12.1417 264.703 2.24316 -1362.25 GPRESSAVG: 3950500 916.34 -41.8915 230.379 -53.2427 375.341 4.20615 264.846 -10.3296 -1365.86 ENERGY: 3950500 6364.1715 12219.8807 5113.3305 251.1849 -113144.7944 972.7377 3.3525 0.0000 35145.3998 -53074.7368 307.9221 -88220.1366 -52886.1057 308.1463 -12597.4882 -287.0607 456588.9041 -24.3992 -24.7272 SMD 3950600 -14.0288 -13.4537 -33.3764 0 0 -261.105 PRESSURE: 3950600 -11637.4 -214.752 844.21 -214.752 -12293.1 -100.607 866.765 -106.763 -13598.1 GPRESSURE: 3950600 988.137 -193.605 500.386 -194.42 73.6529 -56.8534 512.734 98.0379 -1220.78 PRESSAVG: 3950600 808.77 27.5781 232.797 27.5781 408.288 12.8432 257.634 3.13149 -1101.13 GPRESSAVG: 3950600 809.778 32.4005 234.704 26.1962 408.676 22.5346 250.884 6.32902 -1103.47 ENERGY: 3950600 6282.1938 12326.7480 5053.8421 249.9701 -113328.0858 1205.5503 2.2094 0.0000 35196.4092 -53011.1629 308.3690 -88207.5721 -52826.7017 309.0933 -12509.5330 -52.9975 456228.4930 38.6434 38.3296 SMD 3950700 -14.5437 -13.2898 -33.3378 0 0 -274.851 PRESSURE: 3950700 -11559.1 77.7983 244.771 77.7983 -12115 315.223 269.797 308.985 -13266 GPRESSURE: 3950700 824.723 3.78236 167.094 27.7097 284.708 49.1169 274.309 276.144 -936.043 PRESSAVG: 3950700 712.073 -1.54829 222.969 -1.54829 386.46 53.6185 247.403 47.5408 -1170.46 GPRESSAVG: 3950700 715.492 -16.717 224.202 12.1486 374.71 56.809 262.636 52.512 -1168.85 ENERGY: 3950700 6284.3563 12219.1023 5051.7521 252.3161 -113507.2901 1406.1334 2.6664 0.0000 35352.2726 -52938.6909 309.7346 -88290.9635 -52751.8656 309.4182 -12313.3524 57.7960 456726.2981 -23.9745 -26.2170 SMD 3950800 -14.3154 -14.0226 -33.7963 0 0 -115.91 PRESSURE: 3950800 -11465.1 320.27 362.737 320.27 -11647.3 304.764 380.985 300.323 -13469.2 GPRESSURE: 3950800 600.84 242.149 279.484 251.421 500.322 150.57 148.514 263.197 -1530.66 PRESSAVG: 3950800 874.637 -10.3487 251.36 -10.3487 343.653 -44.9966 272.85 -47.2579 -1112.67 GPRESSAVG: 3950800 865.736 -0.522306 252.508 -19.6681 345.87 -44.1428 265.945 -51.0073 -1112.39 ENERGY: 3950800 6320.7721 12196.8351 5058.7240 253.1993 -113066.0461 1055.3220 3.0226 0.0000 35211.8247 -52966.3464 308.5041 -88178.1711 -52783.7613 309.9331 -12193.8777 -143.1650 456419.2869 35.2061 33.0734 SMD 3950900 -13.665 -14.175 -33.8674 0 0 -91.5729 PRESSURE: 3950900 -11672.6 -235.174 71.9187 -235.174 -11322.6 -26.8362 96.0611 -29.6277 -13353.3 GPRESSURE: 3950900 624.087 -74.853 171.316 -151.069 423.734 33.801 128.352 -20.3744 -1383.46 PRESSAVG: 3950900 756.814 -36.6221 313.622 -36.6221 495.436 46.6136 332.745 44.3788 -1232.02 GPRESSAVG: 3950900 758.178 -38.3058 318.649 -30.2995 499.508 42.4257 327.167 35.5062 -1232.84 ENERGY: 3950900 6232.7801 12287.8905 5044.5431 256.9781 -112962.1874 940.4702 3.2422 0.0000 35199.5311 -52996.7521 308.3964 -88196.2832 -52807.9168 310.3316 -12116.1701 -111.8807 456814.8362 6.7432 8.2809 SMD 3951000 -13.4345 -13.7923 -33.8056 0 0 -113.378 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3951000 -11263.5 -380.895 -108.055 -380.895 -11501.3 -3.48226 -83.1725 4.35025 -12702.3 GPRESSURE: 3951000 862.942 -149.444 50.9312 -207.887 720.63 -8.39904 -90.491 183.771 -808.799 PRESSAVG: 3951000 752.91 -91.3674 156.398 -91.3674 400.385 92.2793 181.041 91.6573 -1170.71 GPRESSAVG: 3951000 749.733 -89.6804 156.502 -94.8041 405.209 96.2044 189.753 101.649 -1170.05 TIMING: 3951000 CPU: 4299.54, 0.0235715/step Wall: 4299.54, 0.0235715/step, 0.320834 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3951000 6327.5755 12250.9545 5065.7145 237.0034 -113276.7697 1276.1854 3.0978 0.0000 35076.3203 -53039.9182 307.3169 -88116.2385 -52857.6858 308.7573 -11822.3803 258.2577 455791.2718 -5.8053 -5.0345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3951000 WRITING COORDINATES TO DCD FILE AT STEP 3951000 WRITING COORDINATES TO RESTART FILE AT STEP 3951000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3951000 FINISHED WRITING RESTART VELOCITIES SMD 3951100 -13.4347 -13.614 -33.962 0 0 -59.4004 PRESSURE: 3951100 -11244 -507.944 153.351 -507.944 -11623.2 -239.877 179.521 -235.673 -13005.7 GPRESSURE: 3951100 844.847 -171.371 327.593 -230.863 558.842 -141.974 395.373 21.8152 -936.605 PRESSAVG: 3951100 704.141 -197.312 186.316 -197.312 458.728 10.3175 212.04 16.6998 -1112.61 GPRESSAVG: 3951100 710.738 -203.565 181.866 -188.58 453.879 1.26457 212.555 20.1128 -1115.26 ENERGY: 3951100 6338.5415 12139.7567 5062.3892 240.0098 -113025.0864 1015.6111 2.6034 0.0000 35160.0100 -53066.1647 308.0501 -88226.1747 -52882.2499 308.8379 -11957.6389 155.6948 456746.9569 16.7516 16.4522 SMD 3951200 -13.3979 -13.3572 -34.0439 0 0 -31.2928 PRESSURE: 3951200 -11709.5 -85.2776 -378.351 -85.2776 -11863.6 -90.142 -352.278 -85.9727 -13556.4 GPRESSURE: 3951200 577.658 16.2581 -78.8379 -44.7419 318.448 -104.552 -21.8549 -147.565 -1459.46 PRESSAVG: 3951200 748.657 -118.861 53.6978 -118.861 289.98 -32.136 80.4076 -28.1158 -1104.15 GPRESSAVG: 3951200 751.826 -124.381 51.3711 -130.207 299.162 -23.451 76.2427 -46.6957 -1100.83 ENERGY: 3951200 6384.7135 12293.2070 5096.0814 240.0305 -113196.4646 1118.0999 2.5547 0.0000 35070.4465 -52991.3311 307.2654 -88061.7777 -52809.0968 308.8236 -12376.5151 -187.7853 456240.0325 -21.8373 -16.6154 SMD 3951300 -12.9709 -13.331 -34.0866 0 0 -16.798 PRESSURE: 3951300 -11875.5 -28.4552 -285.657 -28.4552 -11768 32.9691 -255.842 27.816 -13455.7 GPRESSURE: 3951300 734.503 -292.042 -114.836 -104.616 373.896 139.029 -19.8692 -0.912018 -1413.35 PRESSAVG: 3951300 804.454 -169.994 17.8218 -169.994 402.744 5.18089 44.952 2.87142 -1194.46 GPRESSAVG: 3951300 805.961 -162.133 24.445 -180.427 396.908 -2.97084 47.881 23.5031 -1185.48 ENERGY: 3951300 6377.1368 12299.5201 5117.7432 227.8388 -113198.9656 986.2050 3.6135 0.0000 35112.4234 -53074.4848 307.6332 -88186.9082 -52892.2317 309.1802 -12366.4082 -101.6511 456437.1784 4.2446 5.7959 SMD 3951400 -13.0754 -13.1437 -33.8429 0 0 -101.81 PRESSURE: 3951400 -11647.3 92.0449 127.856 92.0449 -11555.3 -270.592 150.18 -273.889 -13504.2 GPRESSURE: 3951400 920.033 -77.2485 160.989 12.9581 523.715 -292.363 154.405 -320.027 -1278.75 PRESSAVG: 3951400 768.118 -116.874 176.027 -116.874 393.842 41.1937 200.163 38.9999 -1189.18 GPRESSAVG: 3951400 763.054 -107.537 179.586 -106.35 390.778 48.4092 198.789 31.7399 -1200.91 ENERGY: 3951400 6362.5341 12324.1425 5104.0475 253.9081 -113317.7044 1042.5242 2.4422 0.0000 35229.3578 -52998.7479 308.6577 -88228.1057 -52823.5981 309.2248 -12235.5869 54.9985 456667.4956 -9.0736 -15.6938 SMD 3951500 -12.9965 -13.1457 -33.9654 0 0 -59.6219 PRESSURE: 3951500 -11231.3 -92.7275 36.9892 -92.7275 -11829.1 154.726 61.2739 152.611 -13623.9 GPRESSURE: 3951500 1208.73 -120.381 66.4558 -138.051 416.572 -68.2738 219.324 -20.2356 -1050.16 PRESSAVG: 3951500 866.3 -60.551 113.778 -60.551 418.186 -65.9143 135.229 -70.0139 -1268.89 GPRESSAVG: 3951500 863.192 -68.9141 99.5317 -56.7236 420.051 -76.4678 141.95 -68.4935 -1262.45 ENERGY: 3951500 6415.5314 12148.6534 5053.0839 250.5708 -113276.1180 1090.3385 2.4773 0.0000 35379.8386 -52935.6240 309.9761 -88315.4625 -52755.5464 310.0487 -12228.1014 191.7140 455729.9107 5.1992 6.9311 SMD 3951600 -12.7435 -12.9347 -33.9953 0 0 -49.5815 PRESSURE: 3951600 -11518.9 386.643 392.777 386.643 -11909.2 89.4471 418.823 89.0928 -13210.9 GPRESSURE: 3951600 550.578 333.354 150.018 223.868 282.182 120.987 230.369 109.699 -1227.42 PRESSAVG: 3951600 811.098 -15.6166 262.596 -15.6166 397.128 0.902618 289.26 1.15662 -1242.35 GPRESSAVG: 3951600 807.95 -12.9786 257.176 -25.421 394.382 5.86716 281.565 6.57309 -1245.77 ENERGY: 3951600 6429.2529 12273.1509 5031.2035 232.8135 -113397.1737 1104.5314 3.6967 0.0000 35397.5718 -52924.9530 310.1315 -88322.5248 -52744.3065 310.0767 -12212.9920 -131.5537 455639.8858 -11.3749 -14.4788 SMD 3951700 -12.3953 -13.6646 -34.4145 0 0 95.7135 PRESSURE: 3951700 -11659.9 30.8987 -51.0639 30.8987 -11964.1 -210.494 -22.1191 -211.945 -13225.3 GPRESSURE: 3951700 470.793 77.9077 -67.009 124.04 207.856 19.7604 79.1077 75.373 -1469.82 PRESSAVG: 3951700 867.266 7.98158 155.83 7.98158 421.729 30.3597 183.617 30.6814 -1353.49 GPRESSAVG: 3951700 859.579 1.28467 167.423 17.9328 424.013 41.6189 181.465 34.6156 -1353.68 ENERGY: 3951700 6411.4390 12174.1633 5094.0992 243.4324 -113132.1690 1079.3852 5.1840 0.0000 35202.8663 -52921.5996 308.4256 -88124.4659 -52735.0535 309.8623 -12283.1041 -263.7244 457668.6797 -21.4998 -23.3616 SMD 3951800 -12.7602 -13.9772 -34.4829 0 0 119.114 PRESSURE: 3951800 -10837.1 -290.535 234.021 -290.535 -11430.1 -34.1601 259.491 -39.5842 -13304.4 GPRESSURE: 3951800 1063.35 -196.359 401.05 -224.732 619.678 53.0249 235.043 10.067 -1140.89 PRESSAVG: 3951800 748.024 -58.3561 51.503 -58.3561 364.703 13.2463 79.3318 9.43712 -1180.8 GPRESSAVG: 3951800 759.572 -44.7406 67.4217 -61.2536 366.264 6.07894 82.3333 -1.94438 -1179.02 ENERGY: 3951800 6233.1702 12301.1170 5016.8408 247.3986 -113355.5592 1333.2950 3.7736 0.0000 35389.0465 -52830.9176 310.0568 -88219.9640 -52642.1202 309.2205 -11857.2063 180.7128 456723.0177 -22.6909 -17.7277 SMD 3951900 -12.8816 -13.8173 -34.3811 0 0 83.4128 PRESSURE: 3951900 -11622.4 135.015 352.913 135.015 -11777.8 -72.8974 381.875 -73.1171 -13694.5 GPRESSURE: 3951900 218.675 53.2158 92.5444 -189.147 275.004 0.0174706 220.104 -76.9805 -1485.36 PRESSAVG: 3951900 712.63 -56.1291 262.317 -56.1291 471.999 20.8821 290.579 16.7376 -1187.35 GPRESSAVG: 3951900 712.323 -56.7406 257.282 -67.9674 467.192 20.0231 284.633 16.2224 -1182.73 ENERGY: 3951900 6321.5703 12314.8611 5035.2643 243.9410 -112846.4316 870.9876 4.1942 0.0000 35295.0160 -52760.5972 309.2330 -88055.6132 -52570.0176 310.3381 -12364.8910 -330.5601 457895.2342 -0.9085 -1.0706 SMD 3952000 -12.8303 -13.6861 -34.7596 0 0 214.553 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3952000 -11167.2 -391.528 176.307 -391.528 -12005.3 -15.8535 194.557 -19.5217 -12634.6 GPRESSURE: 3952000 1035.35 -120.747 343.241 -169.908 617.481 148.67 377.079 -6.23028 -482.128 PRESSAVG: 3952000 626.761 -127.625 279.685 -127.625 439.027 63.076 303.619 61.1096 -1118.55 GPRESSAVG: 3952000 632.494 -141.652 279.017 -105.809 439.02 66.028 295.631 62.4098 -1123.24 TIMING: 3952000 CPU: 4323.08, 0.023539/step Wall: 4323.08, 0.023539/step, 0.313853 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3952000 6296.1786 12117.8375 5072.2305 258.6011 -113288.3290 1421.5303 1.7442 0.0000 35388.7157 -52731.4911 310.0539 -88120.2069 -52552.3384 310.0968 -11935.6798 390.2338 455811.2184 -17.5867 -17.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3952000 WRITING COORDINATES TO DCD FILE AT STEP 3952000 WRITING COORDINATES TO RESTART FILE AT STEP 3952000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3952000 FINISHED WRITING RESTART VELOCITIES SMD 3952100 -12.7034 -13.6156 -34.56 0 0 144.853 PRESSURE: 3952100 -11424.7 -99.2967 239.194 -99.2967 -11497.4 -311.127 251.631 -313.888 -12507.1 GPRESSURE: 3952100 861.403 54.0443 168.041 124.049 781.239 -232.208 217.537 -217.727 -805.034 PRESSAVG: 3952100 706.654 -119.258 202.92 -119.258 388.939 20.4691 219.45 15.384 -1084.31 GPRESSAVG: 3952100 708.722 -111.353 196.375 -114.542 395.855 9.90267 229.132 7.61726 -1091.93 ENERGY: 3952100 6395.6910 12279.6259 5099.6653 250.0133 -113053.4264 997.9339 1.4005 0.0000 35327.9378 -52701.1587 309.5214 -88029.0964 -52522.2878 310.4344 -11809.7615 279.2026 455824.9826 3.7611 4.2150 SMD 3952200 -12.4556 -13.1074 -34.1005 0 0 -15.1177 PRESSURE: 3952200 -12033 -335.969 -130.217 -335.969 -12024.6 243.848 -118.042 249.596 -13688.8 GPRESSURE: 3952200 481.278 -283.733 -49.4727 -262.465 78.6021 80.1861 253.457 67.3717 -1666.29 PRESSAVG: 3952200 602.908 -102.066 287.07 -102.066 501.62 4.36379 301.767 5.2153 -1064.4 GPRESSAVG: 3952200 602.59 -106.041 287.198 -111.491 498.408 13.5492 310.898 0.704667 -1062.96 ENERGY: 3952200 6388.1006 12216.8604 5066.1054 256.6242 -113040.3039 1005.6416 1.8612 0.0000 35323.4286 -52781.6819 309.4819 -88105.1105 -52601.8720 311.1534 -12582.1482 -368.8026 455871.6426 13.3770 12.6798 LDB: ============= START OF LOAD BALANCING ============== 4336.05 LDB: ============== END OF LOAD BALANCING =============== 4336.05 SMD 3952300 -12.692 -12.8793 -34.6102 0 0 161.605 PRESSURE: 3952300 -12110.4 -250.015 495.988 -250.015 -11711.9 -12.4739 510.742 -0.0156088 -13960.3 GPRESSURE: 3952300 331.765 10.4538 529.531 22.7812 434.638 -40.9402 472.012 41.6792 -1746.73 PRESSAVG: 3952300 603.796 -54.2089 318.352 -54.2089 572.234 63.5222 331.777 73.2199 -1220.69 GPRESSAVG: 3952300 601.019 -52.6833 316.94 -65.6947 569.653 65.148 325.97 86.873 -1220.68 ENERGY: 3952300 6368.3083 12278.1930 5031.8910 268.0982 -113038.5798 911.9811 2.7730 0.0000 35330.3284 -52847.0067 309.5424 -88177.3351 -52657.7938 310.3377 -12594.2038 -326.7762 455627.5330 -14.8869 -16.6684 LDB: ============= START OF LOAD BALANCING ============== 4338.41 LDB: TIME 4338.42 LOAD: AVG 1.61875 MAX 1.66713 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33143 LDB: TIME 4338.42 LOAD: AVG 1.61875 MAX 1.66713 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33143 LDB: ============== END OF LOAD BALANCING =============== 4338.42 SMD 3952400 -12.7993 -13.3219 -35.0244 0 0 305.142 PRESSURE: 3952400 -11964 -203.411 1024.3 -203.411 -11772.8 -175.468 1036.02 -158.296 -13650.6 GPRESSURE: 3952400 193.312 -89.7192 658.094 -93.8407 282.127 -106.516 855.705 -127.225 -1668.29 PRESSAVG: 3952400 713.317 -88.836 318.137 -88.836 477.527 125.599 332.406 137.857 -1137.88 GPRESSAVG: 3952400 705.623 -95.7251 315.605 -80.6784 474.131 130.77 330.702 137.974 -1128.71 ENERGY: 3952400 6348.1971 12257.6504 5056.8142 238.6377 -112916.2841 836.7993 3.3396 0.0000 35371.4161 -52803.4296 309.9023 -88174.8457 -52617.6409 310.2462 -12462.4593 -397.6158 455904.3635 17.6537 17.0134 SMD 3952500 -13.3394 -12.9898 -34.7195 0 0 198.87 PRESSURE: 3952500 -11239.8 -104.798 303.725 -104.798 -11473.4 52.0807 315.883 63.1936 -12609.2 GPRESSURE: 3952500 1007.3 -116.514 217.539 -237.321 380.164 -30.0306 321.156 -40.2299 -768.541 PRESSAVG: 3952500 643.301 -121.596 310.358 -121.596 523.865 17.1833 320.277 30.1538 -1167.86 GPRESSAVG: 3952500 653.289 -117.879 311.086 -117.139 529.017 -2.70409 325.397 33.2898 -1171.5 ENERGY: 3952500 6426.6276 12239.8168 5035.9642 235.2297 -113135.2159 1042.8561 2.5621 0.0000 35378.9677 -52773.1917 309.9685 -88152.1594 -52593.8169 310.9233 -11774.1157 206.3067 455678.0495 -0.2299 3.6005 SMD 3952600 -13.8619 -12.7961 -34.3385 0 0 66.1805 PRESSURE: 3952600 -11559.5 -32.2522 -21.0743 -32.2522 -11432.6 -86.6474 -12.952 -76.7336 -12276.8 GPRESSURE: 3952600 944.865 -138.556 123.912 -48.9169 831.708 71.6274 143.432 -77.5952 -350.954 PRESSAVG: 3952600 624.308 16.5355 270.752 16.5355 482.634 38.5656 281.538 51.7243 -1115 GPRESSAVG: 3952600 628.674 19.6784 275.923 2.64987 482.999 45.4747 273.756 47.524 -1120.52 ENERGY: 3952600 6398.1582 12255.9453 5058.1602 246.7506 -113398.9953 1437.3318 2.1503 0.0000 35287.4998 -52712.9991 309.1671 -88000.4990 -52531.0336 310.1955 -11756.2683 475.2064 455684.9594 -2.6859 -2.9493 SMD 3952700 -13.9645 -12.3929 -34.0147 0 0 -46.6634 PRESSURE: 3952700 -11424.6 312.027 161.383 312.027 -11799.3 167.424 169.113 175.329 -13286.2 GPRESSURE: 3952700 807.963 -59.0435 193.265 142.533 228.309 75.6257 250.897 -79.0004 -1011.46 PRESSAVG: 3952700 810.445 29.9577 201.968 29.9577 454.565 -67.7678 208.897 -56.6265 -1203.28 GPRESSAVG: 3952700 805.159 28.7359 190.18 32.7801 447.877 -58.9538 217.561 -59.3803 -1190.34 ENERGY: 3952700 6396.8202 12342.7435 5072.6157 234.4199 -113158.3648 1068.3141 0.8397 0.0000 35332.1844 -52710.4273 309.5586 -88042.6117 -52528.9879 310.5740 -12170.0180 8.2705 455529.0900 20.5773 20.8981 SMD 3952800 -13.7157 -12.2313 -34.1858 0 0 12.4483 PRESSURE: 3952800 -10997.1 -48.721 -40.7774 -48.721 -11295.7 -282.023 -32.1501 -279.634 -12724.7 GPRESSURE: 3952800 1277.88 -199.963 101.433 -147.082 769.65 -139.87 93.5892 -211.781 -484.879 PRESSAVG: 3952800 701.953 45.374 120.323 45.374 397.696 -110.28 127.535 -106.076 -1186.51 GPRESSAVG: 3952800 698.594 46.0329 129.37 38.7548 406.24 -108.534 123.825 -98.4761 -1193.69 ENERGY: 3952800 6256.4808 12221.8969 5092.2587 226.4263 -113230.9067 1165.0055 0.5147 0.0000 35604.0127 -52664.3110 311.9402 -88268.3238 -52476.9033 310.1655 -11672.5175 520.8823 455867.1237 -28.9534 -29.6200 SMD 3952900 -12.8704 -12.3456 -33.9947 0 0 -54.2852 PRESSURE: 3952900 -11664.6 345.614 -137.283 345.614 -12009.2 -96.7786 -125.889 -87.0566 -13455.8 GPRESSURE: 3952900 574.298 43.2673 -134.666 -54.7317 -69.9675 -66.0809 6.0414 -102.92 -1265.93 PRESSAVG: 3952900 668.024 -6.83535 90.6979 -6.83535 356.149 -6.05718 100.454 -2.75022 -1018.71 GPRESSAVG: 3952900 670.167 -0.353382 87.6988 3.20495 355.819 -9.93629 104.684 -3.07068 -1020.83 ENERGY: 3952900 6326.9104 12296.1059 5000.3321 233.4748 -112975.1722 1055.7247 1.0905 0.0000 35383.9347 -52677.5991 310.0120 -88061.5338 -52489.7530 310.2234 -12376.5171 -253.8653 456284.0978 1.8205 1.7181 SMD 3953000 -12.2677 -12.1188 -34.0388 0 0 -39.3228 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3953000 -11298.3 231.73 143.014 231.73 -12014.9 -374.626 157.206 -368.196 -13572.6 GPRESSURE: 3953000 816.412 -5.93869 57.8902 -221.923 231.162 -369.31 85.9603 -403.669 -1280.56 PRESSAVG: 3953000 626.156 -26.6938 129.96 -26.6938 360.739 -60.2374 141.877 -54.2717 -1048.24 GPRESSAVG: 3953000 623.217 -30.9723 142.674 -22.7524 353.01 -54.9779 128.694 -60.1087 -1044.31 TIMING: 3953000 CPU: 4346.7, 0.0236226/step Wall: 4346.7, 0.0236226/step, 0.308406 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3953000 6301.8797 12293.0386 5080.0777 279.3544 -112928.1449 1035.3354 1.8064 0.0000 35337.5294 -52599.1233 309.6055 -87936.6527 -52409.5103 310.5764 -12295.2844 -77.6629 456789.6715 -20.4493 -22.6943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3953000 WRITING COORDINATES TO DCD FILE AT STEP 3953000 WRITING COORDINATES TO RESTART FILE AT STEP 3953000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3953000 FINISHED WRITING RESTART VELOCITIES SMD 3953100 -11.7844 -12.4689 -34.1978 0 0 15.5634 PRESSURE: 3953100 -10955.3 92.8822 145.271 92.8822 -11774.9 -94.6059 154.609 -80.7705 -12927.2 GPRESSURE: 3953100 800.532 46.4684 194.848 -87.1952 489.621 -36.4922 124.408 -93.8009 -509.135 PRESSAVG: 3953100 666.559 -6.06077 100.545 -6.06077 335.369 -37.9247 110.387 -25.5189 -1003.27 GPRESSAVG: 3953100 658.799 -4.27273 86.5036 -10.7424 339.955 -36.5984 122.174 -26.0334 -1009.27 ENERGY: 3953100 6375.8689 12158.8632 4992.7318 234.3378 -112885.5990 1044.0191 1.0120 0.0000 35522.5769 -52556.1893 311.2267 -88078.7662 -52373.5771 310.5117 -11885.7712 260.3394 456976.8034 -0.4461 -3.5049 SMD 3953200 -11.5774 -12.9399 -34.2141 0 0 20.8845 PRESSURE: 3953200 -11136.2 -319.066 219.69 -319.066 -12213.6 239.242 237.502 244.811 -13299.9 GPRESSURE: 3953200 842.407 -138.843 284.601 -6.80846 -19.5513 -39.394 123.92 97.8739 -1080.4 PRESSAVG: 3953200 675.456 75.5661 68.0145 75.5661 325.449 -62.9413 81.5822 -54.8273 -1007.61 GPRESSAVG: 3953200 679.265 75.8675 72.9586 86.9871 327.799 -68.339 81.1966 -49.9602 -1006.28 ENERGY: 3953200 6484.9478 12163.2476 5061.7421 257.5128 -113259.4480 1244.9040 1.6472 0.0000 35443.1119 -52602.3346 310.5305 -88045.4464 -52416.1820 310.7479 -12216.5813 -85.8494 457399.0589 -2.2357 0.2616 SMD 3953300 -11.9381 -13.3521 -33.9081 0 0 -85.7708 PRESSURE: 3953300 -11101.2 78.7198 244.874 78.7198 -11686 -317.694 268.632 -310.317 -13271.4 GPRESSURE: 3953300 924.603 211.112 275.734 200.699 289.725 -320.497 259.993 -184.149 -1244.72 PRESSAVG: 3953300 776.054 54.8908 146.105 54.8908 354.744 -33.4448 166.178 -26.6651 -1074.06 GPRESSAVG: 3953300 783.795 56.0415 138.7 51.4341 344.535 -34.9295 169.098 -31.1112 -1074.93 ENERGY: 3953300 6350.6222 12152.0050 5037.8850 226.4898 -113194.7378 1311.3467 2.6189 0.0000 35388.3572 -52725.4130 310.0508 -88113.7702 -52541.5905 310.7577 -12019.5153 -10.1293 457839.0004 18.9139 17.8005 SMD 3953400 -11.9305 -13.2061 -34.2576 0 0 35.2925 PRESSURE: 3953400 -11430.3 -109.066 -56.4788 -109.066 -11649.7 -201.478 -45.2268 -203.246 -13359.4 GPRESSURE: 3953400 607.606 -82.5584 55.4526 -160.87 431.562 -202.534 86.9224 -218.906 -1218.36 PRESSAVG: 3953400 726.809 10.8572 141.339 10.8572 288.233 -103.998 159.317 -101.77 -1002.13 GPRESSAVG: 3953400 720.22 2.37747 148.225 9.02053 297.789 -100.122 156.44 -99.4092 -995.459 ENERGY: 3953400 6425.1988 12218.1951 5097.1303 255.4414 -113365.2968 1373.1252 2.0942 0.0000 35206.1499 -52787.9619 308.4544 -87994.1118 -52599.0707 309.5486 -12146.4391 -59.7312 456833.1700 4.3028 7.5166 SMD 3953500 -12.019 -12.9001 -34.3425 0 0 64.4456 PRESSURE: 3953500 -10857.4 -26.032 294.558 -26.032 -11790.5 -6.48301 302.725 -12.1171 -13188.7 GPRESSURE: 3953500 1388.58 -19.6122 246.334 107.934 432.506 87.4145 367.537 120.34 -901.508 PRESSAVG: 3953500 750.728 22.7182 200.283 22.7182 421.748 -127.796 211.877 -133.25 -1171.9 GPRESSAVG: 3953500 757.019 23.3389 200.845 13.1514 421.442 -130.023 210.994 -134.922 -1176.56 ENERGY: 3953500 6384.8976 12235.7452 5048.3486 247.7727 -113205.5289 1217.7823 1.3075 0.0000 35293.1890 -52776.4862 309.2170 -88069.6752 -52592.0011 309.7769 -11945.5299 306.5276 456808.2585 0.1908 0.6333 SMD 3953600 -12.1638 -12.4004 -34.2605 0 0 35.6231 PRESSURE: 3953600 -11428.3 -423.924 534.583 -423.924 -11974.2 -410.892 544.573 -413.564 -13223.7 GPRESSURE: 3953600 495.805 -257.825 344.345 -342.933 231.708 -184.064 317.29 -211.307 -1081.38 PRESSAVG: 3953600 787.922 40.7289 144.966 40.7289 349.683 -129.406 154.027 -130.085 -1105.55 GPRESSAVG: 3953600 787.618 41.3952 147.981 32.2097 345.847 -125.473 149.565 -119.994 -1107 ENERGY: 3953600 6397.5710 12298.6678 5019.9600 242.6442 -113043.1300 1179.5470 1.6161 0.0000 35261.0404 -52642.0833 308.9353 -87903.1237 -52459.8441 309.8041 -12208.7420 -117.9547 458756.1104 10.6860 8.8230 SMD 3953700 -12.0111 -12.2936 -34.1164 0 0 -14.7911 PRESSURE: 3953700 -11216.6 188.859 364.827 188.859 -11903.2 15.3171 373.159 11.4093 -12785.7 GPRESSURE: 3953700 760.225 29.6653 408.699 114.855 424.036 157.392 481.1 174.377 -1043.12 PRESSAVG: 3953700 709.622 28.3825 275.361 28.3825 278.813 14.9777 284.135 10.5411 -1085.81 GPRESSAVG: 3953700 703.567 34.5053 266.697 32.8563 289.647 18.765 278.096 5.89011 -1092.49 ENERGY: 3953700 6382.4294 12235.0483 5098.5632 247.3204 -113308.0253 1449.1987 0.9756 0.0000 35149.2977 -52745.1918 307.9563 -87894.4896 -52563.2943 309.5222 -11968.4858 47.0458 457354.9003 -32.4596 -33.0912 SMD 3953800 -11.5697 -12.435 -34.0018 0 0 -54.9664 PRESSURE: 3953800 -11595.8 477.415 -156.608 477.415 -11589.6 122.444 -153.24 114.956 -13254 GPRESSURE: 3953800 653.669 42.6347 35.9731 119.181 421.621 30.8745 79.2941 92.7613 -1138.87 PRESSAVG: 3953800 787.38 64.7282 154.366 64.7282 434.441 42.2342 159.352 35.7944 -1184.96 GPRESSAVG: 3953800 789.623 57.2618 164.018 73.2829 425.938 33.4619 160.007 29.1585 -1168.38 ENERGY: 3953800 6355.4182 12171.9716 5079.7256 243.0921 -113297.7687 1340.1156 1.0074 0.0000 35220.9873 -52885.4508 308.5844 -88106.4381 -52702.7593 309.1487 -12146.4988 -21.1918 456881.5119 12.2857 15.7266 SMD 3953900 -11.3078 -12.5715 -33.919 0 0 -84.0818 PRESSURE: 3953900 -11280.5 377.713 -104.003 377.713 -11525.5 60.4534 -102.008 51.3463 -13139.8 GPRESSURE: 3953900 1100.09 163.147 83.3013 70.0763 689.049 20.6703 164.955 14.4569 -882.058 PRESSAVG: 3953900 684.532 86.119 143.363 86.119 520.349 -78.2369 146.17 -85.709 -1125.77 GPRESSAVG: 3953900 690.845 88.3887 139.527 83.9222 518.956 -79.5476 152.344 -78.0119 -1129.75 ENERGY: 3953900 6308.7919 12160.8759 5098.2076 244.2258 -113183.7424 1288.8080 1.5254 0.0000 35104.9055 -52976.4024 307.5673 -88081.3078 -52791.2990 308.9201 -11981.9207 302.3595 456360.9211 26.3709 26.6847 SMD 3954000 -11.2295 -12.6909 -34.1192 0 0 -14.8828 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3954000 -11504.5 198.157 146.522 198.157 -12252.2 261.512 152.841 252.175 -12557.3 GPRESSURE: 3954000 609.863 -136.312 289.67 -153.321 382.917 171.101 194.448 427.297 -707.81 PRESSAVG: 3954000 594.861 28.2476 153.736 28.2476 418.123 -99.0324 157.757 -109.185 -1082.02 GPRESSAVG: 3954000 596.033 23.2643 152.595 25.4229 417.347 -94.1685 157.699 -103.328 -1087 TIMING: 3954000 CPU: 4370.24, 0.023534/step Wall: 4370.24, 0.023534/step, 0.300712 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3954000 6235.9829 12297.3247 5031.4754 245.2190 -113072.5561 1266.6120 0.9656 0.0000 35052.3090 -52942.6676 307.1065 -87994.9766 -52756.3436 308.3286 -12104.6499 94.9900 457483.2614 -23.0106 -24.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3954000 WRITING COORDINATES TO DCD FILE AT STEP 3954000 WRITING COORDINATES TO RESTART FILE AT STEP 3954000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3954000 FINISHED WRITING RESTART VELOCITIES SMD 3954100 -11.2257 -13.3351 -34.3785 0 0 74.8676 PRESSURE: 3954100 -11644.1 614.309 280.624 614.309 -11869.1 -66.1238 291.326 -72.7418 -13051.3 GPRESSURE: 3954100 762.004 89.7004 130.444 210.88 671.516 20.6463 242.299 -115.354 -1048.25 PRESSAVG: 3954100 614.01 50.4531 179.584 50.4531 476.224 -81.1208 185.809 -88.4285 -1092.7 GPRESSAVG: 3954100 605.51 56.8376 174.435 58.3914 483.34 -65.8879 176.698 -101.457 -1092.93 ENERGY: 3954100 6226.2675 12253.3501 5017.8361 260.4388 -113233.7179 1262.5669 1.0482 0.0000 35250.0737 -52962.1366 308.8392 -88212.2103 -52779.0729 308.1803 -12188.1680 128.4220 457043.4059 -0.8232 -1.3591 SMD 3954200 -11.5505 -13.7757 -34.7627 0 0 207.986 PRESSURE: 3954200 -12164.8 343.209 466.035 343.209 -11829.3 -302.254 478.985 -314.231 -13541.6 GPRESSURE: 3954200 278.514 131.282 204.923 176.946 89.843 -231.359 299.829 -56.0073 -1380.13 PRESSAVG: 3954200 574.409 67.4223 199.422 67.4223 452.013 -90.2801 211.471 -99.9206 -1003.07 GPRESSAVG: 3954200 581.087 63.2624 193.862 58.0212 436.19 -105.542 224.868 -90.3355 -998.826 ENERGY: 3954200 6350.4556 12139.8018 5083.2161 252.3295 -113242.9362 1213.8174 1.5136 0.0000 35172.5849 -53029.2173 308.1603 -88201.8023 -52847.3100 309.1312 -12511.9067 -337.2587 457834.9995 7.7834 6.1504 SMD 3954300 -11.1531 -14.0341 -34.5281 0 0 126.153 PRESSURE: 3954300 -11102.6 -201.305 63.9095 -201.305 -11726.5 -339.036 75.3326 -350.889 -12740.9 GPRESSURE: 3954300 893.517 -168.492 -43.0217 -50.8093 195.503 -163.18 -21.1199 -47.7021 -938.281 PRESSAVG: 3954300 695.051 -62.9141 192.594 -62.9141 288.775 -122.463 201.916 -136.863 -996.43 GPRESSAVG: 3954300 691.596 -57.7898 210.873 -56.5622 290.122 -121.452 203.586 -146.95 -1000.9 ENERGY: 3954300 6382.1737 12311.0178 5098.6565 231.1156 -113314.1824 1262.6434 1.5561 0.0000 34987.9421 -53039.0774 306.5426 -88027.0194 -52854.6378 308.5426 -11856.6899 50.2465 457057.1511 -4.2014 -6.3936 SMD 3954400 -11.0514 -14.0848 -34.4236 0 0 89.4964 PRESSURE: 3954400 -10895.3 285.064 271.168 285.064 -11323.7 100.669 280.825 100.017 -12843.2 GPRESSURE: 3954400 1242.4 245.153 118.064 132.096 761.291 198.459 170.138 148.927 -798.67 PRESSAVG: 3954400 830.969 102.811 88.8758 102.811 272.618 -130.663 99.586 -136.148 -1087.24 GPRESSAVG: 3954400 831.945 116.042 89.5603 90.6752 288.325 -133.586 101.689 -132.428 -1089.66 ENERGY: 3954400 6308.4187 12060.0376 5097.5657 267.9811 -113626.9751 1413.9169 1.3116 0.0000 35427.0438 -53050.6996 310.3897 -88477.7434 -52857.7209 309.6868 -11687.4306 401.6731 456908.7606 5.4507 10.2037 SMD 3954500 -10.6291 -13.7505 -34.3282 0 0 56.0066 PRESSURE: 3954500 -11484.6 -315.675 -106.68 -315.675 -11416.2 -384.458 -92.9678 -383.457 -12671.8 GPRESSURE: 3954500 1045.71 -247.683 -22.0118 -241.533 607.693 -371.09 8.01094 -184.687 -805.519 PRESSAVG: 3954500 681.165 -44.6507 175.584 -44.6507 377.538 -123.714 188.868 -118.016 -1094.85 GPRESSAVG: 3954500 682.665 -55.7998 156.796 -32.3986 370.792 -124.652 195.541 -124.556 -1090.77 ENERGY: 3954500 6338.1907 12101.2877 5112.0402 248.3215 -113380.9486 1266.9955 1.2990 0.0000 35179.1533 -53133.6607 308.2179 -88312.8140 -52951.9303 308.4930 -11857.5095 282.6265 456571.4180 -12.0502 -12.4388 SMD 3954600 -10.3654 -13.6622 -34.2592 0 0 31.6698 PRESSURE: 3954600 -11805.7 -295.441 2.31056 -295.441 -11855.2 -93.0023 16.4698 -103.678 -12850.9 GPRESSURE: 3954600 308.735 -0.701074 -6.36241 -217.26 422.705 -138.173 103.989 135.336 -960.421 PRESSAVG: 3954600 671.26 -105.358 142.325 -105.358 309.296 -24.6597 155.906 -28.3987 -975.726 GPRESSAVG: 3954600 674.736 -99.8201 156.581 -116.125 313.376 -24.339 142.956 -26.6629 -969.83 ENERGY: 3954600 6314.5161 12211.2366 5092.6602 247.7563 -113207.4489 1137.4751 1.4851 0.0000 35023.8063 -53178.5132 306.8568 -88202.3195 -52997.8706 307.7877 -12170.6156 -76.3269 457249.6951 1.6098 6.0939 SMD 3954700 -10.4999 -13.3616 -34.5831 0 0 143.846 PRESSURE: 3954700 -12050.2 -374.256 403.751 -374.256 -13100.8 -216.069 410.543 -225.943 -13883.9 GPRESSURE: 3954700 210.115 -196.276 338.701 40.4324 -713.625 -229.706 435.155 78.5275 -1608.99 PRESSAVG: 3954700 661.001 -61.6105 50.1528 -61.6105 244.586 -109.989 60.0448 -122.246 -1041.79 GPRESSAVG: 3954700 652.153 -66.0407 53.8671 -47.9918 247.186 -107.366 65.4806 -113.187 -1044.93 ENERGY: 3954700 6416.5118 12082.0794 5159.9818 247.9611 -112989.0110 764.1985 1.0533 0.0000 35148.8786 -53168.3464 307.9526 -88317.2250 -52987.0309 308.4036 -13011.6107 -704.1675 457381.7591 -45.4020 -48.5300 SMD 3954800 -10.7675 -13.2845 -34.2095 0 0 13.7101 PRESSURE: 3954800 -11763.2 -146.37 248.072 -146.37 -11930.3 -78.1383 249.93 -80.5154 -13325.1 GPRESSURE: 3954800 748.496 -330.261 244.8 -211.781 198.692 -16.4891 319.517 204.588 -1323.76 PRESSAVG: 3954800 830.473 -21.1404 160.772 -21.1404 297.771 -85.816 166.057 -92.1185 -1046.43 GPRESSAVG: 3954800 833.089 -15.8201 150.136 -27.2169 290.542 -75.8886 167.607 -99.533 -1048.36 ENERGY: 3954800 6412.1865 12159.8870 5080.6182 255.8590 -113155.9853 1144.8550 0.9383 0.0000 34971.5391 -53130.1023 306.3989 -88101.6414 -52944.3155 307.5042 -12339.5654 -125.5248 457345.7050 27.2706 25.0908 SMD 3954900 -10.5214 -13.6513 -34.1065 0 0 -22.4198 PRESSURE: 3954900 -11134.4 38.6295 320.711 38.6295 -11341.4 232.142 326.317 242.686 -12657.5 GPRESSURE: 3954900 978.008 80.1387 409.592 -13.443 794.819 188.475 375.888 132.922 -512.434 PRESSAVG: 3954900 739.163 33.0627 209.277 33.0627 323.828 -25.667 212.712 -16.3254 -1108.57 GPRESSAVG: 3954900 742.182 21.3513 213.26 28.0039 323.763 -35.3647 210.176 -8.25807 -1108.01 ENERGY: 3954900 6346.0070 12231.9936 5105.3224 241.9465 -113654.3913 1456.5020 1.0234 0.0000 35160.5013 -53111.0951 308.0544 -88271.5964 -52929.6146 308.2333 -11711.1324 420.1312 456148.5644 -15.1932 -14.0204 SMD 3955000 -10.1894 -14.3004 -33.992 0 0 -62.5415 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3955000 -11258.2 140.657 498.585 140.657 -11653.2 -346.328 501.481 -341.725 -13274.3 GPRESSURE: 3955000 723.513 173.138 365.19 115.045 389.966 -201.677 271.375 -45.3792 -1150.22 PRESSAVG: 3955000 755.096 55.1458 190.784 55.1458 401.624 -4.89075 194.024 2.02191 -1191.09 GPRESSAVG: 3955000 745.46 64.0534 186.842 54.0994 402.062 -1.20845 182.566 0.23659 -1184.02 TIMING: 3955000 CPU: 4393.74, 0.0235065/step Wall: 4393.74, 0.0235065/step, 0.293831 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3955000 6382.2625 12164.5664 5042.1763 241.5416 -113288.0056 1171.0795 0.8300 0.0000 35148.3990 -53137.1504 307.9484 -88285.5493 -52949.4465 309.0189 -12061.9065 -12.2484 456544.3719 -11.4569 -12.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 WRITING COORDINATES TO DCD FILE AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES SMD 3955100 -9.88173 -14.0573 -33.3779 0 0 -276.225 PRESSURE: 3955100 -11252.3 242.434 137.169 242.434 -12076.9 -218.873 146.119 -204.424 -13589.4 GPRESSURE: 3955100 745.989 151.159 201.888 2.08765 -52.7682 -74.844 113.398 69.9374 -1339.83 PRESSAVG: 3955100 813.363 86.135 200.248 86.135 433.86 36.4675 202.411 46.5325 -1184.14 GPRESSAVG: 3955100 814.386 74.1316 196.773 97.8635 438.199 30.7731 210.043 37.1008 -1192.08 ENERGY: 3955100 6462.2890 12146.4927 5029.6806 269.3313 -113483.4698 1203.3772 0.9139 0.0000 35254.4690 -53116.9161 308.8777 -88371.3852 -52927.2967 308.6622 -12306.1732 -215.5353 455773.4412 21.0279 20.1682 SMD 3955200 -9.53759 -13.8683 -33.779 0 0 -137.215 PRESSURE: 3955200 -11607.9 328.464 229.971 328.464 -12350.5 179.732 231.601 196.891 -14057.2 GPRESSURE: 3955200 221.527 7.48475 234.384 33.5769 -397.689 185.697 188.004 192.993 -1926.37 PRESSAVG: 3955200 811.325 70.1482 203.669 70.1482 328.948 5.50065 210.302 20.4753 -1203.12 GPRESSAVG: 3955200 816.055 76.1331 213.203 53.2769 328.925 0.934266 214.124 22.482 -1201.07 ENERGY: 3955200 6366.9203 12154.3555 5051.0229 267.5730 -113073.8954 889.8152 1.2549 0.0000 35216.2369 -53126.7167 308.5428 -88342.9536 -52938.6018 309.0861 -12671.8690 -700.8449 457548.9876 -20.9502 -18.6975 SMD 3955300 -9.21531 -13.9599 -34.301 -0 0 43.7619 PRESSURE: 3955300 -11038.3 44.2468 371.037 44.2468 -11690.4 333.32 379.861 349.655 -12741.4 GPRESSURE: 3955300 1113.68 -14.8106 416.114 16.0536 430.581 213.496 295.69 58.4454 -819.332 PRESSAVG: 3955300 748.026 76.7129 149.531 76.7129 488.563 -33.6097 155.257 -17.136 -1272.14 GPRESSAVG: 3955300 748.777 73.1597 143.141 84.6421 487.785 -27.1256 151.382 -11.5088 -1263.6 ENERGY: 3955300 6302.5097 12195.0755 5017.8146 248.5145 -113459.3422 1229.8428 1.4580 0.0000 35299.5266 -53164.6005 309.2725 -88464.1271 -52977.4160 308.3170 -11823.3707 241.6415 455511.0352 -11.8509 -9.0110 SMD 3955400 -9.24583 -13.974 -34.3777 -0 0 70.0697 PRESSURE: 3955400 -11679.8 239.493 278 239.493 -12088.6 374.127 291.012 377.968 -13541.1 GPRESSURE: 3955400 782.915 72.5222 410.068 -107.906 395.132 300.645 189.15 125.126 -1420.71 PRESSAVG: 3955400 705.376 62.3953 216.378 62.3953 462.298 29.0393 228.593 36.5558 -1183.98 GPRESSAVG: 3955400 710.497 60.5666 217.456 59.1121 463.745 30.7054 228.478 36.575 -1196.44 ENERGY: 3955400 6380.1382 12251.2245 5100.1353 243.9016 -113569.3224 1210.1837 2.2202 0.0000 35257.7202 -53123.7987 308.9062 -88381.5188 -52930.5514 308.8709 -12436.4887 -80.8881 455685.7793 -5.4363 -7.3999 SMD 3955500 -8.95995 -13.9763 -34.2264 -0 0 17.1599 PRESSURE: 3955500 -11690.9 56.3606 464.418 56.3606 -12014.3 106.137 483.558 124.512 -13938.5 GPRESSURE: 3955500 637.864 -63.5703 583.392 -60.0043 254.168 -116.231 338.777 31.9212 -1700.64 PRESSAVG: 3955500 915.533 -1.16757 112.815 -1.16757 437.576 43.144 126.036 54.131 -1354.48 GPRESSAVG: 3955500 911.346 1.35942 118.465 -1.43811 440.772 35.8548 130.327 56.3718 -1355.98 ENERGY: 3955500 6406.7540 12116.6322 5044.4624 281.4624 -113400.0374 1151.7002 3.1318 0.0000 35331.4653 -53064.4292 309.5523 -88395.8945 -52879.3629 309.0983 -12547.8851 -269.5366 456588.2882 -0.4559 -1.2888 SMD 3955600 -8.68578 -13.7006 -34.1628 0 0 -5.28353 PRESSURE: 3955600 -10912 84.6849 256.769 84.6849 -11845.8 221.242 264.695 225.595 -13192.6 GPRESSURE: 3955600 1213.51 -12.7162 57.1976 -10.8603 425.892 219.694 114.63 232.012 -852.566 PRESSAVG: 3955600 947.937 66.427 182.586 66.427 411.064 254.537 196.906 267.434 -1241.28 GPRESSAVG: 3955600 949.595 71.0242 177.892 72.9846 399.487 255.246 195.693 260.768 -1228.19 ENERGY: 3955600 6406.5696 12251.6345 5073.0434 237.1744 -113720.4698 1438.1075 1.0337 0.0000 35254.4084 -53058.4982 308.8772 -88312.9066 -52873.0898 308.7627 -11983.4459 262.2796 456161.9429 39.2397 40.2982 SMD 3955700 -8.6367 -13.9038 -34.2455 -0 0 23.0854 PRESSURE: 3955700 -11397.7 388.233 234.141 388.233 -11627.1 56.8737 241.01 67.0951 -13493 GPRESSURE: 3955700 973.032 257.324 27.4626 134.858 668.876 81.1308 120.171 35.5876 -1127 PRESSAVG: 3955700 711.461 55.5131 106.676 55.5131 405.276 117.681 113.079 124.429 -1241.41 GPRESSAVG: 3955700 702.597 54.3667 97.4514 45.7543 408.517 118.328 115.126 128.155 -1246.9 ENERGY: 3955700 6379.5263 12140.3229 5056.7660 259.7419 -113464.4521 1251.2191 2.2268 0.0000 35272.9723 -53101.6768 309.0398 -88374.6491 -52916.7614 308.7317 -12172.5861 171.6353 456537.9404 -41.5585 -45.2633 SMD 3955800 -8.59949 -14.1192 -34.3217 -0 0 49.2143 PRESSURE: 3955800 -11794 334.976 141.277 334.976 -11775 320.019 154.708 327.8 -13340.7 GPRESSURE: 3955800 374.919 154.723 136.227 166.965 382.578 189.788 302.855 315.779 -1275.22 PRESSAVG: 3955800 812.929 39.6103 132.382 39.6103 466.54 76.8588 141.299 85.9342 -1177.85 GPRESSAVG: 3955800 826.088 44.3983 154.014 40.2026 462.011 81.4411 128.551 74.4184 -1182.17 ENERGY: 3955800 6367.8722 12327.1928 5119.5612 242.3360 -113106.1903 811.9598 2.3325 0.0000 35158.5008 -53076.4350 308.0369 -88234.9357 -52893.2779 308.8933 -12303.2221 -172.5730 456514.2926 33.8736 35.3109 SMD 3955900 -8.93815 -14.3116 -34.38 -0 0 69.1159 PRESSURE: 3955900 -11653.5 -89.1743 -144.06 -89.1743 -11933 44.0274 -135.648 51.2301 -13795.7 GPRESSURE: 3955900 666.235 -439.997 36.9068 -101.098 235.317 5.07743 91.509 187.292 -1529.82 PRESSAVG: 3955900 837.614 -65.3144 59.5925 -65.3144 534.914 39.0246 70.1957 47.773 -1418.62 GPRESSAVG: 3955900 828.367 -73.5239 51.6542 -61.4377 548.895 34.3266 88.3352 57.5909 -1414.8 ENERGY: 3955900 6397.4561 12208.0390 5100.1662 252.0335 -113544.7990 1374.0829 1.4041 0.0000 35147.0279 -53064.5892 307.9364 -88211.6171 -52877.9428 308.9810 -12460.7313 -209.4236 455615.9130 -15.3634 -12.5135 SMD 3956000 -8.7913 -13.9989 -34.1987 -0 0 5.817 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3956000 -11328 142.708 -152.66 142.708 -11734.5 -8.05816 -143.939 -6.31761 -12993.5 GPRESSURE: 3956000 1088.03 131.085 162.555 63.6448 884.553 -89.1299 142.904 -159.515 -806.155 PRESSAVG: 3956000 840.653 -12.0805 183.982 -12.0805 456.281 121.678 194.109 126.461 -1189.46 GPRESSAVG: 3956000 851.357 -13.7312 183.199 -7.16099 451.137 123.969 189.9 126.375 -1193.09 TIMING: 3956000 CPU: 4417.19, 0.0234501/step Wall: 4417.19, 0.0234501/step, 0.286612 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3956000 6312.2348 12105.7051 5088.3000 257.3094 -113449.1550 1166.3362 2.0701 0.0000 35429.2140 -53087.9855 310.4087 -88517.1995 -52901.6692 309.0490 -12018.6555 388.8077 455542.9682 35.8246 36.4667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3956000 WRITING COORDINATES TO DCD FILE AT STEP 3956000 WRITING COORDINATES TO RESTART FILE AT STEP 3956000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3956000 FINISHED WRITING RESTART VELOCITIES SMD 3956100 -8.53956 -13.7737 -34.1749 0 0 -2.8055 PRESSURE: 3956100 -11710.7 -34.0122 -345.569 -34.0122 -11802.8 -93.1956 -344.621 -90.1641 -13072.4 GPRESSURE: 3956100 770.489 78.8521 2.57699 -54.5086 329.784 53.8411 -66.4038 -7.15699 -915.882 PRESSAVG: 3956100 847.564 14.8431 90.5494 14.8431 332.336 4.85332 93.327 8.15409 -1150.35 GPRESSAVG: 3956100 837.359 23.8906 91.517 11.8061 331.142 11.8702 97.8037 12.3268 -1153.53 ENERGY: 3956100 6309.5046 12224.6264 5071.2570 253.1667 -113293.5132 1135.4362 2.9485 0.0000 35246.9105 -53049.6633 308.8115 -88296.5738 -52862.9237 308.8597 -12195.3074 61.4636 455424.5158 9.8488 4.9905 SMD 3956200 -8.42752 -13.6681 -33.9508 0 0 -81.0001 PRESSURE: 3956200 -11466.2 245.39 -39.9152 245.39 -11558.4 165.308 -33.1989 174.396 -12961.8 GPRESSURE: 3956200 956.925 200.867 90.2799 190.529 741.67 163.497 144.738 154.081 -847.566 PRESSAVG: 3956200 819.341 54.8714 108.177 54.8714 305.4 52.2626 112.409 56.8218 -1164.29 GPRESSAVG: 3956200 828.853 59.1614 108.57 56.8688 293.645 39.6168 114.307 62.3313 -1156.47 ENERGY: 3956200 6357.8968 12237.8652 5055.9460 250.1891 -113760.3622 1385.7573 2.6543 0.0000 35382.1828 -53087.8707 309.9967 -88470.0536 -52902.8830 309.3178 -11995.4900 283.6762 453947.4062 -13.1836 -11.3240 LDB: ============= START OF LOAD BALANCING ============== 4430.06 LDB: ============== END OF LOAD BALANCING =============== 4430.06 SMD 3956300 -8.41841 -13.7418 -34.3748 -0 0 65.9276 PRESSURE: 3956300 -12041 -49.7492 324.777 -49.7492 -12613.7 444.651 334.409 448.913 -13690.6 GPRESSURE: 3956300 457.578 23.0938 380.843 -32.5564 -291.605 395.127 366.83 109.299 -1661.32 PRESSAVG: 3956300 924.314 1.13868 148.415 1.13868 238.627 185.061 156.859 193.675 -1056.09 GPRESSAVG: 3956300 918.906 -8.01903 140.586 0.838741 246.873 195.747 161.56 186.695 -1058.56 ENERGY: 3956300 6314.5582 12256.6029 5010.1853 230.0751 -113398.0924 1073.5162 2.0373 0.0000 35382.6894 -53128.4281 310.0011 -88511.1175 -52943.3668 309.0352 -12781.7787 -498.4484 456056.4782 35.6180 35.7404 LDB: ============= START OF LOAD BALANCING ============== 4432.4 LDB: TIME 4432.4 LOAD: AVG 1.61691 MAX 1.67359 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32967 LDB: TIME 4432.4 LOAD: AVG 1.61691 MAX 1.67359 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32967 LDB: ============== END OF LOAD BALANCING =============== 4432.4 SMD 3956400 -8.90321 -13.8983 -34.2607 -0 0 25.9528 PRESSURE: 3956400 -11081.3 -30.8458 195.611 -30.8458 -11699.3 131.166 213.286 134.076 -13666 GPRESSURE: 3956400 1150.68 -173.486 143.234 56.6416 216.116 117.871 275.131 142.613 -1426.08 PRESSAVG: 3956400 826.484 -97.0501 99.9889 -97.0501 246.697 136.563 114.984 138.834 -1042.47 GPRESSAVG: 3956400 830.937 -92.1713 107.858 -99.4291 243.471 120.126 100.231 134.11 -1048.13 ENERGY: 3956400 6326.0094 12194.8849 4995.6374 236.9304 -113549.1206 1435.7664 2.1175 0.0000 35128.8550 -53228.9195 307.7772 -88357.7746 -53041.8006 308.8463 -12148.8616 -19.7628 455663.0592 10.2373 8.7589 SMD 3956500 -9.37732 -13.9588 -33.8727 0 0 -109.186 PRESSURE: 3956500 -11721 -315.226 -390.294 -315.226 -11376.1 14.5168 -369.893 26.3359 -12844.1 GPRESSURE: 3956500 663.296 -40.5064 -290.242 -132.591 417.651 50.483 -114.556 66.5413 -628.957 PRESSAVG: 3956500 785.333 -84.5876 142.445 -84.5876 376.334 162.852 162.35 172.3 -1124.3 GPRESSAVG: 3956500 779.569 -87.4108 141.412 -78.94 380.61 171.75 174.023 179.495 -1118.88 ENERGY: 3956500 6460.4660 12243.4473 5017.1181 242.9409 -113468.5210 1277.8797 3.3960 0.0000 35029.5030 -53193.7700 306.9067 -88223.2730 -53005.1411 308.4733 -11980.4013 150.6636 455725.0350 12.4569 13.7679 SMD 3956600 -9.77785 -14.2805 -33.6328 0 0 -192.876 PRESSURE: 3956600 -12051.2 -363.677 -258.585 -363.677 -11974.3 31.3447 -243.259 42.7635 -13374.3 GPRESSURE: 3956600 517.314 -180.51 45.0599 -288.923 75.1647 -79.293 -205.664 177.51 -1035.71 PRESSAVG: 3956600 738.357 -156.453 19.9287 -156.453 286.538 30.0406 38.1826 43.2523 -1039.11 GPRESSAVG: 3956600 749.395 -143.854 13.6936 -148.371 290.388 27.8051 29.4686 46.3975 -1040.35 ENERGY: 3956600 6420.4200 12048.3047 5073.4978 276.4791 -113606.3507 1412.2807 3.0463 0.0000 35140.3161 -53232.0060 307.8776 -88372.3221 -53047.6334 308.1349 -12466.6171 -147.7432 455205.5022 -4.7369 -0.1884 SMD 3956700 -10.483 -15.4603 -33.8665 0 0 -112.029 PRESSURE: 3956700 -11824 25.1107 95.9862 25.1107 -11968.7 42.1652 111.534 35.2726 -13666.2 GPRESSURE: 3956700 392.74 -55.2579 -57.2669 140.551 135.433 -66.3884 -79.6672 79.1679 -1437.67 PRESSAVG: 3956700 809.323 -148.2 49.012 -148.2 352.809 47.8613 63.4283 51.8718 -1133.86 GPRESSAVG: 3956700 798.978 -164.463 50.2194 -156.815 352.041 50.0572 59.6351 50.6643 -1133.27 ENERGY: 3956700 6420.2482 12259.1144 4967.1092 236.1793 -113482.5949 1190.1476 3.4416 0.0000 35107.7509 -53298.6035 307.5923 -88406.3544 -53113.0478 308.3977 -12486.3218 -303.1655 456257.9746 9.4225 5.9159 SMD 3956800 -10.9092 -16.1837 -34.4055 0 0 74.8664 PRESSURE: 3956800 -11736.8 -62.0005 262.407 -62.0005 -12577.6 264.174 276.131 251.122 -13371 GPRESSURE: 3956800 846.843 -24.2578 152.174 132.209 -23.9359 91.8778 164.34 54.9994 -964.646 PRESSAVG: 3956800 735.138 -147.02 146.891 -147.02 363.844 143.001 163.244 133.381 -1080.84 GPRESSAVG: 3956800 742.326 -135.627 156.294 -157.999 364.162 153.344 164.525 126.725 -1084.9 ENERGY: 3956800 6483.2749 12135.8156 5052.1559 266.9252 -113595.7543 1317.4330 2.6120 0.0000 35011.7837 -53325.7541 306.7515 -88337.5378 -53142.7285 308.3823 -12561.8064 -47.2464 455381.9436 6.0478 7.1944 SMD 3956900 -10.7863 -16.478 -34.5266 0 0 116.572 PRESSURE: 3956900 -11590.9 -159.498 300.199 -159.498 -11952.6 456.5 315.982 446.453 -13203.6 GPRESSURE: 3956900 875.116 -211.649 100.86 -52.0752 364.278 522.89 187.615 275.551 -1203.85 PRESSAVG: 3956900 774.168 -86.7654 91.8348 -86.7654 350.034 97.6073 108.88 86.2491 -1227.76 GPRESSAVG: 3956900 770.629 -94.7187 83.9814 -74.8987 346.336 88.5899 108.641 85.8607 -1227.43 ENERGY: 3956900 6430.9662 12188.0575 5026.1491 257.2097 -113532.0104 1311.4275 2.2855 0.0000 34939.4268 -53376.4881 306.1175 -88315.9149 -53196.0895 307.4182 -12249.0361 11.8466 456359.4688 -34.5184 -36.8206 SMD 3957000 -10.7117 -16.368 -34.7393 0 0 190.132 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3957000 -11501 -228.231 273.752 -228.231 -11744.8 -226.548 295.29 -232.155 -13039.2 GPRESSURE: 3957000 606.447 -242.891 231.15 -236.464 406.971 -33.4414 327.571 -77.4169 -918.193 PRESSAVG: 3957000 758.267 -160.626 158.027 -160.626 448.948 120.695 176.432 112.006 -1231.99 GPRESSAVG: 3957000 754.932 -167.802 157.357 -157.709 445.02 128.447 178.87 112.438 -1232.54 TIMING: 3957000 CPU: 4440.55, 0.0233585/step Wall: 4440.55, 0.0233585/step, 0.279004 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3957000 6406.4381 12213.7087 5007.3970 233.8052 -113504.2714 1141.3584 2.4125 0.0000 35114.3157 -53384.8359 307.6498 -88499.1516 -53199.3422 307.8172 -12094.9929 31.7418 455399.1462 -8.2582 -10.8631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3957000 WRITING COORDINATES TO DCD FILE AT STEP 3957000 WRITING COORDINATES TO RESTART FILE AT STEP 3957000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3957000 FINISHED WRITING RESTART VELOCITIES SMD 3957100 -11.0761 -15.6892 -34.5935 0 0 139.125 PRESSURE: 3957100 -11187.8 -126.007 140.907 -126.007 -12271.9 -97.1183 159.978 -103.063 -13105.9 GPRESSURE: 3957100 926.555 -136.409 165.501 -194.745 281.322 54.4492 315.736 20.6901 -1022.6 PRESSAVG: 3957100 812.048 -94.1194 139.347 -94.1194 339.827 77.2933 160.789 70.0408 -1185.16 GPRESSAVG: 3957100 816.757 -90.7932 153.541 -103.723 340.04 72.3791 156.688 82.9674 -1177.09 ENERGY: 3957100 6374.1112 12282.5343 5020.1249 240.5785 -113775.2217 1382.5076 2.2443 0.0000 35118.3675 -53354.7534 307.6853 -88473.1210 -53174.3990 307.8456 -12188.5321 61.7581 454608.5786 -11.0946 -6.7635 SMD 3957200 -11.3749 -14.7042 -34.5543 0 0 125.163 PRESSURE: 3957200 -11675.5 -169.821 -40.0039 -169.821 -11910.5 -91.912 -30.5611 -103.731 -13117 GPRESSURE: 3957200 819.576 -73.4663 -7.1967 -142.955 760.731 25.2977 -32.9914 64.7063 -1078.08 PRESSAVG: 3957200 823.841 -206.14 137.681 -206.14 443.796 113.178 150.383 101.099 -1226.27 GPRESSAVG: 3957200 819.494 -197.993 129.551 -206.092 449.459 107.477 156.898 99.2054 -1229.68 ENERGY: 3957200 6401.8007 12168.4749 5084.5427 247.3995 -113500.1742 1154.5824 0.9280 0.0000 35082.5233 -53359.9228 307.3712 -88442.4461 -53174.9024 308.1352 -12234.3240 167.4091 455156.0133 13.7907 13.0913 SMD 3957300 -11.8063 -14.5535 -34.02 0 0 -60.7818 PRESSURE: 3957300 -11765.6 -30.6384 189.406 -30.6384 -12294.6 139.289 196.169 124.663 -13437.5 GPRESSURE: 3957300 633.723 -44.0265 308.221 -12.3211 -174.095 151.13 255.642 198.514 -1398.65 PRESSAVG: 3957300 701.918 -142.211 184.012 -142.211 371.631 42.6879 192.073 27.5767 -1068.31 GPRESSAVG: 3957300 707.443 -136.486 173.487 -133.732 361.3 48.6702 193.733 18.8406 -1069.82 ENERGY: 3957300 6452.8526 12236.4206 5051.7418 247.7560 -113696.3252 1275.6772 1.5921 0.0000 35122.6620 -53307.6227 307.7229 -88430.2848 -53121.1466 307.8395 -12499.2417 -313.0065 454826.2253 1.7473 -0.3605 SMD 3957400 -11.831 -14.444 -34.4725 0 0 96.0472 PRESSURE: 3957400 -12077.6 -114.953 15.6785 -114.953 -12024.6 183.051 23.0454 174.776 -13616.9 GPRESSURE: 3957400 363.994 -67.3266 225.43 37.9834 20.0559 77.2175 35.058 101.573 -1454.48 PRESSAVG: 3957400 850.488 -105.294 127.172 -105.294 406.906 41.1409 134.22 31.9981 -1199.57 GPRESSAVG: 3957400 851.954 -111.898 133.419 -110.564 407.473 37.739 132.75 28.9116 -1196.41 ENERGY: 3957400 6334.9371 12180.7254 5039.7060 274.2670 -113407.4223 1062.4310 1.9620 0.0000 35098.3130 -53415.0809 307.5096 -88513.3939 -53228.1381 308.3287 -12573.0187 -356.8087 456116.5059 19.2760 21.0056 SMD 3957500 -11.5646 -13.5929 -34.1188 0 0 -27.1792 PRESSURE: 3957500 -11501.9 -102.043 9.62889 -102.043 -11676.8 0.72479 12.7858 -1.44547 -13089.3 GPRESSURE: 3957500 1038.12 105.422 -4.88882 -39.288 465.631 -54.9951 -109.056 -86.2466 -1055.24 PRESSAVG: 3957500 845.043 -67.4375 63.4776 -67.4375 406.11 -2.40418 70.5374 -6.25463 -1261.32 GPRESSAVG: 3957500 843.724 -59.1828 71.1444 -76.352 416.004 -7.27811 71.0886 -0.310202 -1269.73 ENERGY: 3957500 6358.8525 12224.1744 4993.0061 247.5892 -113719.9074 1228.3811 1.4139 0.0000 35220.4604 -53446.0297 308.5798 -88666.4901 -53256.1807 308.0625 -12089.3382 149.5061 455037.7428 -3.3873 -3.3334 SMD 3957600 -11.3917 -13.5606 -33.889 0 0 -107.346 PRESSURE: 3957600 -11394.5 -32.6193 -43.1949 -32.6193 -11224.3 7.92675 -40.0151 -3.25131 -12976.6 GPRESSURE: 3957600 1256.4 107.726 -114.103 -48.5959 850.467 -139.684 26.1353 -107.616 -1129.85 PRESSAVG: 3957600 655.093 -109.825 13.4933 -109.825 498.073 -2.7884 14.0824 -7.79622 -1160.28 GPRESSAVG: 3957600 650.294 -117.404 4.37103 -96.2543 485.357 2.80695 7.8054 -12.4187 -1149.17 ENERGY: 3957600 6377.9586 12213.8680 4996.2451 240.8917 -113658.5019 1334.3493 0.9106 0.0000 35072.7322 -53421.5465 307.2855 -88494.2787 -53233.9644 307.5772 -11865.1243 325.6743 454991.9987 -2.3726 -4.5079 SMD 3957700 -10.9571 -13.4896 -33.5581 0 0 -222.656 PRESSURE: 3957700 -11511.4 165.702 420.463 165.702 -11598.2 -91.582 430.831 -96.3569 -12793.4 GPRESSURE: 3957700 792.973 197.146 451.041 83.3928 561.323 23.0042 354.259 -79.5483 -813.67 PRESSAVG: 3957700 658.47 -126.036 21.4317 -126.036 444.346 -53.7609 30.1145 -61.8411 -1142.54 GPRESSAVG: 3957700 660.421 -132.941 17.2645 -122.039 444.759 -57.6178 31.819 -61.1773 -1144.33 ENERGY: 3957700 6364.6998 12235.3490 5033.9804 222.5153 -113300.2083 1123.0185 1.4067 0.0000 34835.6280 -53483.6107 305.2081 -88319.2387 -53299.3893 307.6885 -11967.6738 180.2089 454765.6145 -13.2408 -13.0515 SMD 3957800 -11.042 -13.0896 -33.9611 0 0 -82.9766 PRESSURE: 3957800 -11989.5 -106.642 352.58 -106.642 -11702.1 -318.18 365.011 -323.405 -13204.9 GPRESSURE: 3957800 345.327 -43.0101 8.1912 -193.828 370.919 -154.988 136.858 -112.323 -1192.31 PRESSAVG: 3957800 693.373 2.45042 148.939 2.45042 398.883 -87.936 160.023 -90.4701 -1081.01 GPRESSAVG: 3957800 681.762 11.8744 157.838 -6.83683 409.889 -86.9334 158.957 -94.8366 -1089.97 ENERGY: 3957800 6346.4174 12280.5406 5012.9699 248.6059 -113311.9603 872.8040 1.7953 0.0000 35084.2757 -53464.5516 307.3866 -88548.8272 -53272.9264 307.4600 -12298.8258 -158.6866 455904.6875 3.7485 0.5604 SMD 3957900 -11.1751 -12.773 -34.0836 0 0 -40.7912 PRESSURE: 3957900 -11783.7 -16.0893 -141.109 -16.0893 -11662.6 -148.938 -124.95 -161.187 -12816.8 GPRESSURE: 3957900 462.957 -75.7393 -127.845 -6.60153 633.777 -63.2696 28.1594 -82.0265 -828.788 PRESSAVG: 3957900 735.256 -30.7591 90.393 -30.7591 424.375 -55.3723 104.044 -65.7005 -1090.25 GPRESSAVG: 3957900 737.527 -28.9253 84.7672 -37.8284 421.775 -54.9639 104.427 -60.0701 -1080.78 ENERGY: 3957900 6409.7572 12074.1231 5014.7983 258.5126 -113859.0751 1446.8124 2.4200 0.0000 35074.5722 -53578.0795 307.3016 -88652.6517 -53385.2720 307.8456 -12087.6805 89.3155 454511.0721 23.1267 26.1726 SMD 3958000 -11.148 -12.9364 -33.9616 0 0 -83.5044 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3958000 -10872.4 -19.8178 -378.298 -19.8178 -11677.2 -132.019 -363.727 -140.241 -13326.5 GPRESSURE: 3958000 1172.8 -86.8176 -190.756 0.127399 316.571 -109.371 -34.1925 132 -1138.21 PRESSAVG: 3958000 746.469 -107.888 152.502 -107.888 399.51 -2.3769 166.271 -13.4145 -1157.49 GPRESSAVG: 3958000 750.26 -111.322 158.976 -92.3435 400.239 1.20615 172.147 -15.4434 -1155.51 TIMING: 3958000 CPU: 4464, 0.023445/step Wall: 4464, 0.023445/step, 0.273525 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3958000 6297.5432 12112.6862 5057.9261 248.5126 -113623.3098 1254.7963 2.9824 0.0000 35013.4230 -53635.4401 306.7658 -88648.8630 -53457.8182 307.8035 -11958.6840 117.0558 456319.9861 -3.8382 -1.6689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3958000 WRITING COORDINATES TO DCD FILE AT STEP 3958000 WRITING COORDINATES TO RESTART FILE AT STEP 3958000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3958000 FINISHED WRITING RESTART VELOCITIES SMD 3958100 -11.2754 -12.8596 -34.1316 0 0 -24.807 PRESSURE: 3958100 -11533 -290.772 141.824 -290.772 -12264.4 97.9 154.523 107.573 -13840.8 GPRESSURE: 3958100 615.468 -328.28 278.227 -152.453 -64.2495 -181.793 159.586 -65.0244 -1440.48 PRESSAVG: 3958100 666.964 -66.6588 80.9015 -66.6588 435.863 24.2997 97.0522 21.2736 -1056.65 GPRESSAVG: 3958100 675.308 -62.8843 72.1021 -74.2252 423.251 30.234 92.6254 18.6849 -1056.93 ENERGY: 3958100 6451.3901 12170.8285 5018.4977 241.9472 -113643.0710 1137.9627 2.8191 0.0000 34981.0297 -53638.5960 306.4820 -88619.6257 -53456.5652 307.4099 -12546.0666 -296.4191 455819.9035 15.3909 13.8763 SMD 3958200 -12.2311 -13.0889 -34.2223 0 0 6.34406 PRESSURE: 3958200 -11441.1 14.0215 -44.6137 14.0215 -12486 -64.1271 -32.6342 -55.4082 -13362.5 GPRESSURE: 3958200 537.359 -110.401 24.5277 -11.6526 35.3631 -190.249 -71.5686 31.7579 -1011.99 PRESSAVG: 3958200 723.735 -43.4581 -55.2141 -43.4581 372.119 -60.6956 -41.0833 -46.13 -1054.75 GPRESSAVG: 3958200 718.872 -56.0128 -42.9528 -38.0899 385.6 -63.2831 -36.5252 -43.2519 -1059.63 ENERGY: 3958200 6399.3811 12194.3208 4979.2122 246.4321 -113565.0998 1196.5684 2.7166 0.0000 34888.6125 -53657.8562 305.6723 -88546.4687 -53472.5710 307.0788 -12429.8990 -146.4239 455915.2816 13.7024 14.9479 SMD 3958300 -11.9324 -13.0935 -34.4139 0 0 72.5778 PRESSURE: 3958300 -11046.4 -218.373 -272.432 -218.373 -11317.8 -176.444 -257.257 -186.352 -12670.3 GPRESSURE: 3958300 1191.77 -35.1078 -108.926 -44.2759 959.25 -15.3861 -156.757 -24.5081 -653.245 PRESSAVG: 3958300 631.263 -164.189 13.9757 -164.189 316.304 -119.127 28.1859 -120.332 -1031.37 GPRESSAVG: 3958300 636.535 -157.838 9.65367 -178.212 312.405 -119.652 36.7352 -112.268 -1026.73 ENERGY: 3958300 6399.4055 12305.8552 5056.4382 251.7233 -114135.5993 1454.4478 2.9320 0.0000 35144.7100 -53520.0872 307.9161 -88664.7972 -53342.0203 307.4127 -11678.1687 499.2570 454924.1757 -27.9328 -25.9307 SMD 3958400 -11.652 -12.7907 -34.74 0 0 185.511 PRESSURE: 3958400 -12152.5 -232.266 -82.7676 -232.266 -12409.2 -163.53 -64.7048 -160.609 -13541.3 GPRESSURE: 3958400 226.651 -134.261 71.7407 -312.86 -81.4355 59.2211 87.5238 131.385 -1583.93 PRESSAVG: 3958400 679.532 -86.1622 -19.8621 -86.1622 479.994 22.9164 -5.29434 17.0221 -1082.24 GPRESSAVG: 3958400 670.483 -88.0667 -16.7717 -71.5483 478.882 13.5089 -20.7566 17.236 -1085.48 ENERGY: 3958400 6369.0234 12338.0146 4984.3039 242.7324 -113593.9927 977.8177 4.0222 0.0000 35229.6960 -53448.3824 308.6607 -88678.0784 -53260.2158 308.7961 -12700.9831 -479.5699 456665.7180 25.7610 21.2937 SMD 3958500 -12.1145 -12.6539 -34.2071 0 0 0.0346638 PRESSURE: 3958500 -12537.7 364.997 -397.053 364.997 -12508.6 -386.012 -379.546 -384.671 -13399.3 GPRESSURE: 3958500 -31.8645 35.3141 -134.73 52.3224 -10.8199 -386.232 -232.464 -28.9561 -1280.93 PRESSAVG: 3958500 604.158 -101.513 -56.714 -101.513 567.223 -50.8949 -38.7592 -49.7212 -1153.37 GPRESSAVG: 3958500 615.591 -100.397 -49.8061 -117.05 567.664 -44.6163 -39.3042 -53.3201 -1157.69 ENERGY: 3958500 6315.2775 12209.1050 5039.0007 265.3751 -113108.9393 723.5896 4.1837 0.0000 35182.2266 -53370.1810 308.2448 -88552.4077 -53181.2195 308.4924 -12815.2117 -441.2063 456023.8717 6.0048 8.5208 SMD 3958600 -11.4557 -12.2365 -33.6919 0 0 -179.279 PRESSURE: 3958600 -11171.7 -307.977 -359.097 -307.977 -11898.1 -197.55 -352.035 -199.843 -12882 GPRESSURE: 3958600 1111.05 -259.599 21.0325 -286.101 328.059 -143.548 48.1331 -263.868 -763.044 PRESSAVG: 3958600 624.989 -1.20846 -14.522 -1.20846 188.039 -54.5584 -3.77087 -54.8658 -851.145 GPRESSAVG: 3958600 616.544 -4.52336 -21.1699 6.61893 185.787 -51.8692 8.07254 -58.0313 -853.108 ENERGY: 3958600 6396.7994 12182.9913 5107.5097 247.5176 -113664.0073 1178.7029 2.6089 0.0000 35100.8006 -53447.0770 307.5314 -88547.8775 -53269.5878 307.8328 -11983.9580 225.3547 454194.7879 -12.7055 -16.9255 SMD 3958700 -11.6426 -11.5564 -33.7443 0 0 -161.447 PRESSURE: 3958700 -11321.4 210.008 -478.986 210.008 -11918.3 0.544632 -476.256 -3.54974 -13677.8 GPRESSURE: 3958700 905.487 15.1173 -214.33 90.2352 266.022 106.559 -306.362 -23.2605 -1544.49 PRESSAVG: 3958700 719.837 23.0592 47.2838 23.0592 330.946 33.7401 51.9073 29.2961 -1163.12 GPRESSAVG: 3958700 712.971 22.6413 47.051 35.313 334.562 31.4065 52.0957 28.7768 -1149.47 ENERGY: 3958700 6352.3297 12191.4437 5034.6404 243.0549 -113833.9170 1433.0117 2.5045 0.0000 35185.3869 -53391.5453 308.2725 -88576.9321 -53204.5671 307.9510 -12305.8262 -124.3261 454727.5845 -37.4466 -33.9799 SMD 3958800 -12.0753 -11.2796 -33.6092 0 0 -208.703 PRESSURE: 3958800 -10894 64.1835 407.967 64.1835 -11400 -59.6488 420.195 -68.1173 -13352.1 GPRESSURE: 3958800 982.051 -87.7336 447.13 -48.6366 445.397 -142.039 347.935 -30.1953 -1338.9 PRESSAVG: 3958800 776.753 -35.516 98.6935 -35.516 289.005 -20.2568 106.658 -24.912 -1084.87 GPRESSAVG: 3958800 776.475 -28.5811 95.4154 -44.6816 294.441 -19.737 97.7333 -19.7087 -1090.07 ENERGY: 3958800 6284.7921 12259.4852 5024.2675 254.0499 -113491.4704 1117.0617 2.2458 0.0000 35163.5832 -53385.9850 308.0814 -88549.5682 -53194.8594 308.6328 -11882.0010 29.5145 455135.4540 -6.3711 -6.3844 SMD 3958900 -12.4886 -11.2257 -33.2998 0 0 -316.543 PRESSURE: 3958900 -11494.7 -226.171 7.33938 -226.171 -12209.3 -38.0444 23.1663 -41.0394 -13479.1 GPRESSURE: 3958900 693.67 -194.061 108.393 -157.921 24.1082 -81.5911 59.272 -111.259 -1447.24 PRESSAVG: 3958900 824.228 -127.696 152.228 -127.696 357.242 -67.2592 168.44 -70.5016 -1190.6 GPRESSAVG: 3958900 835.312 -133.268 147.627 -123.221 359.743 -70.0639 168.136 -72.0814 -1194.37 ENERGY: 3958900 6325.0304 12243.3960 5074.9518 240.6792 -113602.6429 1060.0372 2.2869 0.0000 35310.3956 -53345.8658 309.3677 -88656.2614 -53157.9219 308.8895 -12394.3342 -243.1533 455763.4893 -3.0447 0.2286 SMD 3959000 -12.0687 -10.8643 -33.9157 0 0 -102.928 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3959000 -11599.7 -86.928 -13.2363 -86.928 -12583.9 144.589 -0.288703 150.119 -13334.6 GPRESSURE: 3959000 806.283 -11.7413 154.127 215.491 91.716 29.2065 130.174 -13.2378 -1417.74 PRESSAVG: 3959000 835.147 -50.1834 -3.03295 -50.1834 229.537 -72.9768 12.0602 -71.7662 -1143.33 GPRESSAVG: 3959000 835.379 -50.0534 3.37836 -57.2874 233.332 -78.4339 17.8866 -66.9207 -1149.14 TIMING: 3959000 CPU: 4487.42, 0.0234232/step Wall: 4487.42, 0.0234232/step, 0.266765 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3959000 6467.4407 12127.1630 5069.0106 242.9519 -113465.6820 1138.2861 2.0215 0.0000 35083.0956 -53335.7126 307.3763 -88418.8082 -53156.6418 308.4799 -12506.0688 -173.2455 456834.6511 -26.2152 -26.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3959000 WRITING COORDINATES TO DCD FILE AT STEP 3959000 WRITING COORDINATES TO RESTART FILE AT STEP 3959000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3959000 FINISHED WRITING RESTART VELOCITIES SMD 3959100 -11.8425 -10.4711 -33.2746 0 0 -325.994 PRESSURE: 3959100 -11759.3 -22.2761 147.418 -22.2761 -12369.6 -170.986 159.063 -171.932 -13415.9 GPRESSURE: 3959100 982.328 9.56187 -54.4774 129.513 357.873 -230.046 -6.4167 -84.8161 -1065.81 PRESSAVG: 3959100 874.803 47.9709 59.861 47.9709 267.382 -122.12 73.1404 -120.999 -1092.28 GPRESSAVG: 3959100 869.298 56.2811 49.7465 48.0288 257.471 -115.142 77.5734 -129.623 -1085.19 ENERGY: 3959100 6307.2524 12236.6669 5009.0863 261.0232 -113672.9637 1312.8055 1.3495 0.0000 35263.7115 -53281.0683 308.9587 -88544.7799 -53091.2080 308.1404 -12514.9223 91.4653 456853.1085 16.6365 13.8581 SMD 3959200 -12.1728 -10.6706 -33.8082 0 0 -140.977 PRESSURE: 3959200 -11615.2 -40.8829 452.121 -40.8829 -12499.4 -424.332 452.725 -429.366 -13998.9 GPRESSURE: 3959200 732.608 184.944 323.965 -7.8603 315.072 -123.567 360.744 -155.789 -1611.29 PRESSAVG: 3959200 837.153 61.1633 80.0511 61.1633 223.078 -108.387 85.6033 -111.384 -1017.53 GPRESSAVG: 3959200 837.692 44.9528 77.3898 67.202 217.325 -106.588 73.2246 -113.949 -1018.68 ENERGY: 3959200 6351.4812 12237.5586 5017.6748 254.1890 -113578.4126 1181.9615 0.9740 0.0000 35194.7378 -53339.8356 308.3544 -88534.5734 -53157.4249 308.4659 -12704.5145 -187.8696 456643.9334 14.2333 12.1142 SMD 3959300 -12.6632 -10.4546 -33.8829 0 0 -115.367 PRESSURE: 3959300 -11474.3 306.205 33.5393 306.205 -11601.2 -428.829 35.309 -420.656 -13786.6 GPRESSURE: 3959300 615.974 209.466 93.8388 119.89 587.617 -136.291 63.0811 -373.478 -1440.56 PRESSAVG: 3959300 853.486 151.961 103.914 151.961 258.447 -100.409 103.265 -97.1174 -1062.7 GPRESSAVG: 3959300 850.561 167.137 110.923 147.788 258.675 -102.729 104.432 -95.9343 -1059.67 ENERGY: 3959300 6372.3851 12096.2691 5027.3860 253.3453 -113281.6901 1114.0805 1.5784 0.0000 35043.1347 -53373.5110 307.0262 -88416.6457 -53195.2491 308.6872 -12287.3818 -78.9907 455946.2543 16.4106 16.5235 SMD 3959400 -12.6812 -10.4497 -33.7947 0 0 -146.359 PRESSURE: 3959400 -11276.8 457.701 508.369 457.701 -11433.6 15.4768 511.405 21.9126 -13444.1 GPRESSURE: 3959400 675.948 124.479 244.962 255.734 369.087 -9.99895 300.466 -111.581 -1378.88 PRESSAVG: 3959400 798.079 105.38 104.565 105.38 279.69 -6.1489 106.036 -1.38971 -1096.89 GPRESSAVG: 3959400 797.737 100.378 103.846 99.685 286.32 -11.4492 112.39 -4.10445 -1099.82 ENERGY: 3959400 6377.2157 12184.1267 5051.3177 228.8585 -113335.6800 1050.2128 2.5539 0.0000 35067.0332 -53374.3615 307.2355 -88441.3948 -53187.4115 307.7501 -12051.4980 -111.2833 455133.2200 -6.3746 -5.2550 SMD 3959500 -12.2546 -11.2714 -33.7276 0 0 -170.016 PRESSURE: 3959500 -11562.3 -269.405 198.3 -269.405 -11856.3 -255.033 202.555 -253.414 -13440.4 GPRESSURE: 3959500 531.95 -160.278 261.23 -122.702 105.043 -186.493 -105.613 -311.181 -1362.37 PRESSAVG: 3959500 742.806 31.5948 159.962 31.5948 353.662 7.49092 162.444 8.21053 -1112.73 GPRESSAVG: 3959500 752.898 22.8426 157.527 38.4159 346.663 6.55436 164.596 11.1148 -1111.42 ENERGY: 3959500 6415.2018 12197.2204 5088.9906 237.8824 -113727.1150 1273.2195 1.9633 0.0000 35211.6706 -53300.9664 308.5028 -88512.6370 -53114.8627 308.5959 -12286.3064 -241.7921 455890.9647 -5.4220 -3.9521 SMD 3959600 -12.306 -11.3057 -33.9397 0 0 -96.6744 PRESSURE: 3959600 -11229.7 -146.116 276.376 -146.116 -11768 -113.266 280.037 -114.66 -13605.3 GPRESSURE: 3959600 888.466 -10.0939 18.4654 -223.055 625.562 -142.002 63.7141 -69.9226 -1188.85 PRESSAVG: 3959600 814.018 34.3316 66.554 34.3316 298.621 107.759 71.7038 112.119 -1045.34 GPRESSAVG: 3959600 815.364 41.3751 63.6498 32.4587 302.949 110.032 62.9948 113.428 -1039.28 ENERGY: 3959600 6363.0526 12181.7066 5090.7358 255.6747 -113640.5073 1359.2682 2.4406 0.0000 35114.1608 -53273.4680 307.6484 -88387.6288 -53091.7455 308.7710 -12200.9972 108.3927 454802.8473 22.4333 26.3448 SMD 3959700 -12.3051 -11.1999 -33.9125 0 0 -106.49 PRESSURE: 3959700 -11784.5 -68.9405 226.807 -68.9405 -12480 -101.198 226.512 -100.604 -13496.8 GPRESSURE: 3959700 881.185 -94.4409 180.063 -57.3491 323.801 -242.004 -5.05581 -166.601 -1177.13 PRESSAVG: 3959700 796.161 -16.4392 82.7807 -16.4392 432.732 -58.9186 82.2085 -60.4218 -1180.83 GPRESSAVG: 3959700 793.604 -15.6605 88.1359 -7.45081 432.619 -47.8743 83.4413 -62.9935 -1184.38 ENERGY: 3959700 6320.1943 12174.5993 5095.9065 249.3751 -113182.1760 1046.3444 1.4253 0.0000 34984.5626 -53309.7685 306.5130 -88294.3312 -53124.9036 307.9041 -12587.1044 9.2841 456074.7460 16.0225 13.9461 SMD 3959800 -12.3959 -11.086 -33.8932 0 0 -113.535 PRESSURE: 3959800 -11492.1 46.114 282.998 46.114 -11781.8 -49.684 280.55 -45.8884 -12926.7 GPRESSURE: 3959800 1110.37 -235.649 414.065 -104.576 649.81 -33.4084 215.231 28.6924 -826.785 PRESSAVG: 3959800 801.574 42.5852 203.223 42.5852 325.197 55.4525 201.434 55.121 -1092.31 GPRESSAVG: 3959800 798.849 46.3981 207.382 25.1018 323.58 48.4235 196.506 62.6237 -1101.94 ENERGY: 3959800 6385.2243 12208.5713 5040.0427 245.9597 -113703.2426 1406.4588 2.5671 0.0000 35104.1038 -53310.3149 307.5603 -88414.4187 -53131.7264 307.7153 -12066.8353 311.1314 455191.6432 11.4871 6.8306 SMD 3959900 -12.3202 -11.1933 -34.0028 0 0 -75.8071 PRESSURE: 3959900 -11824.6 -220.273 -130.644 -220.273 -12302.7 -42.213 -133.946 -40.0233 -13514.5 GPRESSURE: 3959900 429.95 -292.166 -71.8485 -223.343 -239.524 226.866 140.309 66.0377 -1653.97 PRESSAVG: 3959900 862.012 -99.2022 123.59 -99.2022 299.918 11.3369 119.342 15.8848 -1134.41 GPRESSAVG: 3959900 863.766 -109.821 119.295 -90.2841 293.364 17.2831 123.389 12.7507 -1133.94 ENERGY: 3959900 6423.8044 12423.5359 5083.9700 228.9762 -113602.8439 1122.5924 1.7927 0.0000 35033.5631 -53284.6094 306.9423 -88318.1725 -53094.7973 308.7838 -12547.2463 -487.8484 456016.1196 9.1735 7.7314 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3960000 -12.2233 -10.7262 -33.958 0 0 -91.7011 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3960000 -11788.6 -469.176 648.189 -469.176 -11468.2 -104.009 647.106 -105.348 -13088.6 GPRESSURE: 3960000 782.067 -190.943 445.339 -325.85 371.688 135.612 630.118 -18.9032 -948.316 PRESSAVG: 3960000 735.651 -112.257 189.242 -112.257 406.81 3.47326 186.583 3.37308 -1151.01 GPRESSAVG: 3960000 746.676 -105.258 188.889 -108.286 405.44 -4.47421 193.633 -2.9955 -1151.65 TIMING: 3960000 CPU: 4510.93, 0.0235091/step Wall: 4510.93, 0.0235091/step, 0.261213 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960000 6318.0197 12287.4517 5076.9710 241.0117 -113649.9522 1193.9710 1.4746 0.0000 35302.6780 -53228.3744 309.3001 -88531.0523 -53039.4215 309.4572 -12115.1166 68.4801 455856.0855 -2.8493 0.1552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 WRITING COORDINATES TO DCD FILE AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES SMD 3960100 -12.1579 -10.5876 -33.5433 0 0 -236.117 PRESSURE: 3960100 -11225.5 -383.283 24.5336 -383.283 -11077 -166.798 23.6944 -162.259 -13167.1 GPRESSURE: 3960100 1082.91 -385.383 112.62 -371.142 567.525 -4.7869 57.6554 -17.5284 -722.973 PRESSAVG: 3960100 673.709 -193.513 193.814 -193.513 369.562 -32.9624 195.393 -34.1434 -1095.04 GPRESSAVG: 3960100 664.472 -187.234 199.367 -202.601 364.539 -28.6746 195.277 -20.841 -1095.89 ENERGY: 3960100 6337.0645 12244.4836 5009.6825 238.5963 -113245.5327 1155.3801 0.5497 0.0000 35101.0720 -53158.7041 307.5338 -88259.7761 -52977.6514 309.0110 -11823.2072 309.1543 456214.1671 -17.2576 -22.2940 SMD 3960200 -11.9502 -10.2855 -33.7774 0 0 -155.139 PRESSURE: 3960200 -11414.8 -214.711 446.551 -214.711 -11923.8 -135.605 444.192 -122.893 -13357.4 GPRESSURE: 3960200 864.297 -127.672 298.6 -172.766 42.1455 -4.01077 349.363 113.904 -1072.84 PRESSAVG: 3960200 651.104 -5.25946 230.45 -5.25946 340.403 62.3512 227.515 71.4093 -999.952 GPRESSAVG: 3960200 650.589 -16.4315 230.789 10.3271 357.88 59.4937 214.263 63.9625 -1001.07 ENERGY: 3960200 6394.7560 12235.8884 5031.5530 243.3505 -113527.6197 1276.0863 0.8597 0.0000 35134.3221 -53210.8039 307.8251 -88345.1259 -53023.4079 308.4185 -12231.9890 -55.4665 456115.4538 -2.8150 2.4648 LDB: ============= START OF LOAD BALANCING ============== 4523.81 LDB: ============== END OF LOAD BALANCING =============== 4523.81 SMD 3960300 -11.77 -10.7521 -33.8776 0 0 -120.694 PRESSURE: 3960300 -11078.9 -86.5033 -376.416 -86.5033 -12149.2 80.0179 -371.983 96.1852 -13174.4 GPRESSURE: 3960300 1110.5 -113.692 -140.52 -85.7969 161.487 179.418 -31.2325 169.608 -1061.99 PRESSAVG: 3960300 781.36 -34.2651 153.775 -34.2651 315.868 -5.86206 157.767 7.56311 -1111.44 GPRESSAVG: 3960300 782.465 -33.9541 151.438 -33.151 320.101 -10.6981 167.07 5.32979 -1107.94 ENERGY: 3960300 6397.5124 12089.4323 5074.8359 248.9561 -113187.8739 999.7300 2.1615 0.0000 35186.2576 -53188.9881 308.2801 -88375.2457 -53000.1271 308.6029 -12134.1533 69.9985 455900.0784 -4.7356 -1.7921 LDB: ============= START OF LOAD BALANCING ============== 4526.15 LDB: TIME 4526.15 LOAD: AVG 1.61498 MAX 1.68592 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32772 LDB: TIME 4526.15 LOAD: AVG 1.61498 MAX 1.68592 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32772 LDB: ============== END OF LOAD BALANCING =============== 4526.15 SMD 3960400 -11.6591 -10.7093 -34.011 0 0 -74.6987 PRESSURE: 3960400 -11912.6 -12.5655 -155.677 -12.5655 -12265.8 128.74 -149.001 141.554 -13289.6 GPRESSURE: 3960400 498.175 17.4111 15.9189 -11.8694 48.5305 215.876 125.036 202.889 -1407.42 PRESSAVG: 3960400 685.931 -67.3155 87.2358 -67.3155 251.086 110.306 92.6588 124.017 -1035.95 GPRESSAVG: 3960400 684.117 -59.7759 85.7104 -79.6844 244.358 114.773 91.6366 122.491 -1038.36 ENERGY: 3960400 6307.0699 12394.9022 5097.7081 253.3587 -113269.4625 1106.8204 2.3352 0.0000 34969.8416 -53137.4263 306.3840 -88107.2680 -52952.9092 308.3835 -12489.3047 -286.9036 457394.7509 -32.9781 -36.6287 SMD 3960500 -11.5958 -10.9758 -34.0634 0 0 -56.8276 PRESSURE: 3960500 -11813.4 23.3163 -148.604 23.3163 -12357.2 -271.575 -145.571 -266.485 -13090.1 GPRESSURE: 3960500 744.059 27.7335 -107.233 9.14739 179.977 -201.407 148.54 -143.037 -1157.25 PRESSAVG: 3960500 674.026 -19.7317 113.388 -19.7317 229.302 128.993 119.72 139.324 -844.75 GPRESSAVG: 3960500 667.339 -32.0123 121.412 -10.5718 231.004 125.45 111.576 143.755 -849.035 ENERGY: 3960500 6332.7565 12098.7952 5106.0004 236.4982 -113289.8082 1168.6862 0.6791 0.0000 35179.2452 -53167.1474 308.2187 -88346.3926 -52977.5819 308.0294 -12420.2490 -77.7367 456707.3644 19.5258 16.4361 SMD 3960600 -11.7466 -10.8597 -33.8847 0 0 -119.251 PRESSURE: 3960600 -12005.9 -331.583 -255.498 -331.583 -11624.4 124.518 -250.994 124.964 -13092.3 GPRESSURE: 3960600 388.753 -478.013 -62.624 -351.279 518.698 272.116 -125.927 243.537 -1223.62 PRESSAVG: 3960600 655.317 -87.1778 2.26453 -87.1778 249.641 -12.8581 6.98489 -7.4095 -892.136 GPRESSAVG: 3960600 655.005 -85.3549 -0.387161 -98.23 250.807 0.381048 16.3645 -13.0066 -890.917 ENERGY: 3960600 6328.0645 12222.2150 5043.8254 254.3167 -113603.4380 1326.1450 0.6413 0.0000 35265.7845 -53162.4456 308.9769 -88428.2301 -52973.9362 308.1390 -12240.8675 -105.3906 457047.0773 4.2741 4.9649 SMD 3960700 -12.166 -11.3496 -34.1759 0 0 -18.4593 PRESSURE: 3960700 -11366.9 -138.232 74.1317 -138.232 -11939.9 47.4976 81.2844 45.2804 -13613 GPRESSURE: 3960700 392.825 -134.495 127.617 -78.9589 -67.2944 86.7526 77.794 159.64 -1733.88 PRESSAVG: 3960700 582.396 -185.617 132.432 -185.617 411.673 12.1604 136.361 11.3741 -998.693 GPRESSAVG: 3960700 584.923 -181.443 127.252 -178.282 406.148 4.35627 141.529 16.5265 -993.703 ENERGY: 3960700 6357.3651 12316.7969 5004.7776 252.3073 -113341.2890 1094.5971 1.2101 0.0000 35187.6783 -53126.5565 308.2926 -88314.2348 -52937.8775 309.3991 -12306.5958 -469.4494 457381.9931 -1.5415 -0.8772 SMD 3960800 -12.6231 -11.7579 -34.0508 0 0 -62.2507 PRESSURE: 3960800 -11387.8 54.0527 301.012 54.0527 -11570.2 -117.209 306.266 -125.225 -12512 GPRESSURE: 3960800 742.999 -17.2464 151.048 100.122 625.414 5.47568 277.21 204.251 -684.045 PRESSAVG: 3960800 584 -51.1693 113.573 -51.1693 347.189 46.0074 120.775 40.5225 -1036.45 GPRESSAVG: 3960800 588.849 -48.7988 115.751 -50.3845 351.902 40.6372 109.474 47.1921 -1033.62 ENERGY: 3960800 6265.4624 12193.7210 5003.2237 258.8519 -113297.5062 1279.6481 1.1895 0.0000 35093.5223 -53201.8871 307.4676 -88295.4095 -53017.1356 308.3134 -11823.3590 228.1227 456770.3307 -35.0869 -30.9571 SMD 3960900 -12.5119 -11.6489 -34.2301 0 0 -0.326127 PRESSURE: 3960900 -11663.6 -116.364 402.411 -116.364 -11762.4 69.7635 407.037 66.9139 -12816.6 GPRESSURE: 3960900 837.838 -97.9948 350.575 -124.289 659.237 47.7393 335.196 114.733 -680.448 PRESSAVG: 3960900 638.213 14.3209 137.726 14.3209 387.008 -43.51 141.506 -51.4301 -1031.45 GPRESSAVG: 3960900 637.878 13.3237 126.065 14.8218 390.616 -38.9061 140.838 -56.6114 -1033.04 ENERGY: 3960900 6361.7890 12256.2190 5029.1620 236.2499 -113425.4824 1319.9354 0.5117 0.0000 35010.2231 -53211.3923 306.7378 -88221.6153 -53029.8802 308.2104 -12080.8552 272.2090 456155.8603 -2.0747 -1.5158 SMD 3961000 -12.4797 -11.7463 -34.4042 0 -0 59.8365 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3961000 -12113 -51.318 -50.0106 -51.318 -11829.9 50.3705 -39.0101 47.3342 -13033.7 GPRESSURE: 3961000 396.619 -188.354 97.5768 -55.9609 439.228 9.99391 9.6747 44.7603 -1099.42 PRESSAVG: 3961000 589.224 113.639 157.441 113.639 291.2 -43.0642 163.217 -46.0282 -938.813 GPRESSAVG: 3961000 588.124 112.227 166.125 118.396 288.555 -48.3094 170.662 -39.559 -939.765 TIMING: 3961000 CPU: 4534.42, 0.0234883/step Wall: 4534.42, 0.0234883/step, 0.254456 hours remaining, 175.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3961000 6391.7794 12187.8902 5049.6806 251.6119 -113218.6706 980.3606 1.8248 0.0000 35132.4584 -53223.0647 307.8087 -88355.5231 -53034.6042 308.2006 -12325.5454 -87.8571 457229.4551 -19.4630 -21.0290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3961000 WRITING COORDINATES TO DCD FILE AT STEP 3961000 WRITING COORDINATES TO RESTART FILE AT STEP 3961000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3961000 FINISHED WRITING RESTART VELOCITIES SMD 3961100 -12.812 -11.8364 -34.6844 0 -0 156.802 PRESSURE: 3961100 -12201.7 356.263 597.637 356.263 -12318.5 103.974 612.531 99.7424 -13639.3 GPRESSURE: 3961100 389.313 -21.8843 307.799 129.942 -42.5669 -34.3747 361.928 135.377 -1590.22 PRESSAVG: 3961100 703.497 117.596 116.169 117.596 280.748 -27.2067 129.809 -30.483 -906.656 GPRESSAVG: 3961100 700.28 119.14 113.785 110.636 276.361 -23.6276 133.621 -36.3129 -906.253 ENERGY: 3961100 6426.1819 12248.9940 5066.1313 260.4776 -113362.4158 1050.1384 2.2076 0.0000 35082.1565 -53226.1286 307.3680 -88308.2852 -53038.8161 308.3138 -12719.8493 -414.4908 458452.5702 25.8629 23.4630 SMD 3961200 -12.9623 -11.5017 -34.4193 0 -0 64.3828 PRESSURE: 3961200 -11851.2 602.851 -133.054 602.851 -12522.7 59.8107 -117.251 47.493 -13323.3 GPRESSURE: 3961200 705.836 385.799 85.0027 307.134 -163.396 73.486 15.4793 102.448 -1331.53 PRESSAVG: 3961200 688.106 138.703 259.27 138.703 346.126 49.3722 275.486 39.8813 -1136.84 GPRESSAVG: 3961200 689.772 137.36 262.751 133.532 343.73 51.1694 266.716 43.8443 -1131.11 ENERGY: 3961200 6391.5942 12185.7693 5056.5236 248.2096 -113223.0794 1157.5643 2.9884 0.0000 35021.8991 -53158.5309 306.8401 -88180.4300 -52978.2069 307.6799 -12565.7526 -263.0292 458082.6693 -34.2026 -32.5346 SMD 3961300 -12.4625 -11.4731 -34.4626 0 -0 79.0725 PRESSURE: 3961300 -11245.4 0.673253 252.662 0.673253 -11775.1 -29.5082 264.784 -34.4102 -12631.7 GPRESSURE: 3961300 996.68 -58.6188 350.24 35.6393 656.729 12.135 126.162 -13.8536 -651.698 PRESSAVG: 3961300 766.928 92.2745 152.94 92.2745 342.604 59.9118 166.467 53.5852 -1050.6 GPRESSAVG: 3961300 762.797 84.7969 154.088 105.609 349.449 55.0492 174.272 47.0459 -1055.25 ENERGY: 3961300 6352.0404 12185.2053 5043.8404 245.6706 -113529.8944 1374.3698 1.7818 0.0000 35234.7881 -53092.1979 308.7053 -88326.9860 -52909.9825 308.5916 -11884.0972 333.9039 455910.6374 19.6423 18.9988 SMD 3961400 -12.3548 -11.2787 -34.6992 0 -0 160.908 PRESSURE: 3961400 -11488.5 68.8574 351.931 68.8574 -11580.9 295.447 361.936 282.578 -13329.6 GPRESSURE: 3961400 487.901 8.32208 280.61 79.3504 490.422 188.364 201.125 250.767 -1264.33 PRESSAVG: 3961400 825.174 13.377 180.945 13.377 289.903 120.913 191.642 115.287 -1145.1 GPRESSAVG: 3961400 822.624 32.796 185.971 6.69953 280.232 119.607 182.283 113.808 -1142.04 ENERGY: 3961400 6349.6536 12105.4005 5000.0397 229.5319 -113009.6508 959.5125 2.6944 0.0000 35212.9169 -53149.9014 308.5137 -88362.8183 -52964.7351 308.2778 -12132.9727 -95.3356 456515.7477 -10.0066 -13.0616 SMD 3961500 -12.7788 -11.3936 -35.0681 0 -0 288.714 PRESSURE: 3961500 -11509.9 -77.6382 238.322 -77.6382 -12201.6 61.5655 253.105 57.0333 -12691 GPRESSURE: 3961500 428.653 -133.091 146.134 -33.121 21.1663 -14.3488 113.591 -31.9586 -692.571 PRESSAVG: 3961500 719.704 11.3065 126.216 11.3065 355.378 45.7804 139.291 39.2766 -1084.88 GPRESSAVG: 3961500 720.979 2.99886 119.912 9.19963 357.028 57.3946 147.847 30.2271 -1089.68 ENERGY: 3961500 6354.0499 12327.3514 4995.8373 252.4812 -113343.5489 1108.5320 4.2786 0.0000 35170.9121 -53130.1064 308.1457 -88301.0185 -52943.5115 307.7809 -12134.1539 -80.9172 456759.7968 -3.2664 -3.8904 SMD 3961600 -12.4412 -11.3394 -34.9801 0 -0 257.792 PRESSURE: 3961600 -10829.3 -337.346 -7.34741 -337.346 -12397.4 -41.4467 4.03415 -54.3697 -12779.3 GPRESSURE: 3961600 1312.95 -240.961 14.3075 -237.385 371.343 -272.955 120.681 -100.704 -414.077 PRESSAVG: 3961600 731.896 -86.6746 101.387 -86.6746 222.808 -0.980919 115.157 -9.37986 -929.524 GPRESSAVG: 3961600 730.1 -88.912 97.0836 -87.3612 233.986 -11.7732 116.091 2.48924 -931.949 ENERGY: 3961600 6365.2189 12144.1616 5036.7261 251.8028 -113670.6049 1437.9177 2.9458 0.0000 35282.9717 -53148.8603 309.1275 -88431.8320 -52967.4837 308.5609 -12001.9920 423.4048 455511.8449 8.3932 10.7126 SMD 3961700 -12.5952 -11.0733 -34.2038 0 0 -12.2282 PRESSURE: 3961700 -11625.8 -217.442 77.8711 -217.442 -12424.5 156.965 85.1216 155.35 -13144.1 GPRESSURE: 3961700 427.364 -79.2061 274.587 -105.969 119.87 -67.1897 -20.7137 137.313 -1086.97 PRESSAVG: 3961700 765.285 -143.498 119.667 -143.498 184.516 112.147 130.059 103.74 -884.278 GPRESSAVG: 3961700 766.531 -139.736 124.153 -139.446 188.838 113.397 125.821 110.677 -885.649 ENERGY: 3961700 6439.4600 12106.4649 5011.5033 239.0887 -112976.7138 1110.1751 1.2929 0.0000 34892.4714 -53176.2575 305.7061 -88068.7289 -52990.6287 308.5415 -12398.1530 -179.9127 457001.1099 21.8409 23.2401 SMD 3961800 -13.0829 -10.8847 -33.7197 0 0 -180.737 PRESSURE: 3961800 -11802.3 -201.918 -195.177 -201.918 -11868 116.353 -183.973 104.214 -13153.4 GPRESSURE: 3961800 367.992 -309.949 65.2682 -377.397 258.55 167.59 34.018 236.855 -1139.57 PRESSAVG: 3961800 637.702 -86.9618 196.4 -86.9618 260.793 58.5543 204.512 45.3317 -931.562 GPRESSAVG: 3961800 641.718 -90.4689 191.602 -93.8121 248.248 56.6158 204.508 34.0773 -934.68 ENERGY: 3961800 6392.5853 12126.9528 4961.2419 236.0536 -113109.7135 1002.6511 2.0148 0.0000 35252.3456 -53135.8683 308.8591 -88388.2140 -52956.7174 308.0000 -12274.5663 -171.0078 457388.6920 -11.0224 -14.9045 SMD 3961900 -12.9271 -10.5563 -33.9723 0 0 -93.3331 PRESSURE: 3961900 -12051.8 -113.332 141.866 -113.332 -11999.2 37.8524 154.67 31.7976 -13451.8 GPRESSURE: 3961900 97.178 -318.884 331.501 -84.004 75.344 166.456 160.018 88.977 -1348 PRESSAVG: 3961900 637.947 -126.964 208.671 -126.964 295.191 94.6913 220.232 91.0231 -890.914 GPRESSAVG: 3961900 638.845 -129.497 214.852 -126.163 288.518 103.172 225.537 94.1543 -881.775 ENERGY: 3961900 6441.8474 12152.1910 5038.0930 253.0108 -113061.9939 1113.5847 3.2042 0.0000 34925.3772 -53134.6855 305.9944 -88060.0627 -52952.4578 307.9779 -12500.9288 -391.8272 457618.8484 14.0745 15.1958 SMD 3962000 -12.3381 -10.9244 -33.7408 0 0 -174.128 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3962000 -11301.9 -92.3331 465.961 -92.3331 -11357.5 448.838 472.613 440.455 -12328.3 GPRESSURE: 3962000 895.631 -108.331 238.395 -342.13 722.758 336.292 270.155 243.524 -490.653 PRESSAVG: 3962000 630.981 -136.325 246.025 -136.325 408.363 131.682 256.039 127.287 -955.443 GPRESSAVG: 3962000 635.181 -137.847 230.775 -123.788 417.653 129.21 241.959 128.386 -969.088 TIMING: 3962000 CPU: 4558, 0.0235833/step Wall: 4558, 0.0235833/step, 0.248935 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3962000 6293.8469 12213.2780 5056.1195 250.6626 -113268.9471 1175.0281 3.0468 0.0000 35109.6814 -53167.2837 307.6092 -88276.9650 -52982.9739 307.5061 -11662.5560 375.9124 456219.7110 27.9668 27.9154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3962000 WRITING COORDINATES TO DCD FILE AT STEP 3962000 WRITING COORDINATES TO RESTART FILE AT STEP 3962000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3962000 FINISHED WRITING RESTART VELOCITIES SMD 3962100 -12.4697 -10.7307 -33.5387 0 0 -244.684 PRESSURE: 3962100 -11535.7 -52.3133 264.152 -52.3133 -11818.1 38.4307 273.185 24.0189 -13292.4 GPRESSURE: 3962100 407.03 -96.1381 201.823 -67.0234 369.647 8.69049 128.705 61.2586 -1202.14 PRESSAVG: 3962100 635.785 -134.125 226.581 -134.125 424.974 206.84 235.095 194.471 -1106.28 GPRESSAVG: 3962100 626.621 -131.168 238.936 -138.451 428.381 206.535 231.346 196.044 -1100.05 ENERGY: 3962100 6451.6816 12137.0018 5040.9139 231.2974 -113370.3024 1257.8664 1.9671 0.0000 35163.7917 -53085.7824 308.0833 -88249.5742 -52904.4147 308.8968 -12215.3879 -141.8224 455346.5296 -15.1749 -15.0170 SMD 3962200 -12.8543 -10.9502 -33.8668 0 0 -131.023 PRESSURE: 3962200 -11464.7 -62.9817 378.124 -62.9817 -11726.4 -137.436 385.506 -155.297 -13685.1 GPRESSURE: 3962200 773.208 -51.5763 323.222 -158.028 238.193 -103.634 376.319 -72.8278 -1374.24 PRESSAVG: 3962200 648.598 -119.248 222.59 -119.248 493.382 68.4076 231.378 53.7518 -1198.38 GPRESSAVG: 3962200 654.317 -122.545 225.738 -128.902 489.273 67.8245 240.346 52.1349 -1198.44 ENERGY: 3962200 6294.7713 12322.0951 5072.9443 238.5497 -113070.1374 913.6145 2.7740 0.0000 35097.4700 -53127.9186 307.5022 -88225.3885 -52934.7031 308.5816 -12292.0948 -120.9465 457442.5077 -18.8000 -18.2828 SMD 3962300 -13.2383 -10.5745 -34.1195 0 0 -43.6077 PRESSURE: 3962300 -11806 -215.87 37.322 -215.87 -11687.9 51.583 39.6217 34.4729 -13137 GPRESSURE: 3962300 698.484 -92.1199 92.5235 -67.6172 343.484 83.0918 -43.0602 130.55 -1042.03 PRESSAVG: 3962300 672.123 -57.4492 83.5284 -57.4492 459.485 23.5948 87.9492 6.8259 -1145.96 GPRESSAVG: 3962300 675.711 -54.0202 82.5116 -51.098 457.792 22.2361 97.2603 14.2799 -1138.48 ENERGY: 3962300 6416.8895 12199.0057 5030.7205 259.1066 -113446.8317 1321.1592 1.9270 0.0000 35088.5842 -53129.4389 307.4244 -88218.0232 -52943.2386 308.5868 -12210.3345 -0.0216 456026.5859 -4.7828 -1.6591 SMD 3962400 -13.4353 -10.38 -34.2941 0 -0 16.7061 PRESSURE: 3962400 -11234.7 -215.578 -46.7632 -215.578 -12250.9 101.926 -44.7526 90.6512 -13471.1 GPRESSURE: 3962400 867.098 -153.37 136.349 -97.5807 14.7279 224.067 208.869 141.738 -1469.68 PRESSAVG: 3962400 854.733 -98.3566 129.011 -98.3566 332.365 16.9393 131.75 4.27465 -1209.55 GPRESSAVG: 3962400 849.113 -96.9023 130.576 -99.0056 336.904 22.2351 127.186 -2.83072 -1219.98 ENERGY: 3962400 6409.5738 12242.1735 5057.9482 241.8512 -113232.3127 1097.0265 1.6310 0.0000 35058.4252 -53123.6833 307.1601 -88182.1085 -52939.1284 308.6533 -12318.9181 -195.9523 455972.3531 -7.4825 -11.3201 SMD 3962500 -13.6541 -10.4568 -34.4165 0 -0 58.8879 PRESSURE: 3962500 -11004.5 -266.196 -241.454 -266.196 -11696.7 -214.343 -241.762 -228.203 -12622.8 GPRESSURE: 3962500 1005.65 -213.059 58.3776 -220.115 818.233 -240.595 -56.2216 -111.944 -540.552 PRESSAVG: 3962500 745.701 -72.9002 63.3923 -72.9002 340.663 30.242 63.7295 17.7648 -1148.06 GPRESSAVG: 3962500 743.053 -76.5559 69.7762 -67.6626 342.388 19.7304 59.793 17.3868 -1137.31 ENERGY: 3962500 6393.0777 12203.4970 5067.2295 247.6133 -113252.2737 1213.0919 1.6877 0.0000 35064.6020 -53061.4747 307.2142 -88126.0767 -52885.0425 308.4937 -11774.6467 427.7766 454728.3294 -20.5644 -17.2913 SMD 3962600 -13.4094 -10.5708 -34.1107 0 0 -47.6952 PRESSURE: 3962600 -11252.4 -37.1309 -204.509 -37.1309 -12178.8 165.03 -204.648 162.845 -13293.6 GPRESSURE: 3962600 574.483 62.6599 -102.544 135.158 192.603 187.452 -57.5896 218.024 -1280.28 PRESSAVG: 3962600 714.13 -10.1067 49.8154 -10.1067 224.598 1.14642 50.8326 -9.11836 -937.197 GPRESSAVG: 3962600 719.349 -5.11116 43.9321 -9.6379 221.311 10.6575 57.4045 -14.4493 -940.82 ENERGY: 3962600 6345.6860 12015.3423 5033.6081 249.1179 -112826.5861 942.0845 1.3445 0.0000 35105.8128 -53133.5901 307.5753 -88239.4029 -52946.7962 307.7359 -12241.6024 -171.0661 456274.1233 0.5102 -0.0534 SMD 3962700 -13.2547 -10.1154 -34.19 0 0 -20.4987 PRESSURE: 3962700 -11510.7 -191.531 -7.41405 -191.531 -11569.5 29.3964 -2.01754 18.5762 -12797.5 GPRESSURE: 3962700 778.13 -295.413 183.654 -177.59 813.616 98.3269 11.7187 -63.86 -745.918 PRESSAVG: 3962700 752.178 42.7594 -6.64099 42.7594 212.248 184.89 -3.96332 178.311 -945.522 GPRESSAVG: 3962700 747.921 36.0168 -10.172 32.2367 210.459 182.574 -12.7275 171.206 -950.082 ENERGY: 3962700 6250.8167 12188.8606 5050.3459 272.0203 -112956.9567 1051.7425 1.3829 0.0000 34890.3303 -53251.4576 305.6874 -88141.7879 -53060.0960 307.6025 -11959.2438 281.9426 456006.5459 6.3011 2.7662 SMD 3962800 -13.0356 -10.2431 -34.2533 0 -0 1.13067 PRESSURE: 3962800 -11768.3 -261.089 18.7492 -261.089 -12010.4 42.2411 28.9217 40.8479 -13156.1 GPRESSURE: 3962800 607.948 -129.374 -116.245 -201.375 385.227 -18.2804 90.0687 102.009 -893.471 PRESSAVG: 3962800 612.397 -116.202 12.2982 -116.202 354.917 113.583 18.6963 111.631 -1012.19 GPRESSAVG: 3962800 616.028 -112.848 11.2476 -112.625 360.38 109.703 19.232 128.019 -1012.58 ENERGY: 3962800 6357.4311 12183.9722 5008.0347 252.6947 -113362.8680 1271.0707 1.6873 0.0000 35017.9930 -53269.9843 306.8059 -88287.9773 -53086.9930 307.4421 -12311.5867 33.2348 455028.1657 -14.9599 -12.0583 SMD 3962900 -13.088 -10.1254 -34.4183 0 -0 58.1352 PRESSURE: 3962900 -11175.8 -356.364 -86.3959 -356.364 -12220.3 254.87 -80.8646 246.883 -13223.6 GPRESSURE: 3962900 778.429 -242.134 116.024 -269.616 447.821 149.945 107.996 -35.4982 -837.505 PRESSAVG: 3962900 686.308 -141.966 134.55 -141.966 321.547 138.533 141.956 133.486 -1039.01 GPRESSAVG: 3962900 679.664 -136.021 129.664 -136.308 317.859 137.522 151.72 129.336 -1041.77 ENERGY: 3962900 6250.9784 12226.0575 5016.2079 262.1426 -113100.9074 1075.6571 1.9086 0.0000 35028.2959 -53239.6594 306.8961 -88267.9553 -53051.3160 308.1109 -12206.5609 129.5816 455364.4797 -10.3863 -14.7483 SMD 3963000 -13.1862 -10.4478 -34.3349 0 -0 28.7948 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3963000 -11819.2 -72.3659 -19.9527 -72.3659 -12276.1 95.5577 -17.6975 68.7083 -13404.3 GPRESSURE: 3963000 521.949 -50.3278 220.638 34.235 206.539 -4.82736 75.7882 -32.0543 -1297.1 PRESSAVG: 3963000 734.649 -73.8715 25.3245 -73.8715 372.29 17.2529 29.0395 -5.52003 -1037.46 GPRESSAVG: 3963000 740.975 -86.2983 27.9485 -80.5001 364.976 16.055 25.7435 -9.78907 -1032.75 TIMING: 3963000 CPU: 4581.46, 0.0234645/step Wall: 4581.46, 0.0234645/step, 0.241163 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3963000 6242.0931 12226.3286 5028.8518 251.9871 -113024.0410 1007.2227 2.6472 0.0000 35093.4090 -53171.5013 307.4666 -88264.9103 -52980.0408 307.6510 -12499.8495 -189.5360 456103.2718 23.1593 24.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3963000 WRITING COORDINATES TO DCD FILE AT STEP 3963000 WRITING COORDINATES TO RESTART FILE AT STEP 3963000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3963000 FINISHED WRITING RESTART VELOCITIES SMD 3963100 -13.2481 -10.6328 -34.0027 0 0 -86.9361 PRESSURE: 3963100 -11917.9 -152.823 467.632 -152.823 -11818.9 153.06 473.708 141.081 -12980.1 GPRESSURE: 3963100 414.568 -152.718 275.271 -195.499 230.501 195.722 273.101 263.271 -1000.5 PRESSAVG: 3963100 669.941 -137.88 231.88 -137.88 486.438 172.208 233.998 155.993 -1024.34 GPRESSAVG: 3963100 681.351 -120.525 232.845 -139.985 481.996 173.864 235.463 164.18 -1027.25 ENERGY: 3963100 6287.4540 12176.7520 4992.7691 253.7004 -112924.8514 1042.0576 1.8672 0.0000 34998.6978 -53171.5532 306.6368 -88170.2510 -52986.4781 307.5519 -12238.9681 -118.4776 456206.3434 44.0133 45.3650 SMD 3963200 -13.4595 -11.0403 -34.0439 0 0 -72.9865 PRESSURE: 3963200 -11650.6 -331.739 123.269 -331.739 -11414.6 433.591 131 431.539 -13277.2 GPRESSURE: 3963200 556.198 -266.584 203.115 -321.812 608.288 366.312 217.371 244.183 -1258.34 PRESSAVG: 3963200 616.528 -62.8335 58.1662 -62.8335 479.862 44.4532 64.0185 37.1234 -1155.79 GPRESSAVG: 3963200 606.753 -75.4837 55.1218 -48.4235 479.389 42.4911 58.5267 30.7488 -1162.69 ENERGY: 3963200 6383.7146 12194.2665 5013.9377 252.2209 -113062.7213 1127.2143 1.2768 0.0000 35120.1191 -52969.9713 307.7006 -88090.0904 -52794.9690 307.8614 -12114.1504 -31.2852 456354.5084 -19.7993 -25.5170 SMD 3963300 -14.1317 -11.5533 -34.03 0 0 -78.1568 PRESSURE: 3963300 -11402.2 -29.5958 -149.506 -29.5958 -11565.2 0.101126 -141.363 -9.5242 -12997.3 GPRESSURE: 3963300 1092.66 10.1457 195.527 244.192 739.719 -1.07259 -51.3614 -25.4342 -836.335 PRESSAVG: 3963300 668.325 -126.011 160.468 -126.011 430.023 141.22 168.677 138.607 -1059.44 GPRESSAVG: 3963300 664.62 -118.846 163.623 -132.498 443.433 139.684 156.804 139.795 -1046.59 ENERGY: 3963300 6345.7182 12152.3661 5007.7485 254.2854 -113086.8369 1134.6597 1.8684 0.0000 35158.5633 -53031.6274 308.0375 -88190.1907 -52850.9636 308.7591 -11988.2185 332.0147 455423.4825 12.9694 20.4859 SMD 3963400 -14.0473 -11.4607 -34.2639 0 -0 2.74305 PRESSURE: 3963400 -12013.8 52.7524 192.371 52.7524 -11965.5 461.084 205.251 444.55 -13803.2 GPRESSURE: 3963400 343.822 190.809 289.364 -109.758 31.8012 491.68 178.263 392.81 -1619.03 PRESSAVG: 3963400 677.827 -60.7614 76.8646 -60.7614 438.05 106.138 88.8827 92.4606 -1110.63 GPRESSAVG: 3963400 682.302 -63.2912 75.2949 -67.9878 432.884 113.789 105.223 90.6036 -1114.17 ENERGY: 3963400 6506.8602 12144.8204 5044.1744 254.9474 -113032.5251 1117.3124 2.4376 0.0000 34925.7787 -53036.1940 305.9980 -87961.9727 -52854.8312 307.6655 -12594.1632 -414.4696 456930.8439 1.7489 0.3388 SMD 3963500 -13.9383 -10.9987 -34.4807 0 -0 77.6996 PRESSURE: 3963500 -11400.7 -59.0375 317.192 -59.0375 -11490.8 215.177 325.068 194.147 -13095.8 GPRESSURE: 3963500 1110.13 -234.843 337.229 -248.06 621.887 41.1425 132.453 171.977 -770.095 PRESSAVG: 3963500 607.061 -60.4373 111.581 -60.4373 506.708 103.821 121.149 87.3255 -917.63 GPRESSAVG: 3963500 607.861 -65.925 118.201 -55.4288 507.739 101.252 112.519 76.0062 -920.695 ENERGY: 3963500 6291.6287 12146.0985 5019.5709 240.2206 -113308.1064 1308.0456 2.1373 0.0000 35316.8110 -52983.5938 309.4239 -88300.4048 -52793.9224 308.2042 -11995.7830 320.6418 456089.6061 65.3798 64.9680 SMD 3963600 -13.835 -11.1231 -34.5339 0 -0 95.8371 PRESSURE: 3963600 -11452.6 39.4456 -81.8814 39.4456 -12130.7 182.189 -77.6088 163.59 -13792.9 GPRESSURE: 3963600 1163.75 -129.569 4.94072 -90.7874 378.896 -40.0012 -44.7788 101.181 -1263.71 PRESSAVG: 3963600 634.743 -72.6998 71.9037 -72.6998 438.58 16.9747 77.7612 -0.13848 -1137 GPRESSAVG: 3963600 634.942 -78.5799 61.4598 -71.7429 436.598 18.1763 86.4025 5.54052 -1132.2 ENERGY: 3963600 6378.2825 12139.9736 5080.7260 258.6541 -113425.9381 1316.9215 1.6133 0.0000 35224.0623 -53025.7048 308.6113 -88249.7671 -52846.7460 309.0089 -12458.7506 92.9775 456110.4142 -21.2266 -20.2187 SMD 3963700 -14.3475 -11.9002 -34.656 0 -0 137.919 PRESSURE: 3963700 -11221.6 -91.0945 340.387 -91.0945 -11581.9 184.152 347.749 163.881 -13279 GPRESSURE: 3963700 1166.23 -73.0687 143.158 -80.5352 666.766 159.287 132.508 211.31 -943.461 PRESSAVG: 3963700 692.256 -107.245 223.807 -107.245 368.416 142.707 232.19 122.75 -1113.78 GPRESSAVG: 3963700 685.564 -103.628 235.565 -112.445 370.596 140.062 214.213 138.956 -1123.24 ENERGY: 3963700 6405.1376 12117.2277 5053.7814 247.7940 -113536.0171 1452.0326 1.7534 0.0000 35157.1569 -53101.1335 308.0251 -88258.2904 -52920.7077 308.6764 -12027.5012 296.5133 456291.0329 -17.7020 -22.3604 SMD 3963800 -14.3655 -12.3368 -34.4798 0 0 76.3574 PRESSURE: 3963800 -11811.2 -255.751 118.45 -255.751 -12049.3 -60.6322 126.141 -88.1208 -13749 GPRESSURE: 3963800 210.145 -288.313 -27.0311 -128.366 -128.8 53.1184 71.2044 -100.452 -1626.46 PRESSAVG: 3963800 711.182 -103.916 238.167 -103.916 403.773 59.9015 245.538 38.8346 -1075.4 GPRESSAVG: 3963800 708.61 -96.3879 232.87 -98.3743 399.222 67.306 258.42 34.9726 -1065.12 ENERGY: 3963800 6427.7936 12187.2144 5027.7700 257.2531 -113188.6578 1064.1462 3.1830 0.0000 35156.9140 -53064.3836 308.0230 -88221.2976 -52882.1239 308.1573 -12536.4603 -515.0383 456931.1244 13.1850 14.2378 SMD 3963900 -13.9449 -12.239 -34.3016 0 0 14.0896 PRESSURE: 3963900 -10806.6 -305.899 -39.2391 -305.899 -11634.4 -76.8118 -31.1827 -95.8309 -12787.8 GPRESSURE: 3963900 1036.54 -186.301 -100.168 -147.938 560.383 30.3184 72.8776 -26.7692 -881.365 PRESSAVG: 3963900 704.998 -186.022 261.937 -186.022 386.095 110.209 270.58 84.2726 -1063.36 GPRESSAVG: 3963900 706.875 -177.841 260.738 -191.044 391.157 97.1733 262.884 79.2295 -1064.58 ENERGY: 3963900 6442.1698 12254.9045 5041.4496 253.3276 -113359.6277 1285.9906 1.8698 0.0000 35075.5481 -53004.3679 307.3101 -88079.9159 -52829.4235 308.9621 -11742.9237 238.5202 456663.0253 9.2434 11.1508 SMD 3964000 -13.8338 -12.0261 -33.9525 0 0 -107.511 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3964000 -12053.8 -535.511 29.8841 -535.511 -12011.2 -151.05 40.2909 -164.684 -13105 GPRESSURE: 3964000 545.573 -293.264 13.4099 -299.839 21.236 82.309 82.4827 65.0155 -1152.13 PRESSAVG: 3964000 728.531 -149.652 200.838 -149.652 380.632 87.2937 211.664 75.2851 -1161.8 GPRESSAVG: 3964000 738.332 -162.147 204.442 -143.786 383.327 100.394 222.465 72.9186 -1175.96 TIMING: 3964000 CPU: 4604.9, 0.0234368/step Wall: 4604.9, 0.0234368/step, 0.234368 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3964000 6475.2622 12215.5357 5085.2214 245.6611 -113430.5585 1345.8294 1.2042 0.0000 35120.0920 -52941.7525 307.7004 -88061.8445 -52763.0777 309.7575 -12389.9976 -195.1058 455861.0249 -17.5474 -18.0996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3964000 WRITING COORDINATES TO DCD FILE AT STEP 3964000 WRITING COORDINATES TO RESTART FILE AT STEP 3964000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3964000 FINISHED WRITING RESTART VELOCITIES SMD 3964100 -13.9096 -11.8689 -33.9374 0 0 -113.115 PRESSURE: 3964100 -12194.9 -411.607 -178.297 -411.607 -12276.3 -111.88 -168.816 -121.001 -13562.2 GPRESSURE: 3964100 371.616 -232.162 52.6687 -143.937 -264.277 -83.498 2.35055 154.984 -1463.33 PRESSAVG: 3964100 764.57 -212.556 208.213 -212.556 363.301 66.9826 217.879 56.2391 -1091.24 GPRESSAVG: 3964100 763.074 -209.27 206.365 -225.127 365.9 71.2178 216.442 50.1163 -1085.97 ENERGY: 3964100 6515.9479 12194.5303 5078.2255 252.2243 -113282.8289 1141.2061 1.3866 0.0000 35276.0224 -52823.2857 309.0666 -88099.3081 -52641.7045 309.7567 -12677.7830 -451.9968 456021.0429 12.2091 14.3355 SMD 3964200 -13.7829 -11.614 -34.7246 0 -0 160.002 PRESSURE: 3964200 -11329.7 262.176 112.477 262.176 -11953.4 185.167 133.778 178.294 -13454.4 GPRESSURE: 3964200 895.947 1.74134 69.7752 202.74 399.829 237.42 185.83 174.253 -1015.78 PRESSAVG: 3964200 749.244 -111.458 119.045 -111.458 468.905 14.1473 135.643 6.25718 -1187.48 GPRESSAVG: 3964200 739.98 -109.334 108.804 -102.924 469.773 7.19452 140.987 11.7508 -1178.92 ENERGY: 3964200 6451.2149 12207.5708 5012.2544 254.5325 -113458.8596 1286.1520 4.1193 0.0000 35499.6142 -52743.4015 311.0255 -88243.0157 -52556.4039 310.5634 -12245.8231 93.3319 455748.9835 10.2243 10.2759 LDB: ============= START OF LOAD BALANCING ============== 4617.83 LDB: ============== END OF LOAD BALANCING =============== 4617.83 SMD 3964300 -13.5861 -11.1063 -35.1979 0 -0 324.097 PRESSURE: 3964300 -11784.2 -93.1463 175.94 -93.1463 -12078.9 144.851 200.512 136.627 -13703.2 GPRESSURE: 3964300 497.903 -166.39 130.648 -109.882 106.227 115.5 227.939 347.569 -1580.16 PRESSAVG: 3964300 866.466 -84.9873 213.978 -84.9873 376.687 15.4185 239.06 5.91878 -1214.38 GPRESSAVG: 3964300 860.159 -90.0518 230.999 -90.6564 368.408 12.7313 231.829 8.50453 -1219.87 ENERGY: 3964300 6429.3506 12298.5546 5060.1044 247.8027 -113241.9093 1126.7862 4.7708 0.0000 35401.0020 -52673.5380 310.1616 -88074.5400 -52483.2108 310.3814 -12522.0889 -325.3450 456390.1771 9.5927 2.8980 LDB: ============= START OF LOAD BALANCING ============== 4620.16 LDB: TIME 4620.16 LOAD: AVG 1.62198 MAX 1.67873 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33387 LDB: TIME 4620.16 LOAD: AVG 1.62198 MAX 1.67873 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33387 LDB: ============== END OF LOAD BALANCING =============== 4620.17 SMD 3964400 -13.993 -10.7916 -34.844 0 -0 200.778 PRESSURE: 3964400 -11757.3 -275.412 398.602 -275.412 -11033.3 144.49 422.113 124.13 -13169.7 GPRESSURE: 3964400 529.385 -226.823 324.636 -109.651 973.094 51.573 491.86 168.889 -1263.85 PRESSAVG: 3964400 761.119 -80.8237 180.216 -80.8237 422.56 135.62 202.151 123.037 -1190.9 GPRESSAVG: 3964400 766.51 -79.0367 173.833 -67.6306 424.273 140.599 204.273 127.722 -1190.36 ENERGY: 3964400 6419.5130 12234.7702 5015.3126 253.2208 -113165.3598 1216.9743 3.9641 0.0000 35271.2289 -52750.3757 309.0246 -88021.6046 -52563.1803 310.2493 -11986.7407 79.5432 456670.8216 -2.4066 0.1398 SMD 3964500 -14.2975 -10.6357 -34.4547 0 -0 65.215 PRESSURE: 3964500 -11537.2 145.831 -193.863 145.831 -10972.8 687.485 -174.109 670.694 -13025.2 GPRESSURE: 3964500 614.23 -79.3598 -59.951 246.122 1163 434.561 125.455 439.807 -1029.35 PRESSAVG: 3964500 705.824 -22.0139 138.974 -22.0139 461.506 117.233 161.665 97.3804 -1176.15 GPRESSAVG: 3964500 700.096 -19.0142 140.572 -37.0356 464.255 109.421 154.636 96.6756 -1174.03 ENERGY: 3964500 6338.1182 12192.6924 5005.2187 228.6979 -113393.6788 1335.9666 3.5341 0.0000 35533.3778 -52756.0730 311.3214 -88289.4509 -52566.1688 310.7191 -11845.0723 249.2955 456772.9118 -2.9415 -3.2248 SMD 3964600 -14.4759 -10.4948 -34.2217 0 0 -16.0985 PRESSURE: 3964600 -11126.5 -17.0744 -239.474 -17.0744 -11043.2 -173.863 -219.639 -177.964 -12834.2 GPRESSURE: 3964600 860.066 41.0761 -77.8918 -41.9267 909.496 -49.0453 173.532 -36.2912 -767.522 PRESSAVG: 3964600 692.156 -87.457 161.325 -87.457 518.263 21.3258 178.977 12.4172 -1210.97 GPRESSAVG: 3964600 699.013 -90.9812 149.343 -82.7982 524.917 31.9146 190.82 8.27941 -1212.19 ENERGY: 3964600 6285.5968 12173.5181 5047.0419 262.0187 -113208.6570 1233.6896 3.4086 0.0000 35443.9775 -52759.4057 310.5381 -88203.3832 -52570.7959 310.5777 -11667.9931 334.0134 457049.1300 -0.1834 3.9134 SMD 3964700 -14.3944 -10.5541 -34.0031 0 0 -92.3591 PRESSURE: 3964700 -11227.9 -161.077 210.433 -161.077 -11257.5 366.798 228.266 365.402 -13050.4 GPRESSURE: 3964700 772.476 15.4394 231.292 13.6691 553.589 319.119 191.591 280.589 -956.156 PRESSAVG: 3964700 764.707 -58.9989 179.161 -58.9989 568.621 87.2206 197.856 85.9913 -1287.31 GPRESSAVG: 3964700 767.078 -54.6217 188.046 -61.6191 553.92 88.6202 188.055 85.7835 -1281.28 ENERGY: 3964700 6331.8020 12240.8753 5052.6716 267.3357 -113308.3250 1286.7298 3.1760 0.0000 35370.6571 -52755.0775 309.8957 -88125.7346 -52567.1560 309.5461 -11845.2710 123.3030 456404.0063 15.3405 13.2406 SMD 3964800 -14.5772 -10.4524 -33.923 0 0 -120.548 PRESSURE: 3964800 -11373.1 -258.363 446.152 -258.363 -11273 -72.3108 466.319 -78.5515 -13422.4 GPRESSURE: 3964800 544.495 -152.069 244.946 -53.969 652.012 -136.403 216.353 180.625 -1041.13 PRESSAVG: 3964800 762.234 -141.777 224.821 -141.777 422.454 11.3041 242.495 9.22076 -1213.06 GPRESSAVG: 3964800 766.135 -137.979 214.308 -139.284 433.396 7.40397 243.209 21.545 -1221 ENERGY: 3964800 6305.3407 12200.6590 5023.4339 244.6776 -113197.0820 1383.9924 3.8966 0.0000 35319.7287 -52715.3532 309.4495 -88035.0819 -52524.1286 309.2952 -12022.8527 51.7932 457023.0177 -9.4558 -7.1577 SMD 3964900 -14.5783 -10.3772 -33.7354 0 0 -186.052 PRESSURE: 3964900 -11495 -312.754 209.378 -312.754 -11320.7 -134.049 225.645 -138.416 -13188.8 GPRESSURE: 3964900 594.069 -279.143 77.4727 -138.679 716.692 -79.4882 217.787 -17.0659 -840.003 PRESSAVG: 3964900 671.943 -66.8687 220.888 -66.8687 532.267 -40.0605 240.196 -44.4915 -1224.74 GPRESSAVG: 3964900 676.819 -75.0342 236.915 -64.3221 524.225 -43.3722 242.794 -63.1132 -1220.77 ENERGY: 3964900 6371.0925 12263.0603 5032.4002 256.2303 -113345.4152 1328.3780 2.5327 0.0000 35339.7291 -52751.9922 309.6247 -88091.7213 -52572.7495 309.1167 -12001.4967 156.9193 455546.9788 -6.8434 -6.5760 SMD 3965000 -14.1583 -10.5102 -34.2772 0 -0 1.80998 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3965000 -11740.1 -82.301 25.5571 -82.301 -11391.6 264.451 40.1023 261.906 -13258.2 GPRESSURE: 3965000 489.802 -158.517 187.085 85.5657 771.114 172.685 -18.9587 138.147 -814.183 PRESSAVG: 3965000 666.346 -73.9033 158.558 -73.9033 482.607 38.541 173.935 37.6765 -1187.9 GPRESSAVG: 3965000 663.111 -79.5103 150.673 -77.7609 493.11 32.057 175.195 49.514 -1187.27 TIMING: 3965000 CPU: 4628.31, 0.0234114/step Wall: 4628.31, 0.0234114/step, 0.227611 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3965000 6414.1466 12221.4456 4995.3210 271.7633 -113235.3616 1331.7908 2.2375 0.0000 35180.6663 -52817.9906 308.2311 -87998.6569 -52634.7219 310.1111 -12129.9947 148.9111 455769.8788 -12.9813 -10.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 WRITING COORDINATES TO DCD FILE AT STEP 3965000 WRITING COORDINATES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART VELOCITIES SMD 3965100 -14.4194 -10.5452 -34.3213 0 -0 16.7912 PRESSURE: 3965100 -11771.1 -76.9997 25.666 -76.9997 -12029.7 164.443 40.4893 163.367 -13409.8 GPRESSURE: 3965100 379.846 64.887 406.024 -12.712 259.996 119.053 306.135 178.164 -1196.89 PRESSAVG: 3965100 721.953 -19.1867 237.899 -19.1867 420.837 108.519 253.19 101.51 -1167.48 GPRESSAVG: 3965100 713.442 -13.9065 243.958 -16.2015 419.857 117.458 252.991 100.028 -1164.42 ENERGY: 3965100 6394.5156 12224.1348 5032.5115 228.4285 -113120.8959 1105.5673 2.3842 0.0000 35381.9232 -52751.4307 309.9944 -88133.3539 -52566.5928 309.9134 -12403.5185 -185.6829 455372.4085 -8.2306 -10.3722 SMD 3965200 -14.5525 -10.5649 -34.3459 0 -0 24.975 PRESSURE: 3965200 -11943.2 -94.4685 166.028 -94.4685 -12216.1 -256.906 183.206 -268.87 -13089.9 GPRESSURE: 3965200 622.214 173.527 261.65 81.4596 265.344 60.4873 161.173 -216.05 -1207.46 PRESSAVG: 3965200 704.479 -121.326 236.284 -121.326 459.949 36.8127 253.409 29.8331 -1154.04 GPRESSAVG: 3965200 708.418 -124.335 230.731 -120.419 460.002 41.1824 247.032 20.1212 -1160.03 ENERGY: 3965200 6418.3325 12340.7550 5043.4002 226.3585 -113164.8667 1155.5461 3.6381 0.0000 35309.4318 -52667.4044 309.3593 -87976.8362 -52482.3281 310.0376 -12416.3736 -106.6330 454866.0749 3.4622 2.7982 SMD 3965300 -14.45 -10.0972 -34.1473 0 0 -44.3723 PRESSURE: 3965300 -10930.8 -89.7697 229.165 -89.7697 -12049.3 -118.916 255.11 -137.662 -13295.5 GPRESSURE: 3965300 1209.3 -55.4869 114.325 60.2507 347.934 -4.49776 279.493 -78.5882 -1121.47 PRESSAVG: 3965300 827.959 -62.2244 126.292 -62.2244 523.669 61.307 147.508 44.2472 -1341.73 GPRESSAVG: 3965300 826.881 -67.3896 120.07 -60.8152 526.121 49.141 150.574 52.7733 -1343.05 ENERGY: 3965300 6402.0406 12279.5759 5044.4983 243.9799 -113310.3180 1284.1737 5.2964 0.0000 35329.4603 -52721.2929 309.5348 -88050.7532 -52540.3558 311.3801 -12091.8689 145.2548 454840.9360 3.2979 3.3173 SMD 3965400 -14.4262 -10.1223 -34.1191 0 0 -54.49 PRESSURE: 3965400 -10941.2 -153.876 493.38 -153.876 -11981.5 1.26047 519.069 -9.58334 -13164.6 GPRESSURE: 3965400 1104.23 -227.548 351.345 -176.175 453.917 -7.97719 245.692 -51.8057 -921.873 PRESSAVG: 3965400 809.583 -31.0358 171.012 -31.0358 514.368 69.9719 195.765 55.6641 -1253.15 GPRESSAVG: 3965400 806.425 -25.4006 183.532 -26.4683 498.655 76.83 196.475 60.5709 -1245.43 ENERGY: 3965400 6332.7122 12235.6515 4986.9916 224.1872 -113218.2574 1252.0752 4.0793 0.0000 35383.6618 -52798.8986 310.0096 -88182.5604 -52605.7592 311.2849 -12029.0896 212.0915 455628.7700 23.6009 19.8828 SMD 3965500 -14.1543 -10.8403 -33.8631 0 0 -143.79 PRESSURE: 3965500 -10646.7 205.06 641.271 205.06 -11447.5 -183.425 665.712 -196.451 -13360.3 GPRESSURE: 3965500 1600.86 -201.929 457.99 -159.628 749.834 -4.37761 469.021 -149.767 -1236.47 PRESSAVG: 3965500 782.562 -21.0321 210.609 -21.0321 396.865 130.191 236.813 117.096 -1197.91 GPRESSAVG: 3965500 781.598 -17.7797 203.967 -28.9876 398.077 134.821 238.045 99.0481 -1199.18 ENERGY: 3965500 6358.2830 12400.0692 5009.1858 233.0601 -113354.2141 1331.3892 4.9953 0.0000 35296.9849 -52720.2467 309.2502 -88017.2316 -52539.6813 309.7949 -11818.1823 371.4053 455355.2834 -6.1625 -6.5031 SMD 3965600 -14.2307 -11.0028 -34.5585 0 -0 97.443 PRESSURE: 3965600 -11882.4 447.346 164.936 447.346 -12099.3 143.401 185.774 127.37 -14141 GPRESSURE: 3965600 274.441 111.29 220.065 141.717 74.6989 217.05 5.51194 144.849 -1853.48 PRESSAVG: 3965600 844.278 55.5722 248.014 55.5722 475.735 4.59337 268.43 -11.3852 -1315.09 GPRESSAVG: 3965600 848.108 57.6884 247.906 62.9718 485.808 0.790609 273.788 -1.40209 -1320.39 ENERGY: 3965600 6425.4835 12299.9931 5006.0149 245.2195 -112849.7113 965.8239 4.3216 0.0000 35231.2143 -52671.6404 308.6740 -87902.8547 -52491.3819 310.5122 -12707.5786 -501.4468 456458.1226 1.6402 4.5105 SMD 3965700 -14.466 -11.1479 -34.3341 0 -0 19.1523 PRESSURE: 3965700 -11553.9 173.856 183.143 173.856 -11791.6 407.929 200.913 384.068 -13457.6 GPRESSURE: 3965700 877.582 99.1824 276.381 -0.852002 278.331 286.429 331.737 315.72 -1307.99 PRESSAVG: 3965700 789.111 57.997 210.048 57.997 443.781 205.005 229.641 185.085 -1215.98 GPRESSAVG: 3965700 790.435 52.5053 215.649 58.4249 438.015 199.641 238.728 187.408 -1217.53 ENERGY: 3965700 6375.1775 12422.8762 5036.7761 254.1798 -113192.6841 1193.3152 3.9636 0.0000 35293.6874 -52612.7084 309.2213 -87906.3957 -52426.3309 310.1881 -12267.6764 -50.6916 455580.6576 5.6365 3.6394 SMD 3965800 -14.6616 -11.4444 -34.1282 0 0 -52.7224 PRESSURE: 3965800 -11341.3 39.799 -2.09339 39.799 -11439.5 -59.326 16.5094 -85.2501 -13165.7 GPRESSURE: 3965800 1003.02 125.278 17.6774 217.756 603.701 53.5554 -34.0232 50.1973 -1132.86 PRESSAVG: 3965800 815.189 133.871 337.316 133.871 443.63 106.305 357.264 86.1227 -1385.88 GPRESSAVG: 3965800 814.637 143.564 330.754 130.046 442.743 111.694 336.299 86.1945 -1376.91 ENERGY: 3965800 6399.8903 12261.0777 5035.0684 249.9267 -113246.9200 1351.8225 4.2914 0.0000 35351.1962 -52593.6469 309.7252 -87944.8431 -52413.2355 310.3874 -11982.1576 157.9539 455874.2902 -42.3547 -39.8439 SMD 3965900 -14.6932 -11.2949 -34.1598 0 0 -42.108 PRESSURE: 3965900 -11614.6 -152.978 240.094 -152.978 -12110.1 -94.0645 250.789 -118.003 -13286.5 GPRESSURE: 3965900 574.879 -278.785 128.943 -67.2945 78.0338 -106.934 159.334 -156.085 -1465.41 PRESSAVG: 3965900 846.534 73.6857 217.803 73.6857 389.087 153.843 232.135 126.53 -1236.63 GPRESSAVG: 3965900 847.207 61.1091 211.223 70.7296 391.099 152.816 235.215 128.76 -1241.88 ENERGY: 3965900 6365.5490 12284.9089 5032.4883 253.6958 -112950.2361 992.6027 3.1800 0.0000 35493.9224 -52523.8890 310.9757 -88017.8114 -52338.9186 310.6513 -12337.0964 -270.8316 456480.9888 -0.3359 -1.1921 SMD 3966000 -14.8465 -11.231 -33.9871 0 0 -102.449 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3966000 -11048.8 334.378 239.276 334.378 -11795.1 279.978 253.051 255.007 -12495.6 GPRESSURE: 3966000 1233.86 11.9749 99.122 228.378 356.356 116.062 147.627 323.843 -628.72 PRESSAVG: 3966000 738.824 -49.5652 221.042 -49.5652 389.977 103.167 235.354 79.0101 -1139.76 GPRESSAVG: 3966000 735.873 -33.0709 225.813 -54.4754 387.081 102.322 245.162 74.3791 -1143.01 TIMING: 3966000 CPU: 4651.67, 0.0233537/step Wall: 4651.67, 0.0233537/step, 0.220562 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3966000 6353.1583 12309.3049 5019.8041 234.0867 -113195.5526 1174.3556 3.0234 0.0000 35530.9340 -52570.8856 311.2999 -88101.8196 -52380.7918 311.0416 -11779.8256 320.4979 455544.5951 -3.6546 -6.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3966000 WRITING COORDINATES TO DCD FILE AT STEP 3966000 WRITING COORDINATES TO RESTART FILE AT STEP 3966000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3966000 FINISHED WRITING RESTART VELOCITIES SMD 3966100 -14.7454 -10.9472 -33.876 0 0 -141.379 PRESSURE: 3966100 -11702.6 224.465 148.577 224.465 -11721 -502.556 160.95 -520.896 -12757.6 GPRESSURE: 3966100 386.314 111.913 261.604 -82.6161 309.629 -359.021 208.931 -328.688 -744.117 PRESSAVG: 3966100 705.364 138.815 261.707 138.815 352.262 52.9934 275.841 32.1087 -1027.57 GPRESSAVG: 3966100 697.173 131.023 266.974 133.577 352.714 53.1474 276.722 35.8214 -1025.15 ENERGY: 3966100 6394.5566 12306.2517 5037.2319 252.1406 -113156.1213 1079.4744 2.2639 0.0000 35516.9992 -52567.2029 311.1779 -88084.2021 -52384.2875 311.1455 -12060.4005 -16.0581 455554.3238 10.0183 8.2473 SMD 3966200 -14.6176 -10.9487 -33.8803 0 0 -140.229 PRESSURE: 3966200 -11413.3 -44.4964 47.8283 -44.4964 -11516.5 239.508 60.0749 226.79 -12951.9 GPRESSURE: 3966200 700.466 -194.673 32.207 -239.007 371.243 243.075 218.397 290.045 -799.674 PRESSAVG: 3966200 574.277 -28.593 167.83 -28.593 312.722 58.6183 179.198 41.387 -939.924 GPRESSAVG: 3966200 579.059 -32.3932 165.913 -28.0315 317.968 62.2043 178.164 47.0633 -940.93 ENERGY: 3966200 6411.9557 12341.1260 5050.4616 253.8347 -113033.8706 1063.6761 1.9411 0.0000 35348.9060 -52561.9694 309.7051 -87910.8754 -52377.4400 310.5278 -11960.5482 90.6785 456167.2924 -17.6418 -14.6343 SMD 3966300 -14.7821 -10.7025 -34.2036 0 0 -28.2708 PRESSURE: 3966300 -12199.9 -56.9552 -165.355 -56.9552 -11859.9 -204.812 -145.554 -207.718 -13179.4 GPRESSURE: 3966300 105.587 -2.10341 -41.0357 164.892 101.389 -82.6268 -26.0565 -80.2657 -1142.1 PRESSAVG: 3966300 562.805 -82.7117 125.385 -82.7117 517.4 -38.5246 140.783 -42.5983 -984.751 GPRESSAVG: 3966300 567.888 -80.5583 125.171 -59.6274 521.499 -30.6872 146.03 -50.5528 -988.64 ENERGY: 3966300 6339.9666 12334.4835 5086.0014 250.7001 -113101.0963 1040.5446 2.2795 0.0000 35553.3420 -52493.7788 311.4963 -88047.1207 -52300.2124 310.8334 -12413.0786 -311.7075 457013.8330 31.8178 33.5822 SMD 3966400 -14.9455 -10.4924 -33.9476 0 0 -117.562 PRESSURE: 3966400 -12015.8 -70.53 116.371 -70.53 -11896.9 119.648 134.707 108.732 -13310.1 GPRESSURE: 3966400 496.6 -193.038 206.452 -251.08 581.256 165.336 35.2032 48.1296 -884.857 PRESSAVG: 3966400 595.168 -2.7023 57.0062 -2.7023 446.998 166.316 75.9997 159.196 -1124.59 GPRESSAVG: 3966400 594.863 -0.327768 61.0324 -5.73638 447.373 153.876 58.5243 158.686 -1114.97 ENERGY: 3966400 6449.7916 12394.7948 5058.4817 281.5391 -113649.5906 1392.8180 2.3372 0.0000 35494.1711 -52575.6570 310.9779 -88069.8280 -52383.1431 311.0225 -12407.6292 64.3328 455342.2698 -27.4734 -24.2446 SMD 3966500 -14.6867 -10.8587 -34.31 0 -0 8.00429 PRESSURE: 3966500 -11603.3 -62.0073 -184.828 -62.0073 -11914.4 -43.965 -172.527 -63.2215 -13578.8 GPRESSURE: 3966500 741.875 -144.158 -0.328971 -149.41 174.877 229.525 -122.082 56.9767 -1589.65 PRESSAVG: 3966500 666.789 -98.8903 37.6518 -98.8903 491.803 19.7152 52.6544 5.16104 -1076.15 GPRESSAVG: 3966500 671.055 -101.311 40.9012 -113.556 487.297 23.2029 64.1534 -0.600469 -1084.67 ENERGY: 3966500 6403.7179 12492.7902 5113.4142 251.1158 -113156.3247 1058.0856 2.5992 0.0000 35192.8594 -52641.7425 308.3379 -87834.6019 -52461.3460 311.0182 -12365.4917 -224.2999 456670.5394 27.4812 24.5594 SMD 3966600 -14.734 -10.8442 -33.9745 0 0 -108.911 PRESSURE: 3966600 -10809.2 -260.399 -10.7415 -260.399 -11902.7 -187.476 7.18649 -205.456 -12842.8 GPRESSURE: 3966600 1223.13 75.9139 21.2899 -167.095 696.66 -98.3836 197.22 120.469 -743.969 PRESSAVG: 3966600 761.494 -51.8483 89.8628 -51.8483 420.809 83.3008 103.483 63.1002 -1269.05 GPRESSAVG: 3966600 758.616 -41.4594 89.0292 -53.8746 422.478 77.5325 110.191 75.1277 -1268.44 ENERGY: 3966600 6376.6977 12442.9891 5095.7286 258.7597 -113318.7806 1275.9632 3.4836 0.0000 35172.6560 -52692.5027 308.1609 -87865.1587 -52508.8889 310.0802 -11851.5479 391.9407 455383.1679 -28.9145 -29.1168 SMD 3966700 -14.7913 -10.2351 -34.087 0 0 -70.1878 PRESSURE: 3966700 -11984.6 55.9142 51.0748 55.9142 -12415.4 151.928 66.6098 139.36 -13473.8 GPRESSURE: 3966700 552.985 133.779 238.676 151.76 370.994 278.293 87.2207 128.794 -1194.39 PRESSAVG: 3966700 715.379 -71.6342 42.7181 -71.6342 468.927 51.1829 60.0953 33.629 -1172.85 GPRESSAVG: 3966700 711.158 -75.7802 46.8122 -58.1764 463.562 56.8371 57.3965 27.9719 -1173.83 ENERGY: 3966700 6504.0939 12399.4886 5032.7254 231.7488 -113433.1327 1089.8845 2.5736 0.0000 35472.5264 -52700.0916 310.7882 -88172.6179 -52519.5990 310.6754 -12624.6327 -90.1372 455158.7102 3.8174 0.2956 SMD 3966800 -14.9384 -10.282 -33.5928 0 0 -242.207 PRESSURE: 3966800 -11588 92.0585 -125.071 92.0585 -11776.9 -208.939 -112.03 -233.557 -13178.7 GPRESSURE: 3966800 549.348 -98.9554 147.081 -167.137 400.084 -208.08 128.191 -88.3295 -1190.23 PRESSAVG: 3966800 707.579 -50.2064 95.3695 -50.2064 419.434 63.9625 108.494 44.7954 -996.549 GPRESSAVG: 3966800 697.629 -68.9371 85.558 -52.1287 416.985 60.7169 112.506 44.3187 -987.05 ENERGY: 3966800 6355.2889 12342.6103 5009.5503 248.6340 -113071.0390 1077.2660 3.6811 0.0000 35323.3067 -52710.7017 309.4808 -88034.0084 -52528.2885 310.5876 -12181.2159 -80.2664 455775.0420 43.4881 42.5213 SMD 3966900 -14.4719 -10.3653 -33.8187 0 0 -164.086 PRESSURE: 3966900 -11477.7 192.307 -14.1579 192.307 -12262.1 -16.4451 -0.313234 -34.9566 -13294.6 GPRESSURE: 3966900 692.082 166.328 154.503 185.467 -109.779 108.365 157.521 -107.241 -1296.12 PRESSAVG: 3966900 674.565 19.6489 68.4465 19.6489 383.684 179.156 83.3835 158.811 -1079.62 GPRESSAVG: 3966900 676.064 27.8966 69.693 15.2491 391.093 179.914 82.8002 162.954 -1082.42 ENERGY: 3966900 6398.5252 12427.0583 5097.0870 270.2108 -113419.1575 1122.0109 3.0506 0.0000 35462.6928 -52638.5219 310.7021 -88101.2147 -52452.0781 310.2738 -12344.7854 -237.9400 455388.5886 -7.1234 -5.0865 SMD 3967000 -14.8596 -10.543 -34.0821 0 0 -72.9079 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3967000 -11728 -88.6593 -235.278 -88.6593 -11799.6 17.9898 -219.09 1.9875 -13539.4 GPRESSURE: 3967000 220.835 -41.7622 118.306 -4.91245 383.206 96.6998 -151.013 22.1222 -1291.68 PRESSAVG: 3967000 822.394 86.2234 67.5852 86.2234 383.556 46.0938 82.4501 29.4211 -1146.65 GPRESSAVG: 3967000 837.138 84.2399 75.1027 89.7816 390.041 43.9408 72.9268 25.2164 -1148.21 TIMING: 3967000 CPU: 4675.01, 0.0233438/step Wall: 4675.01, 0.0233438/step, 0.213985 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3967000 6436.9053 12359.2171 5053.1313 249.7920 -113168.7954 1143.0362 2.2997 0.0000 35193.5160 -52730.8978 308.3437 -87924.4138 -52554.1674 310.5301 -12355.6243 -229.2127 455805.1203 19.7655 26.3240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3967000 WRITING COORDINATES TO DCD FILE AT STEP 3967000 WRITING COORDINATES TO RESTART FILE AT STEP 3967000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3967000 FINISHED WRITING RESTART VELOCITIES SMD 3967100 -15.1296 -10.7452 -34.1367 0 0 -54.2985 PRESSURE: 3967100 -11150.8 334.317 222.154 334.317 -11385.5 120.694 235.822 100.593 -12864.9 GPRESSURE: 3967100 764.745 379.243 432.713 160.277 858.787 67.6822 425.495 191.147 -844.646 PRESSAVG: 3967100 630.22 60.4135 87.5092 60.4135 416.184 65.6044 103.107 45.1513 -932.857 GPRESSAVG: 3967100 629.438 63.7055 84.0677 58.2477 407.508 64.4052 113.206 35.446 -926.091 ENERGY: 3967100 6406.6984 12306.3799 5013.5576 263.5703 -113379.6238 1370.8199 2.0317 0.0000 35326.8153 -52689.7507 309.5116 -88016.5659 -52504.9055 309.4666 -11800.3794 259.6289 456227.5183 37.8492 36.9516 SMD 3967200 -14.8447 -10.4922 -34.1212 0 0 -60.0229 PRESSURE: 3967200 -11875.1 38.93 -264.12 38.93 -11777.1 -16.0998 -253.308 -38.9899 -13124.4 GPRESSURE: 3967200 501.326 -43.4692 -237.508 125.022 246.925 0.403269 -31.524 -11.9121 -926.889 PRESSAVG: 3967200 736.064 48.7824 92.8149 48.7824 357.806 -26.9585 105.655 -47.5572 -1093.73 GPRESSAVG: 3967200 734.474 46.7582 99.4618 47.6138 356.266 -25.8879 102.52 -36.2939 -1099.39 ENERGY: 3967200 6521.6161 12393.0929 4996.3607 241.2758 -113399.0212 1156.1842 2.3611 0.0000 35349.1529 -52738.9773 309.7073 -88088.1302 -52557.5665 310.7930 -12258.8703 -59.5460 455893.6170 0.0458 -2.8829 SMD 3967300 -14.7461 -10.8509 -34.2182 0 0 -26.6641 PRESSURE: 3967300 -11477.6 70.1858 -329.96 70.1858 -11823 162.204 -331.049 151.31 -13131.5 GPRESSURE: 3967300 1079.79 -100.258 -79.2783 -8.20494 489.199 47.6186 1.31575 78.7574 -681.218 PRESSAVG: 3967300 758.604 -52.9513 67.9909 -52.9513 329.788 -19.8942 70.6266 -35.5099 -1001.18 GPRESSAVG: 3967300 755.018 -47.4019 56.9588 -61.5009 333.253 -19.9973 72.6731 -32.3331 -994.518 ENERGY: 3967300 6377.8343 12288.9761 4974.0242 238.0830 -113577.9086 1402.6968 1.7940 0.0000 35512.3465 -52782.1536 311.1371 -88294.5002 -52595.9546 310.9522 -12144.0091 295.9221 456121.0192 29.0705 31.2511 SMD 3967400 -14.8364 -11.2454 -34.3715 0 -0 26.2336 PRESSURE: 3967400 -11216.7 360.409 0.621094 360.409 -12133 209.918 5.68318 195.155 -13112.6 GPRESSURE: 3967400 871.606 134.969 67.2511 142.359 297.183 188.67 81.2475 28.0308 -1014.89 PRESSAVG: 3967400 802.701 10.8482 66.9691 10.8482 305.371 -44.7032 69.2694 -59.8615 -1177.74 GPRESSAVG: 3967400 799.611 4.89947 64.4622 23.0437 307.893 -49.3302 61.4946 -66.8719 -1178.43 ENERGY: 3967400 6415.8235 12399.0501 4969.8599 243.6670 -113302.7861 1220.7767 1.8687 0.0000 35214.1383 -52837.6020 308.5244 -88051.7403 -52655.1581 310.3571 -12154.0817 51.2986 456821.0358 -23.2212 -23.6435 SMD 3967500 -15.1236 -11.6059 -34.0325 0 0 -91.8757 PRESSURE: 3967500 -11910.5 -265.493 120.524 -265.493 -12875.2 189.339 132.198 171.84 -13609.6 GPRESSURE: 3967500 649.477 -217.765 28.7669 -80.9857 -353.749 3.86998 236.027 63.0893 -1487.2 PRESSAVG: 3967500 853.122 70.3976 -2.24684 70.3976 317.981 -45.2914 4.58895 -57.3367 -1030.18 GPRESSAVG: 3967500 851.411 68.8222 -11.23 74.6332 316.632 -40.4765 11.1992 -52.9618 -1040.41 ENERGY: 3967500 6468.3542 12229.4865 5025.2903 247.3017 -113362.3793 1164.1889 1.8591 0.0000 35291.3881 -52934.5104 309.2012 -88225.8985 -52749.2446 310.1775 -12798.4582 -397.1577 456724.9682 46.9761 42.5458 SMD 3967600 -14.7598 -11.678 -34.2582 0 0 -13.8415 PRESSURE: 3967600 -11671 -542.891 143.556 -542.891 -12265 -184.216 154.16 -195.692 -13775.8 GPRESSURE: 3967600 483.008 -450.87 77.1387 -151.825 17.5314 -152.44 166.131 -195.334 -1608.08 PRESSAVG: 3967600 918.898 -76.4838 92.7304 -76.4838 257.602 7.29943 108.768 -6.55725 -1122.8 GPRESSAVG: 3967600 915.764 -73.2052 103.351 -82.0224 252.478 4.83386 112.067 -1.41062 -1124.21 ENERGY: 3967600 6470.8614 12232.7872 4936.7728 238.7321 -113286.2570 1000.8215 1.6539 0.0000 35524.1130 -52880.5151 311.2402 -88404.6282 -52699.1056 309.8594 -12570.5801 -369.1804 456151.1609 17.8990 14.6763 SMD 3967700 -14.3937 -11.6274 -34.1902 0 0 -37.784 PRESSURE: 3967700 -10876.8 -114.147 38.7418 -114.147 -11302.7 -167.964 54.8916 -186.294 -12744.9 GPRESSURE: 3967700 722.116 106.421 197.989 -10.6988 575.677 -179.603 -46.5547 -91.2277 -858.11 PRESSAVG: 3967700 765.588 -64.8695 88.2077 -64.8695 390.293 0.742014 102.793 -16.5551 -1181.57 GPRESSAVG: 3967700 775.827 -54.6652 90.5169 -66.9231 391.008 4.52791 91.0003 -15.1076 -1180.42 ENERGY: 3967700 6430.0536 12257.8602 4942.0766 242.2200 -113411.2655 1227.1486 2.9854 0.0000 35324.9042 -52984.0169 309.4948 -88308.9211 -52796.0001 310.0046 -11641.4695 146.5608 455652.2953 -8.5619 -4.5290 SMD 3967800 -14.2097 -11.4482 -34.1837 0 0 -40.4106 PRESSURE: 3967800 -11110.6 -209.069 254.89 -209.069 -11728.2 24.3916 270.166 4.92002 -13006.6 GPRESSURE: 3967800 927.567 -124.301 182.785 105.683 681.503 -45.5177 235.967 35.2394 -1117.06 PRESSAVG: 3967800 755.45 -82.9384 130.423 -82.9384 294.627 -17.6829 145.556 -35.3601 -1051.59 GPRESSAVG: 3967800 755.773 -87.5081 133.489 -77.0602 299.557 -14.4536 147.188 -49.6913 -1043.14 ENERGY: 3967800 6412.9264 12114.3320 4973.3051 258.1576 -113564.3519 1396.7212 2.8554 0.0000 35472.0025 -52934.0518 310.7836 -88406.0543 -52744.2987 309.2145 -11948.4779 164.0032 456435.8002 -0.5046 4.0632 SMD 3967900 -14.2951 -11.5 -33.9176 0 0 -133.188 PRESSURE: 3967900 -11582.4 -322.044 231.422 -322.044 -12050.7 204.496 253.114 190.177 -12568.2 GPRESSURE: 3967900 963.613 -375.66 222.35 -340.475 250.545 214.168 209.827 200.624 -664.4 PRESSAVG: 3967900 843.096 -38.2193 75.0311 -38.2193 251.354 113.729 92.3639 99.4194 -1049.08 GPRESSAVG: 3967900 836.749 -38.6241 62.3844 -51.2028 254.658 113.187 110.783 106.799 -1056.43 ENERGY: 3967900 6439.4827 12350.7435 5020.9057 238.2510 -113471.5868 1321.7943 2.9583 0.0000 35144.5009 -52952.9504 307.9143 -88097.4513 -52764.8303 309.7272 -12067.1071 183.2526 456234.7490 15.1227 11.6594 SMD 3968000 -14.6389 -11.4275 -33.7167 0 0 -203.326 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3968000 -11211.6 -208.255 184.452 -208.255 -11363.5 122.865 203.487 118.808 -12534.9 GPRESSURE: 3968000 1184.56 -221.345 342.795 -196.719 535.406 144.862 161.497 168.784 -673.943 PRESSAVG: 3968000 804.682 -47.034 87.0008 -47.034 290.539 135.624 106.255 126.102 -1063.36 GPRESSAVG: 3968000 812.555 -52.5174 97.3424 -36.7627 276.955 134.547 98.9016 133.013 -1063.75 TIMING: 3968000 CPU: 4698.61, 0.0235972/step Wall: 4698.61, 0.0235972/step, 0.209753 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3968000 6277.8443 12315.3143 5027.4686 232.7010 -113759.1114 1422.5244 3.0232 0.0000 35564.0748 -52916.1608 311.5903 -88480.2356 -52729.0621 310.7648 -11703.3745 348.6752 455364.2915 10.6194 8.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3968000 WRITING COORDINATES TO DCD FILE AT STEP 3968000 WRITING COORDINATES TO RESTART FILE AT STEP 3968000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3968000 FINISHED WRITING RESTART VELOCITIES SMD 3968100 -14.5553 -11.2008 -34.1649 0 0 -47.9694 PRESSURE: 3968100 -11227.2 -302.39 228.564 -302.39 -12093.2 210.822 247.981 208.62 -13454.1 GPRESSURE: 3968100 741.668 -57.482 142.194 38.3679 157.811 164.407 244.067 81.4689 -1315.16 PRESSAVG: 3968100 830.971 -145.052 163.093 -145.052 397.492 69.6806 184.217 62.3581 -1173.39 GPRESSAVG: 3968100 827.823 -142.984 161.869 -144.856 407.193 76.6297 181.633 58.7729 -1174.06 ENERGY: 3968100 6438.2908 12286.3902 4979.7927 249.0717 -113249.8018 1087.7475 3.1487 0.0000 35338.9068 -52866.4533 309.6175 -88205.3601 -52677.6303 310.3890 -12258.1775 -138.5596 456936.3605 18.3570 20.3180 SMD 3968200 -14.7393 -11.0415 -34.2954 0 0 -2.97916 PRESSURE: 3968200 -11533.3 -229.687 343.491 -229.687 -12184.3 89.6208 361.716 86.6972 -13686.6 GPRESSURE: 3968200 684.385 -89.3383 210.153 -154.13 82.566 62.6816 248.25 67.0586 -1256.73 PRESSAVG: 3968200 871.741 -126.798 123.178 -126.798 305.061 95.6068 139.576 91.8351 -1198.33 GPRESSAVG: 3968200 869.054 -112.409 122.503 -130.076 304.852 83.3908 141.466 102.087 -1193.72 ENERGY: 3968200 6387.8886 12442.1078 5015.7974 232.6836 -113250.3754 1031.0328 2.6143 0.0000 35263.0276 -52875.2232 308.9527 -88138.2509 -52684.0891 309.5737 -12468.0678 -163.2602 456720.6928 -7.1746 -6.6057 LDB: ============= START OF LOAD BALANCING ============== 4711.51 LDB: ============== END OF LOAD BALANCING =============== 4711.51 SMD 3968300 -15.0253 -10.7793 -34.0773 0 0 -79.1146 PRESSURE: 3968300 -11279.1 -189.709 196.934 -189.709 -12204.2 422.698 212.58 420.452 -13698.3 GPRESSURE: 3968300 736.46 -188.419 236.834 -274.743 18.8539 399.983 179.396 339.287 -1476.21 PRESSAVG: 3968300 791.74 -22.2224 185.375 -22.2224 261.266 116.379 202.271 118.667 -1097.77 GPRESSAVG: 3968300 789.056 -34.4546 188.666 -24.1942 254.119 125.011 187.798 104.809 -1105.71 ENERGY: 3968300 6348.0134 12339.2756 4933.5984 230.5236 -113127.8036 944.1415 1.3554 0.0000 35503.9559 -52826.9398 311.0636 -88330.8957 -52634.2532 310.0442 -12393.8399 -240.2987 456870.4407 -14.9220 -20.8448 LDB: ============= START OF LOAD BALANCING ============== 4713.85 LDB: TIME 4713.85 LOAD: AVG 1.62319 MAX 1.69902 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33501 LDB: TIME 4713.85 LOAD: AVG 1.62319 MAX 1.69902 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33501 LDB: ============== END OF LOAD BALANCING =============== 4713.86 SMD 3968400 -15.0603 -10.5693 -33.6172 0 0 -239.302 PRESSURE: 3968400 -12117.7 127.722 376.311 127.722 -12606.6 221.184 394.539 212.635 -14119.1 GPRESSURE: 3968400 71.8289 80.3076 286.889 117.372 -475.468 128.106 259.544 176.675 -2043.82 PRESSAVG: 3968400 809.839 25.5622 180.317 25.5622 337.562 -30.8107 195.64 -38.9309 -1190.13 GPRESSAVG: 3968400 813.963 30.6642 182.685 25.7513 336.174 -35.1851 204.999 -38.658 -1186.76 ENERGY: 3968400 6419.0989 12227.4223 5013.2882 242.4429 -113171.2674 1043.0003 2.1789 0.0000 35457.5797 -52766.2563 310.6573 -88223.8360 -52581.8599 310.6620 -12947.7928 -815.8194 457389.8696 -14.2419 -12.2076 SMD 3968500 -14.9804 -10.4244 -33.623 0 0 -237.603 PRESSURE: 3968500 -11866.3 -176.429 20.8428 -176.429 -11721.4 -74.7933 39.5238 -85.481 -13283.6 GPRESSURE: 3968500 471.745 19.7354 -11.2468 15.9064 335.572 -53.2577 156.262 128.063 -1316.29 PRESSAVG: 3968500 749.282 71.5268 75.1013 71.5268 429.161 -11.3521 94.3129 -20.6351 -1142.73 GPRESSAVG: 3968500 747.15 73.4046 71.6264 74.8761 432.222 -7.74213 93.2079 -23.5695 -1142.24 ENERGY: 3968500 6441.0081 12337.9445 5001.1840 258.3550 -113173.7010 1036.4910 2.9294 0.0000 35308.9984 -52786.7906 309.3555 -88095.7890 -52602.1884 310.1415 -12290.4521 -169.6576 455683.7797 11.9043 12.3783 SMD 3968600 -14.9025 -10.2935 -33.9622 0 0 -120.112 PRESSURE: 3968600 -10911.6 180.91 340.555 180.91 -10909.5 0.277365 353.231 -6.20766 -12578.1 GPRESSURE: 3968600 1211.99 64.6168 250.048 80.7284 992.584 126.055 274.53 200.884 -439.041 PRESSAVG: 3968600 702.429 60.6985 86.8492 60.6985 407.173 -106.228 99.8591 -113.216 -1169.56 GPRESSAVG: 3968600 706.233 54.7787 87.5502 62.9531 404.316 -96.6033 109.765 -112.528 -1172.23 ENERGY: 3968600 6414.3168 12455.9927 4960.5972 235.4484 -113437.6546 1269.6687 1.9940 0.0000 35417.5572 -52682.0797 310.3066 -88099.6369 -52503.9097 310.4157 -11466.4133 588.5120 454848.6446 -19.9867 -20.5593 SMD 3968700 -15.1709 -10.3392 -33.4673 0 0 -292.41 PRESSURE: 3968700 -11464.3 64.4984 256.87 64.4984 -11033.3 202.122 282.777 191.829 -13013.3 GPRESSURE: 3968700 1036.54 -46.5669 59.9732 31.7446 808.925 193.494 209.535 294.357 -729.141 PRESSAVG: 3968700 740.984 -37.6353 235.793 -37.6353 310.961 29.0046 256.707 18.8059 -1107.93 GPRESSAVG: 3968700 734.75 -37.4869 231.7 -41.2866 321.937 17.7714 244.684 28.3487 -1105.78 ENERGY: 3968700 6441.7654 12263.1914 4963.0885 241.6765 -113247.7468 1230.9426 3.2685 0.0000 35408.7188 -52695.0951 310.2292 -88103.8139 -52513.2678 309.8010 -11836.9579 372.1073 455624.8143 -18.6606 -16.3637 SMD 3968800 -15.0635 -10.5669 -33.771 0 0 -187.259 PRESSURE: 3968800 -11931.5 -16.0625 5.91 -16.0625 -12340.2 -307.499 30.0805 -319.256 -13121.1 GPRESSURE: 3968800 460.602 -96.7931 161.418 141.896 72.3133 -174.751 218.722 24.5003 -1207.1 PRESSAVG: 3968800 868.471 -23.8724 290.258 -23.8724 433.698 -40.0502 315.839 -48.4463 -1244.89 GPRESSAVG: 3968800 872.187 -28.1408 288.116 -15.3021 428.821 -34.4694 318.76 -49.5705 -1245.3 ENERGY: 3968800 6445.3432 12285.3778 5045.1508 243.3605 -113309.8329 1131.1035 3.7602 0.0000 35494.2399 -52661.4970 310.9785 -88155.7369 -52479.6686 310.9190 -12464.2681 -224.7288 455628.9052 19.0939 18.5684 SMD 3968900 -15.0454 -10.5167 -33.4584 0 0 -296.18 PRESSURE: 3968900 -11231.6 -51.3993 274.597 -51.3993 -11790.5 -28.9582 290.356 -42.2266 -13621 GPRESSURE: 3968900 793.85 84.4252 196.149 -41.4838 569.391 132.083 213.162 -244.575 -1413.44 PRESSAVG: 3968900 851.422 37.8304 141.443 37.8304 300.848 -53.3987 163.508 -65.8303 -1159.08 GPRESSAVG: 3968900 845.772 49.0969 139.614 30.3777 303.019 -56.2447 169.753 -64.8914 -1155.7 ENERGY: 3968900 6401.2655 12328.5490 5032.8366 246.6248 -113214.1519 1230.5454 4.1824 0.0000 35247.3132 -52722.8351 308.8150 -87970.1483 -52535.7279 310.9760 -12214.3398 -16.7315 455244.9452 -2.2688 -2.3036 SMD 3969000 -14.7464 -10.5781 -33.7019 0 0 -211.933 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3969000 -11606 -66.0285 112.692 -66.0285 -12020.6 385.7 129.351 376.101 -13207.4 GPRESSURE: 3969000 576.946 -99.8424 116.919 8.21105 161.139 517.795 49.8809 380.651 -1063.01 PRESSAVG: 3969000 923.787 -5.16952 171.404 -5.16952 255.821 81.4608 187.059 73.3603 -1131.25 GPRESSAVG: 3969000 930.88 -19.09 172.707 0.303891 248.964 76.6307 186.926 63.421 -1127.26 TIMING: 3969000 CPU: 4722.04, 0.0234287/step Wall: 4722.04, 0.0234287/step, 0.201747 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3969000 6421.1071 12376.8358 5027.5654 238.9745 -112990.7643 1047.3062 4.5194 0.0000 35179.1724 -52695.2835 308.2180 -87874.4559 -52510.0163 310.0422 -12278.0224 -108.3068 456248.0017 16.1187 17.5281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3969000 WRITING COORDINATES TO DCD FILE AT STEP 3969000 WRITING COORDINATES TO RESTART FILE AT STEP 3969000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3969000 FINISHED WRITING RESTART VELOCITIES SMD 3969100 -14.5819 -11.1162 -34.3208 0 -0 2.71277 PRESSURE: 3969100 -11227.6 -192.829 98.433 -192.829 -12000.7 -284.378 113.522 -301.082 -13143.3 GPRESSURE: 3969100 851.693 -108.582 144.556 -235.086 228.595 -209 184.599 10.0151 -1193.69 PRESSAVG: 3969100 835.741 -93.5187 91.8043 -93.5187 200.759 90.7966 107.342 81.3967 -1006.79 GPRESSAVG: 3969100 833.608 -88.7181 108.154 -108.346 202.295 101.491 93.0195 83.658 -1006.47 ENERGY: 3969100 6382.9508 12287.2766 5076.2350 235.0254 -113352.8938 1306.9675 3.2660 0.0000 35279.7264 -52781.4460 309.0990 -88061.1725 -52589.4883 310.2162 -12123.8777 -37.8015 455451.7143 9.9030 9.8125 SMD 3969200 -15.0207 -11.3403 -34.5592 0 -0 85.1716 PRESSURE: 3969200 -10560.7 -25.7013 -21.2515 -25.7013 -11569.8 52.2305 -11.5515 36.0385 -13350.3 GPRESSURE: 3969200 1378.97 -154.225 16.053 -65.9873 689.056 -26.1317 149.143 162.733 -1150.88 PRESSAVG: 3969200 857.172 37.9001 144.634 37.9001 218.398 -47.5292 157.558 -68.6057 -1132.21 GPRESSAVG: 3969200 858.406 40.2251 135.041 46.7341 218.687 -51.5667 168.045 -66.1966 -1134.77 ENERGY: 3969200 6391.4074 12229.3550 5074.0291 250.0945 -113732.8281 1471.6315 2.3898 0.0000 35481.9890 -52831.9317 310.8711 -88313.9208 -52646.0578 310.6685 -11826.9416 305.7182 454684.2217 -18.8784 -19.2269 SMD 3969300 -14.8141 -10.6595 -34.4926 0 -0 61.7132 PRESSURE: 3969300 -10902.2 -325.285 -184.814 -325.285 -11826.5 -129.264 -167.599 -142.729 -12773 GPRESSURE: 3969300 1169.01 -76.2791 34.9171 -284.058 423.448 -27.9054 -62.4975 19.2882 -741.878 PRESSAVG: 3969300 891.043 79.8178 35.5434 79.8178 177.236 8.04621 46.7109 -8.9342 -1042.48 GPRESSAVG: 3969300 887.186 74.6503 31.0719 85.9799 181.339 7.23177 44.0184 -12.5749 -1045.48 ENERGY: 3969300 6311.8107 12222.5810 5035.4737 237.0418 -112995.1721 1159.8448 3.8334 0.0000 35156.7140 -52867.8728 308.0213 -88024.5868 -52679.4165 310.2493 -11833.8862 283.5262 455350.4606 8.5996 7.6817 SMD 3969400 -14.8219 -10.8328 -34.4495 0 -0 46.3714 PRESSURE: 3969400 -11486.9 37.4905 303.294 37.4905 -11668.9 -33.632 322.449 -55.1211 -13212 GPRESSURE: 3969400 787.858 16.0682 81.5426 88.5115 462.939 -48.2236 201.002 42.768 -1157.17 PRESSAVG: 3969400 873.973 35.4325 171.462 35.4325 203.503 72.7093 191.985 61.2625 -1017.58 GPRESSAVG: 3969400 874.915 35.4286 168.581 21.2329 206.561 64.4673 181.629 64.6364 -1022.46 ENERGY: 3969400 6388.5200 12179.1304 5077.9790 243.5577 -113165.9361 1055.1316 4.6323 0.0000 35436.2750 -52780.7102 310.4706 -88216.9852 -52589.4926 309.8055 -12122.6006 31.2091 454610.0532 19.9659 19.6709 SMD 3969500 -14.5848 -11.3807 -34.7354 0 -0 145.367 PRESSURE: 3969500 -11496.9 -36.0354 -215.665 -36.0354 -11475.5 -45.5801 -205.787 -66.6525 -13154.6 GPRESSURE: 3969500 785.449 -16.1924 20.9368 -44.4519 790.314 22.293 40.8725 122.485 -886.965 PRESSAVG: 3969500 653.655 -14.8104 127.362 -14.8104 417.832 39.8072 141.88 20.7588 -1078.74 GPRESSAVG: 3969500 666.548 -10.6141 132.295 -7.27649 404.21 43.2386 161.282 24.1536 -1074.99 ENERGY: 3969500 6399.3844 12413.3878 5016.3887 249.1769 -113315.5804 1166.9464 2.5865 0.0000 35319.0447 -52748.6649 309.4435 -88067.7097 -52557.6970 310.3871 -12042.3119 229.5993 453987.4130 -2.4177 -1.4095 SMD 3969600 -14.3379 -11.3171 -34.5658 0 -0 86.0965 PRESSURE: 3969600 -11758.9 314.031 198.443 314.031 -11761.5 -28.9026 207.959 -48.8557 -13629 GPRESSURE: 3969600 691.975 186.548 299.824 78.4651 589.878 -2.16233 61.0498 -40.8098 -1110.09 PRESSAVG: 3969600 646.492 39.493 36.734 39.493 372.239 75.6609 47.1817 55.4749 -1068.17 GPRESSAVG: 3969600 642.285 39.7963 43.1582 34.1421 380.478 83.7098 44.0323 46.1448 -1065.06 ENERGY: 3969600 6397.2731 12321.7989 5017.0089 255.5124 -113199.6646 1125.3977 2.4947 0.0000 35335.2251 -52744.9538 309.5853 -88080.1789 -52558.4660 310.1700 -12383.1132 57.2553 454948.7973 -16.4798 -14.0986 SMD 3969700 -14.6357 -11.4452 -34.3921 0 -0 25.3878 PRESSURE: 3969700 -11330.6 110.878 -164.806 110.878 -11920.3 10.298 -164.261 -4.51699 -13524.7 GPRESSURE: 3969700 774.993 -5.14815 -48.1183 -65.9641 374.333 -85.9474 -98.2657 15.6981 -1224.13 PRESSAVG: 3969700 726.498 57.1401 41.3404 57.1401 423.616 106.295 43.8402 88.8883 -1141.56 GPRESSAVG: 3969700 711.746 61.8978 33.6751 54.9008 429.658 94.4395 34.1063 84.1817 -1142.66 ENERGY: 3969700 6355.4272 12194.5383 4955.1254 255.2643 -113233.4948 1196.9735 2.4890 0.0000 35497.3326 -52776.3445 311.0056 -88273.6771 -52580.3978 310.4540 -12258.5576 -24.9344 456000.2824 2.8517 -0.4192 SMD 3969800 -14.5625 -10.694 -34.4741 0 -0 53.5163 PRESSURE: 3969800 -11791.7 -64.2565 -75.4457 -64.2565 -11708.5 -213.737 -74.5216 -221.645 -13255 GPRESSURE: 3969800 671.131 -211.325 27.4777 83.4538 236.943 -182.932 62.366 -179.878 -1201.29 PRESSAVG: 3969800 734.12 -0.369556 -19.2062 -0.369556 304.974 -18.575 -19.3345 -30.4207 -1106.96 GPRESSAVG: 3969800 744.668 -0.556172 -9.99365 5.2227 293.303 -23.0202 -25.5702 -10.6974 -1103.28 ENERGY: 3969800 6382.5055 12245.7806 5018.2032 239.3033 -113094.3637 1041.9537 0.7672 0.0000 35403.4714 -52762.3789 310.1832 -88165.8503 -52577.6427 310.2825 -12251.7271 -97.7385 456361.9963 -22.6205 -21.7688 SMD 3969900 -14.8182 -10.9654 -34.5151 0 -0 67.4338 PRESSURE: 3969900 -11822.2 -9.23861 -462.547 -9.23861 -11620.4 -93.2378 -456.062 -94.3855 -13175.8 GPRESSURE: 3969900 464.329 -86.2841 -320.38 97.6842 488.432 94.2815 -237.447 -53.15 -1200.27 PRESSAVG: 3969900 771.768 59.8352 22.8771 59.8352 494.335 -13.1922 26.9026 -19.9214 -1147.75 GPRESSAVG: 3969900 777.533 50.0319 15.6591 60.0528 501.75 -2.58392 42.7925 -44.3582 -1152.31 ENERGY: 3969900 6426.1473 12330.2207 5036.1995 229.6168 -113042.1647 1079.0708 1.1899 0.0000 35221.2611 -52718.4587 308.5868 -87939.7199 -52526.4298 310.0138 -12206.1294 -82.5020 455799.1509 39.4521 42.3234 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3970000 -14.8048 -10.7126 -34.4872 0 -0 57.4059 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3970000 -11629.3 161.825 238.708 161.825 -11595.7 112.7 247.242 95.2645 -13120.4 GPRESSURE: 3970000 863.412 52.593 204.658 55.6704 598.549 304.824 205.853 197.095 -1091.79 PRESSAVG: 3970000 698.698 -62.8018 44.3896 -62.8018 321.734 42.2211 53.3625 35.0014 -1096.13 GPRESSAVG: 3970000 688.742 -66.8756 36.0791 -59.5264 323.929 32.0008 57.9447 57.3085 -1095.87 TIMING: 3970000 CPU: 4745.46, 0.0234236/step Wall: 4745.46, 0.0234236/step, 0.195197 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970000 6449.9253 12188.7031 5062.6837 242.9886 -113570.8125 1379.9399 1.6419 0.0000 35423.2007 -52821.7293 310.3561 -88244.9300 -52635.2718 309.9740 -12115.1079 123.3888 456633.2964 -25.2322 -27.7346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 WRITING COORDINATES TO DCD FILE AT STEP 3970000 WRITING COORDINATES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART VELOCITIES SMD 3970100 -14.5362 -10.4019 -34.2174 0 0 -36.6863 PRESSURE: 3970100 -11676.4 -59.3574 -80.8456 -59.3574 -12259.8 337.969 -74.2925 320.736 -13358.4 GPRESSURE: 3970100 436.981 -240.864 -11.9528 -116.414 372.114 179.782 85.7504 232.965 -1095.76 PRESSAVG: 3970100 678.248 40.4992 95.3281 40.4992 449.513 133.848 102.476 117.021 -1151.35 GPRESSAVG: 3970100 675.664 51.4121 107.104 35.0696 448.818 143.218 101.624 96.9196 -1147.83 ENERGY: 3970100 6494.4627 12170.8517 5032.9402 240.2981 -113435.4029 1436.5908 1.6013 0.0000 35252.1718 -52806.4862 308.8576 -88058.6581 -52629.2632 309.7569 -12431.5255 -95.5541 455774.2365 -7.8624 -7.7833 SMD 3970200 -14.2188 -10.3543 -34.5252 0 -0 69.9032 PRESSURE: 3970200 -11265.2 122.334 -10.0083 122.334 -12276.3 117.427 -9.1086 94.3058 -12888.9 GPRESSURE: 3970200 560.505 -168.048 15.9337 -49.1507 319.235 0.265052 123.61 -150.821 -1028.19 PRESSAVG: 3970200 703.526 -0.866987 192.474 -0.866987 383.497 128.453 194.301 109.632 -1091.06 GPRESSAVG: 3970200 700.103 0.431683 185.822 4.10602 382.172 134.734 184.479 124.127 -1102.42 ENERGY: 3970200 6413.4115 12226.2523 5042.9367 244.6281 -113062.5811 1106.6161 1.4692 0.0000 35208.3802 -52818.8871 308.4739 -88027.2672 -52637.2642 310.0606 -12143.4742 -49.4848 455870.3796 -1.3472 -6.7150 SMD 3970300 -14.5093 -10.5909 -34.9462 0 -0 215.8 PRESSURE: 3970300 -11418.5 -256.264 339.662 -256.264 -12264.1 -53.9037 343.736 -84.4857 -13188.4 GPRESSURE: 3970300 827.872 -258.347 230.218 -191.093 268.637 54.4181 184.437 -143.857 -994.198 PRESSAVG: 3970300 701.523 -81.8227 177.998 -81.8227 364.822 177.61 181.706 149.127 -1103.52 GPRESSAVG: 3970300 709.504 -84.5229 172.875 -77.8738 364.567 168.784 188.9 149.894 -1097.2 ENERGY: 3970300 6425.2626 12292.7187 5034.0362 245.4637 -113426.2900 1338.7724 2.5221 0.0000 35262.9747 -52824.5397 308.9523 -88087.5144 -52643.6175 309.9098 -12290.3495 34.1037 455975.6206 -12.3905 -7.7100 SMD 3970400 -14.3263 -10.9035 -34.7621 0 -0 151.483 PRESSURE: 3970400 -11232.7 -170.044 65.2138 -170.044 -12083 120.533 73.4074 92.9724 -13231.3 GPRESSURE: 3970400 771.453 -41.6596 134.387 7.00026 319.015 117.78 116.239 -0.517733 -1127.33 PRESSAVG: 3970400 757.444 -120.931 223.549 -120.931 366.101 142.753 229.316 117.486 -1159.91 GPRESSAVG: 3970400 756.82 -113.797 227.155 -133.806 370.642 136.177 227.318 103.906 -1158.56 ENERGY: 3970400 6316.3973 12211.6471 5060.3668 231.9645 -113368.2064 1324.7501 3.7231 0.0000 35313.3633 -52905.9941 309.3937 -88219.3574 -52715.2937 310.1801 -12182.3563 -12.2888 455898.0503 -12.1207 -10.3674 SMD 3970500 -14.3593 -11.0052 -34.2816 0 0 -15.7866 PRESSURE: 3970500 -11475.5 116.959 460.523 116.959 -11754.7 156.224 464.819 132.734 -12716.2 GPRESSURE: 3970500 1193.72 152.023 402.05 -12.165 731.489 38.3689 379.742 53.0758 -815.5 PRESSAVG: 3970500 794.36 -91.5478 278.839 -91.5478 351.845 -44.5935 283.557 -69.385 -1104.92 GPRESSAVG: 3970500 794.912 -101.965 282.982 -81.2599 352.457 -38.9289 277.27 -57.9893 -1106.04 ENERGY: 3970500 6386.6107 12269.0019 4973.8636 228.4291 -113200.7080 1104.0091 3.4484 0.0000 35345.5655 -52889.7797 309.6759 -88235.3452 -52708.1982 309.6431 -11982.1095 369.9019 455462.6549 13.7617 13.7778 SMD 3970600 -13.8647 -10.6611 -34.2439 0 0 -29.2208 PRESSURE: 3970600 -12132.3 -292.006 328.907 -292.006 -12383.6 328.289 340.463 299.092 -13430.5 GPRESSURE: 3970600 310.816 -309.926 395.531 -106.016 20.9268 145.448 341.192 110.969 -1382.44 PRESSAVG: 3970600 690.473 -8.19047 253.802 -8.19047 421.047 158.283 264.671 130.983 -1126.21 GPRESSAVG: 3970600 692.895 -9.53274 254.923 -9.87599 410.896 158.949 267.147 120.964 -1123.22 ENERGY: 3970600 6449.7129 12330.9759 5022.3909 230.0000 -113310.2660 1213.4940 3.6355 0.0000 35231.2499 -52828.8070 308.6743 -88060.0569 -52640.9932 309.8588 -12648.7827 -350.2312 456142.8603 -4.8983 -6.4748 SMD 3970700 -13.3759 -10.8909 -34.4188 0 -0 31.204 PRESSURE: 3970700 -11614 -161.356 292.605 -161.356 -11896.8 -54.8146 304.095 -68.328 -12792.5 GPRESSURE: 3970700 656.243 74.9099 140.447 -151.286 500.803 -143.76 246.343 -83.4151 -916.591 PRESSAVG: 3970700 807.072 -42.0864 312.865 -42.0864 332.223 82.0647 325.035 62.7694 -1042.24 GPRESSAVG: 3970700 804.14 -31.5139 305.808 -53.6332 324.253 74.6208 318.359 72.3367 -1045.98 ENERGY: 3970700 6443.4730 12273.0455 5011.9761 242.8732 -113129.2797 1173.5375 2.1447 0.0000 35150.2446 -52831.9851 307.9646 -87982.2296 -52643.2514 308.6537 -12101.1073 80.1514 456269.6313 32.3506 27.4719 SMD 3970800 -13.695 -11.2602 -34.2716 0 0 -20.2999 PRESSURE: 3970800 -11955 -400.34 -11.0003 -400.34 -12280.9 -150.187 0.421399 -169.347 -13142.2 GPRESSURE: 3970800 683.275 -217.66 -87.6021 -55.4819 183.477 -102.518 261.019 -54.699 -1223.74 PRESSAVG: 3970800 751.711 -93.3386 154.088 -93.3386 238.964 -17.3565 165.055 -33.7497 -1066.76 GPRESSAVG: 3970800 745.304 -94.6223 156.552 -82.6262 243.158 -3.42409 174.708 -34.7594 -1063.82 ENERGY: 3970800 6345.5759 12223.8750 5078.8634 268.7841 -113327.3203 1239.0506 2.0483 0.0000 35218.3910 -52950.7319 308.5616 -88169.1229 -52758.7849 309.3542 -12459.3585 -118.9958 455424.5366 -25.3617 -25.1189 SMD 3970900 -14.3942 -11.5508 -34.3202 0 0 -3.74462 PRESSURE: 3970900 -11575.2 -70.1313 421.362 -70.1313 -11461.1 276.466 435.705 251.427 -12883.1 GPRESSURE: 3970900 560.286 -139.91 325.528 16.7703 554.295 90.19 460.469 255.819 -1267.73 PRESSAVG: 3970900 693.686 -35.3183 43.8927 -35.3183 357.834 169.489 56.8367 149.297 -1051.4 GPRESSAVG: 3970900 694.239 -36.7777 48.1321 -38.9678 355.41 174.765 56.9028 141.399 -1055.87 ENERGY: 3970900 6458.0147 12189.8746 5110.2575 236.8910 -113362.3516 1201.9677 3.6395 0.0000 35212.9668 -52948.7397 308.5141 -88161.7066 -52765.6772 309.0063 -11973.1517 -51.0510 455299.4729 0.0390 -2.0723 SMD 3971000 -13.9968 -11.0417 -34.3432 0 -0 3.87739 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. WRITING COORDINATES TO DCD FILE AT STEP 3971000 WRITING COORDINATES TO RESTART FILE AT STEP 3971000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3971000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3971000 -10908 -243.695 112.891 -243.695 -11133.8 304.048 127.022 283.403 -12450.9 GPRESSURE: 3971000 1028.44 -287.66 132.776 -177.24 1154.43 244.087 174.029 393.121 -550.625 PRESSAVG: 3971000 645.476 -73.9307 135.513 -73.9307 437.422 127.513 149.369 102.642 -1081.81 GPRESSAVG: 3971000 651.212 -80.7809 132.254 -66.2415 443.933 124.657 140.527 105.685 -1079.08 TIMING: 3971000 CPU: 4768.93, 0.0234659/step Wall: 4768.93, 0.0234659/step, 0.189031 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3971000 6338.9634 12300.3431 5074.9087 261.7211 -113541.0782 1458.6189 5.3584 0.0000 35213.6309 -52887.5337 308.5199 -88101.1646 -52699.5129 309.5369 -11497.5659 544.0803 454775.5414 0.3617 5.3539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3971000 SMD 3971100 -14.1038 -11.0647 -34.4345 0 -0 35.2765 PRESSURE: 3971100 -10696.2 -240.396 333.078 -240.396 -11716.6 -22.1795 351.303 -25.7524 -12989.9 GPRESSURE: 3971100 1204.79 -49.5604 303.948 -118.998 725.239 34.3619 345.281 6.40557 -971.828 PRESSAVG: 3971100 666.039 10.755 174.254 10.755 364.497 83.8236 189.632 69.8516 -1057.8 GPRESSAVG: 3971100 662.832 15.7374 175.76 2.97296 369.76 80.1921 192.722 70.4752 -1049.79 ENERGY: 3971100 6365.3400 12414.2242 5044.9863 248.1549 -113738.2369 1374.4239 4.9710 0.0000 35329.1286 -52957.0080 309.5319 -88286.1365 -52768.6019 309.7629 -11800.8722 319.4001 454837.9416 -9.0885 -5.7312 SMD 3971200 -14.2658 -11.055 -34.2004 0 0 -46.4227 PRESSURE: 3971200 -11211.3 -90.0451 217.336 -90.0451 -11583.3 -53.8446 236.234 -54.523 -12617.3 GPRESSURE: 3971200 875.124 49.5856 269.754 -0.567834 493.851 145.764 196.348 -34.2789 -931.417 PRESSAVG: 3971200 815.095 33.4678 172.114 33.4678 380.312 72.5161 189.929 70.282 -1172.33 GPRESSAVG: 3971200 815.86 26.9232 172.391 36.7168 378.419 72.8389 190.947 79.5162 -1171.75 ENERGY: 3971200 6345.7977 12310.5566 5017.2221 250.1982 -113304.2280 1120.4509 4.7789 0.0000 35272.6977 -52982.5259 309.0374 -88255.2236 -52801.3636 309.7121 -11803.9599 145.8529 456644.3690 7.6936 7.5100 SMD 3971300 -14.3317 -10.8414 -33.8612 0 0 -164.589 PRESSURE: 3971300 -11376.7 -71.7975 43.4667 -71.7975 -12229.7 232.472 61.5807 223.415 -12980.1 GPRESSURE: 3971300 872.983 -28.4976 183.852 5.66161 473.968 221.292 267.408 232.149 -1129.83 PRESSAVG: 3971300 742.626 -48.6516 154.905 -48.6516 277.7 5.87206 173.348 4.57827 -1041.86 GPRESSAVG: 3971300 749.632 -44.0427 167.699 -53.8717 281.258 -3.2897 173.24 -5.292 -1050.4 ENERGY: 3971300 6400.7633 12312.1662 5089.3422 229.6416 -113552.0887 1337.4645 2.8460 0.0000 35251.9083 -52927.9566 308.8553 -88179.8649 -52747.0733 309.7277 -12195.4888 72.3737 456226.9090 -7.1773 -6.5033 SMD 3971400 -14.1836 -10.6422 -34.0715 0 0 -91.882 PRESSURE: 3971400 -11806.8 -166.949 -1.49944 -166.949 -12695.6 289.075 13.7229 284.708 -13794.1 GPRESSURE: 3971400 737.993 -124.209 82.7579 -132.847 302.401 439.457 -71.1013 465.843 -1379.06 PRESSAVG: 3971400 812.344 -46.5988 75.6069 -46.5988 300.812 91.8616 92.4018 86.4537 -1141.28 GPRESSAVG: 3971400 811.339 -31.0954 70.8939 -53.981 300.152 94.5661 94.7711 90.6793 -1135.66 ENERGY: 3971400 6478.7896 12246.9064 5022.0434 228.2375 -113566.4167 1323.6702 2.1697 0.0000 35363.2565 -52901.3434 309.8309 -88264.5999 -52718.1282 309.1298 -12765.4837 -112.8891 455890.0557 -9.3737 -8.0563 SMD 3971500 -14.0505 -11.1292 -34.5744 0 -0 82.4866 PRESSURE: 3971500 -11966.3 -31.4033 -85.8485 -31.4033 -12102.5 189.335 -76.9271 186.315 -13919.2 GPRESSURE: 3971500 255.197 5.18166 14.029 -51.755 137.815 105.071 -45.1547 250.296 -1804.91 PRESSAVG: 3971500 883.909 -94.4634 139.306 -94.4634 338.256 160.246 147.748 157.918 -1127.96 GPRESSAVG: 3971500 872.316 -113.348 131.539 -83.4745 337.38 166.349 154.7 152.286 -1135.01 ENERGY: 3971500 6438.2328 12238.7805 5038.5469 259.0612 -113232.3632 974.1147 1.2714 0.0000 35336.1773 -52946.1785 309.5936 -88282.3557 -52759.4918 309.5852 -12662.6905 -470.6331 457098.1636 31.4019 24.8968 SMD 3971600 -13.7232 -11.3299 -34.1855 0 0 -52.9711 PRESSURE: 3971600 -11681.8 -280.26 177.423 -280.26 -12434.4 -147.321 191.456 -148.433 -13029.1 GPRESSURE: 3971600 319.695 -204.621 -15.0377 -133.326 110.544 -34.0248 166.097 -43.3204 -1184.75 PRESSAVG: 3971600 635.408 -233.479 250.152 -233.479 342.226 111.78 260.76 107.276 -992.182 GPRESSAVG: 3971600 634.64 -220.852 252.892 -230.962 340.057 113.418 253.042 111.888 -994.751 ENERGY: 3971600 6435.5846 12245.2725 5067.7990 256.8328 -113289.8226 1152.9444 2.1251 0.0000 35214.7467 -52914.5176 308.5297 -88129.2642 -52728.3286 309.6987 -12381.7466 -251.5031 457439.4814 -4.8494 -6.6850 SMD 3971700 -13.7011 -11.522 -33.5441 0 0 -276.131 PRESSURE: 3971700 -10811.8 -624.335 294.782 -624.335 -11238.5 129.744 318.649 130.176 -12743.9 GPRESSURE: 3971700 1188.28 -560.691 78.1356 -253.022 1126.85 133.335 191.932 114.435 -708.573 PRESSAVG: 3971700 682.506 -168.408 194.294 -168.408 415.508 -38.62 213.836 -41.2061 -1086.42 GPRESSAVG: 3971700 686.432 -178.929 196.256 -176.582 418.732 -26.9342 208.646 -54.8296 -1088.99 ENERGY: 3971700 6363.8803 12278.0995 5028.6985 235.8521 -113731.1826 1487.0867 3.1513 0.0000 35352.6714 -52981.7429 309.7381 -88334.4143 -52795.6957 309.5504 -11598.0847 535.5207 455951.1234 3.8656 5.3921 SMD 3971800 -13.5424 -11.5698 -34.0607 0 0 -97.0165 PRESSURE: 3971800 -11743.5 -568.273 266.848 -568.273 -11944.6 124.191 284.684 114.954 -13444.2 GPRESSURE: 3971800 336.232 -207.336 348.424 -290.94 -22.5126 -8.66401 283.103 65.5701 -1418.9 PRESSAVG: 3971800 650.099 -126.513 112.984 -126.513 465.107 63.2158 134.869 62.1226 -1074.03 GPRESSAVG: 3971800 656.036 -120.199 119.662 -125.123 459.681 49.1155 128.568 72.8768 -1060.32 ENERGY: 3971800 6402.9678 12216.0716 5056.2170 237.8670 -113349.8380 1215.3245 2.4331 0.0000 35222.7030 -52996.2539 308.5994 -88218.9569 -52807.9004 309.3418 -12377.4533 -368.3951 456913.3605 13.7259 18.4667 SMD 3971900 -13.0899 -11.0354 -34.3457 0 -0 1.6293 PRESSURE: 3971900 -11041.3 -465.526 71.5516 -465.526 -11615.4 -105.726 84.5932 -100.969 -13109.1 GPRESSURE: 3971900 837.06 -173.455 79.0712 -212.111 329.59 -109.012 157.237 -177.295 -1231.04 PRESSAVG: 3971900 734.143 -147.192 158.225 -147.192 339.584 72.4795 174.289 71.8799 -1124.46 GPRESSAVG: 3971900 741.528 -156.073 144.496 -135.159 342.06 72.4028 193.913 70.6877 -1130.25 ENERGY: 3971900 6382.7588 12188.3459 5073.4277 240.7842 -113310.6918 1290.1614 1.1442 0.0000 35296.9793 -52837.0902 309.2502 -88134.0696 -52644.3317 308.9263 -11921.9546 -21.4644 456872.5033 -16.9125 -15.5556 SMD 3972000 -13.3741 -11.0347 -34.4116 0 -0 24.1906 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3972000 -11171.8 82.8038 12.1765 82.8038 -11121 -2.77311 21.8699 1.99997 -12731.4 GPRESSURE: 3972000 1245.03 -139.69 109.028 135.921 924.618 -88.55 -3.85568 -107.582 -481.05 PRESSAVG: 3972000 674.419 -105.077 129.483 -105.077 409.251 59.6776 139.991 62.8474 -1099.13 GPRESSAVG: 3972000 668.612 -99.6907 129.934 -110.838 413.529 66.2352 124.254 69.4738 -1094.48 TIMING: 3972000 CPU: 4792.24, 0.0233148/step Wall: 4792.24, 0.0233148/step, 0.181337 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3972000 6375.3197 12275.7757 5040.4947 225.2580 -113686.6244 1570.8201 1.8959 0.0000 35448.3216 -52748.7388 310.5761 -88197.0603 -52562.3959 310.5010 -11674.7234 562.8653 455706.2057 -5.1516 -4.1144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3972000 WRITING COORDINATES TO DCD FILE AT STEP 3972000 WRITING COORDINATES TO RESTART FILE AT STEP 3972000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3972000 FINISHED WRITING RESTART VELOCITIES SMD 3972100 -13.2633 -11.3149 -33.9972 0 0 -120.116 PRESSURE: 3972100 -12045.6 -256.91 190.203 -256.91 -12367.2 204.376 207.308 204.159 -13257.7 GPRESSURE: 3972100 394.135 -320.655 154.016 -98.7701 35.3511 92.8917 78.899 26.5242 -925.449 PRESSAVG: 3972100 686.636 -57.2233 153.825 -57.2233 344.879 10.3686 168.534 15.2395 -992.742 GPRESSAVG: 3972100 688.926 -54.1593 171.705 -59.5108 338.323 11.4999 169.514 23.2807 -994.042 ENERGY: 3972100 6431.4294 12274.0339 5072.6482 242.4278 -113292.6819 1185.4610 3.3007 0.0000 35375.0051 -52708.3757 309.9338 -88083.3809 -52520.1649 309.7100 -12556.8069 -165.3211 456978.1752 12.9244 11.0690 SMD 3972200 -13.3446 -11.5813 -34.4644 0 -0 41.8197 PRESSURE: 3972200 -11474.7 -341.994 404.206 -341.994 -11726.4 -175.645 424.084 -166.649 -13170.8 GPRESSURE: 3972200 904.886 -185.474 285.002 1.61167 325.669 -141.562 80.1697 -139.247 -1125.73 PRESSAVG: 3972200 684.074 -57.0696 201.139 -57.0696 381.441 80.55 221.199 84.5886 -1026.68 GPRESSAVG: 3972200 680.085 -54.1712 184.99 -61.856 388.131 75.504 227.43 74.8105 -1034.7 ENERGY: 3972200 6423.7929 12430.7282 5075.3858 267.8682 -113434.5787 1214.1447 3.8801 0.0000 35247.4070 -52771.3717 308.8159 -88018.7788 -52583.0281 309.4914 -12123.9755 34.9429 456373.5684 12.9446 11.1733 LDB: ============= START OF LOAD BALANCING ============== 4805.1 LDB: ============== END OF LOAD BALANCING =============== 4805.1 SMD 3972300 -13.008 -11.6271 -34.4508 0 -0 36.7457 PRESSURE: 3972300 -11563.5 -140.157 384.374 -140.157 -11883.5 95.6399 407.856 99.2077 -12875.6 GPRESSURE: 3972300 920.711 -193.798 299.799 -13.0274 560.813 143.871 210.919 -42.4766 -785.418 PRESSAVG: 3972300 790.65 -88.6598 141.17 -88.6598 429.226 109.534 164.358 116.518 -1171.21 GPRESSAVG: 3972300 792.298 -104.784 142.831 -76.4653 430.8 104.175 159.584 105.468 -1170.31 ENERGY: 3972300 6364.5768 12364.8347 5000.8139 254.1954 -113472.5491 1368.9282 3.0816 0.0000 35451.1923 -52664.9262 310.6013 -88116.1185 -52485.7885 309.5119 -12107.5391 232.0354 456554.4251 16.2225 17.5975 LDB: ============= START OF LOAD BALANCING ============== 4807.46 LDB: TIME 4807.46 LOAD: AVG 1.62517 MAX 1.71523 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33579 LDB: TIME 4807.46 LOAD: AVG 1.62517 MAX 1.70599 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33579 LDB: ============== END OF LOAD BALANCING =============== 4807.46 SMD 3972400 -13.6586 -11.9112 -34.4344 0 -0 30.6934 PRESSURE: 3972400 -11410.6 -104.324 684.074 -104.324 -12267.6 -232.977 700 -228.705 -13409.5 GPRESSURE: 3972400 1030.44 -158.639 281.69 10.2835 91.3497 -148.393 285.319 -8.11751 -1242.74 PRESSAVG: 3972400 735.569 20.5968 248.607 20.5968 326.572 125.306 271.274 127.48 -1063.4 GPRESSAVG: 3972400 730.182 31.8375 251.508 17.9147 319.83 124.386 267.289 138.257 -1059.35 ENERGY: 3972400 6355.0452 12321.0742 5077.9456 246.4556 -113155.0756 1200.6912 2.5112 0.0000 35305.0776 -52646.2750 309.3211 -87951.3526 -52462.4646 309.7348 -12362.5626 -40.3164 456216.4468 -0.4195 -3.1139 SMD 3972500 -12.8822 -11.8818 -34.1042 0 0 -84.331 PRESSURE: 3972500 -11707.2 7.66192 680.706 7.66192 -11916 -66.9574 697.456 -64.6528 -13438.4 GPRESSURE: 3972500 673.581 -68.7924 479.559 34.6015 254.656 -179.372 400.805 -25.292 -1529.91 PRESSAVG: 3972500 797.343 69.9134 325.98 69.9134 409.714 5.40544 341.62 9.68751 -1191.78 GPRESSAVG: 3972500 797.69 59.6779 323.298 74.7308 416.897 16.0201 342.655 7.64468 -1196.43 ENERGY: 3972500 6359.0719 12151.2751 5123.6365 251.2820 -113115.8868 1114.9782 3.1375 0.0000 35435.8931 -52676.6126 310.4673 -88112.5057 -52484.2500 310.1828 -12353.8476 -200.5582 456095.4850 5.0936 6.0523 SMD 3972600 -12.6063 -11.9678 -34.2714 0 0 -26.6199 PRESSURE: 3972600 -11618.3 -151.802 810.463 -151.802 -12486.2 100.454 833.773 96.5004 -13101.4 GPRESSURE: 3972600 819.927 5.01118 476.885 -228.24 45.7727 88.732 669.071 47.6298 -1143.62 PRESSAVG: 3972600 710.452 -62.9078 133.023 -62.9078 538.558 61.3582 150.554 58.0691 -1209.81 GPRESSAVG: 3972600 715.182 -50.0305 133.824 -73.8143 533.135 51.8785 158.976 63.104 -1202.39 ENERGY: 3972600 6419.7168 12311.5316 5005.7340 252.6646 -113242.5901 1170.8383 3.3247 0.0000 35363.2556 -52715.5247 309.8309 -88078.7803 -52526.8675 310.7776 -12401.9546 -92.6386 455873.6496 13.0680 15.3082 SMD 3972700 -12.5097 -12.0017 -34.3306 0 0 -6.40613 PRESSURE: 3972700 -11335.5 -193.965 502.028 -193.965 -11618.8 30.0561 523.192 25.6089 -13682.3 GPRESSURE: 3972700 1077.61 -204.712 168.675 -175.432 748.612 47.3705 256.149 108.022 -1341.98 PRESSAVG: 3972700 863.448 -41.846 215.395 -41.846 422.497 73.3764 237.29 66.4993 -1362.2 GPRESSAVG: 3972700 860.636 -40.7633 216.65 -44.7407 424.785 79.2408 242.481 58.1716 -1367.78 ENERGY: 3972700 6379.4448 12386.6549 5111.5279 244.5017 -113679.3879 1411.8329 4.2976 0.0000 35294.8812 -52846.2470 309.2318 -88141.1282 -52664.0702 310.5353 -12212.1887 161.4133 455978.6784 -25.4184 -27.4541 SMD 3972800 -11.9439 -11.729 -33.8661 0 0 -168.109 PRESSURE: 3972800 -11620.4 359.142 204.624 359.142 -11984 -24.4392 227.821 -16.7508 -13687.3 GPRESSURE: 3972800 637.028 196.087 15.6006 347.611 -10.6814 49.5026 99.857 47.8266 -1756.71 PRESSAVG: 3972800 821.89 -47.6294 85.8172 -47.6294 415.44 18.2946 111.882 23.5173 -1262.33 GPRESSAVG: 3972800 826.548 -52.4864 71.8295 -47.7381 402.214 17.386 107.974 29.2041 -1262.83 ENERGY: 3972800 6422.9976 12275.2186 5093.7952 261.7151 -113285.5831 1028.5690 3.5806 0.0000 35273.8397 -52925.8672 309.0474 -88199.7069 -52741.8239 310.0224 -12430.5468 -376.7893 456162.4457 -8.3336 -11.3560 SMD 3972900 -11.8904 -12.099 -34.2303 0 0 -41.9374 PRESSURE: 3972900 -11572.2 -16.5036 333.105 -16.5036 -11504.5 354.774 349.943 363.028 -13125.9 GPRESSURE: 3972900 954.016 -24.3431 320.179 -53.6693 543.379 449.303 322.314 285.218 -1081.44 PRESSAVG: 3972900 913.2 27.0258 283.169 27.0258 333.727 165.272 304.733 175.855 -1177.56 GPRESSAVG: 3972900 910.563 29.0607 306.582 31.552 345.102 154.622 294.958 181.751 -1180.99 ENERGY: 3972900 6344.6853 12277.7438 4981.7861 234.2838 -113639.6952 1329.5773 2.0627 0.0000 35488.9363 -52980.6198 310.9320 -88469.5561 -52792.5123 309.5659 -12067.5215 138.6515 456028.8609 23.1224 24.8911 SMD 3973000 -12 -12.4271 -34.1007 0 0 -87.2926 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3973000 -11788.8 -430.753 551.387 -430.753 -12143.4 340.35 566.431 344.434 -13813.1 GPRESSURE: 3973000 591.128 -232.438 286.183 -246.533 76.6794 125.553 542.845 245.621 -1588.43 PRESSAVG: 3973000 892.536 -98.6889 211.955 -98.6889 264.675 45.9596 226.884 48.8314 -1168.42 GPRESSAVG: 3973000 892.079 -98.2332 198.528 -101.53 263.354 51.0075 231.942 38.2993 -1160.17 TIMING: 3973000 CPU: 4815.67, 0.023434/step Wall: 4815.67, 0.023434/step, 0.175755 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3973000 6399.4568 12225.7643 4992.5590 256.3091 -113202.2813 969.7404 1.1321 0.0000 35373.7660 -52983.5537 309.9229 -88357.3196 -52791.6262 309.2568 -12581.7529 -306.8751 455904.2610 -3.7376 -1.5792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3973000 WRITING COORDINATES TO DCD FILE AT STEP 3973000 WRITING COORDINATES TO RESTART FILE AT STEP 3973000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3973000 FINISHED WRITING RESTART VELOCITIES SMD 3973100 -11.691 -12.2022 -34.5912 0 0 82.7655 PRESSURE: 3973100 -11022 -348.36 258.493 -348.36 -11243 268.168 276.64 275.11 -12575.1 GPRESSURE: 3973100 1451.36 -232.87 237.822 -210.542 1077.04 151.816 200.864 154.359 -578.962 PRESSAVG: 3973100 848.346 -74.8903 197.342 -74.8903 318.657 114.523 215.018 122.193 -1238.55 GPRESSAVG: 3973100 843.957 -79.088 199.759 -67.6676 317.386 114.296 213.013 119.988 -1233.92 ENERGY: 3973100 6407.3282 12146.9861 5049.3032 234.5451 -113579.6259 1509.8383 1.9259 0.0000 35216.3001 -53013.3989 308.5433 -88229.6990 -52827.2703 309.8795 -11613.3683 649.8131 455591.0806 -23.8478 -24.1926 SMD 3973200 -11.4173 -12.0964 -34.5796 0 -0 78.3654 PRESSURE: 3973200 -10975.8 -378.208 -106.676 -378.208 -11873.8 -86.3911 -93.4203 -67.0179 -13245.9 GPRESSURE: 3973200 1136.2 -208.149 -79.3229 -62.6267 386.642 -136.73 -62.7411 -100.869 -996.421 PRESSAVG: 3973200 907.934 -102.045 144.05 -102.045 346.986 -26.1671 160.421 -11.0491 -1217.75 GPRESSAVG: 3973200 901.273 -96.5166 143.555 -105.871 360.534 -15.6438 163.793 -13.9161 -1212.71 ENERGY: 3973200 6361.1427 12128.7454 5097.9999 234.8247 -113199.5648 1199.1810 2.9465 0.0000 35123.1392 -53051.5855 307.7271 -88174.7247 -52859.3445 308.6536 -12031.8329 175.4734 456082.4304 12.3914 16.3666 SMD 3973300 -11.4791 -12.1208 -34.2386 0 0 -40.4489 PRESSURE: 3973300 -11674.8 -134.924 301.162 -134.924 -11866.5 -67.1675 326.22 -43.767 -13312.9 GPRESSURE: 3973300 684.33 -1.20571 75.6553 -202.349 182.518 39.8879 47.4012 41.2816 -1136.83 PRESSAVG: 3973300 896.015 -40.2947 158.493 -40.2947 344.438 22.6191 179.202 43.4197 -1302.39 GPRESSAVG: 3973300 906.984 -38.0709 162.835 -48.496 340.616 13.8616 172.58 63.86 -1315.7 ENERGY: 3973300 6245.1605 12288.9343 5092.2015 285.1036 -113508.1225 1223.4939 4.0508 0.0000 35269.0652 -53100.1128 309.0056 -88369.1779 -52918.7801 308.7727 -12284.7318 -89.9954 454987.4854 -20.6465 -22.6989 SMD 3973400 -11.0808 -12.0221 -34.0971 0 0 -89.934 PRESSURE: 3973400 -11141.9 -68.5813 394.156 -68.5813 -12063.1 26.3333 412.214 48.0019 -13578.6 GPRESSURE: 3973400 1024.96 124.5 495.207 36.7049 249.55 114.039 212.874 145.599 -1365.01 PRESSAVG: 3973400 959.255 9.71606 179.414 9.71606 395.983 6.73263 201.649 32.2851 -1276.91 GPRESSAVG: 3973400 953.268 3.82641 179.063 16.7474 396.019 7.71136 202.517 24.4181 -1272.39 ENERGY: 3973400 6455.0760 12161.1723 5064.8398 237.5104 -113231.4895 1233.7218 3.2102 0.0000 35030.3915 -53045.5674 306.9145 -88075.9589 -52865.7581 309.5118 -12261.1918 -30.1669 455348.4047 26.1100 25.6309 SMD 3973500 -10.8436 -11.7058 -34.1408 0 0 -75.1194 PRESSURE: 3973500 -12003 -42.1133 189.811 -42.1133 -11728.8 -329.069 205.547 -320.683 -13529.5 GPRESSURE: 3973500 596.612 -270.947 159.934 7.07193 737.18 -145.042 369.64 -82.728 -1174.03 PRESSAVG: 3973500 896.089 -14.7652 292.002 -14.7652 399.158 -3.86105 309.314 8.58502 -1360.32 GPRESSAVG: 3973500 895.866 -13.2872 283.21 -15.7207 389.382 -11.0775 321.927 9.44196 -1355.56 ENERGY: 3973500 6421.8288 12276.1195 5071.6597 237.8635 -113536.0893 1292.9358 1.7422 0.0000 35215.9475 -53017.9922 308.5402 -88233.9397 -52837.3435 308.9635 -12420.4153 53.2544 455139.3223 -21.6917 -23.4386 SMD 3973600 -10.9623 -11.6057 -34.301 0 0 -19.8117 PRESSURE: 3973600 -11076 -32.7117 86.5713 -32.7117 -11288.7 -310.76 105.61 -306.531 -12800.8 GPRESSURE: 3973600 1194.07 -70.2356 156.667 -97.9012 1052.42 -50.4186 339.646 -231.148 -647.69 PRESSAVG: 3973600 862.494 -27.7088 199.956 -27.7088 367.82 -46.4564 219.357 -38.5062 -1215.76 GPRESSAVG: 3973600 854.209 -34.2179 197.576 -21.7386 373.066 -42.6735 208.637 -38.314 -1222.16 ENERGY: 3973600 6324.3167 12150.6489 5099.9258 232.3168 -113570.3009 1500.3109 2.4562 0.0000 35228.4564 -53031.8692 308.6498 -88260.3256 -52849.1047 309.2275 -11721.8150 532.9324 454829.9384 4.8497 1.7058 SMD 3973700 -11.2767 -11.8246 -34.376 0 -0 5.91736 PRESSURE: 3973700 -11477.8 88.3029 262.804 88.3029 -12005.6 -358.136 280.894 -353.782 -13798.7 GPRESSURE: 3973700 730.321 105.644 210.792 15.4808 125.175 -211.293 443.925 -162.953 -1596.9 PRESSAVG: 3973700 863.635 -74.6254 179.201 -74.6254 509.927 -0.777755 198.453 1.99631 -1273.5 GPRESSAVG: 3973700 870.908 -71.6884 190.196 -84.2264 501.92 9.12926 205.644 -7.4769 -1276.32 ENERGY: 3973700 6405.0099 12205.9740 5053.7402 243.9885 -113501.9791 1284.9027 2.4999 0.0000 35215.5506 -53090.3132 308.5368 -88305.8638 -52901.9650 309.7494 -12427.3433 -247.1332 455627.5515 33.3553 32.1679 SMD 3973800 -11.7531 -11.8068 -34.6121 0 -0 87.5693 PRESSURE: 3973800 -10784.6 280.438 166.896 280.438 -11167 -38.5842 178.676 -36.2472 -13155.3 GPRESSURE: 3973800 1149.93 17.7094 151.672 184.41 887.193 -19.962 345.275 -51.096 -929.887 PRESSAVG: 3973800 923.271 68.0048 101.568 68.0048 455.092 68.1685 116.121 71.2938 -1340.81 GPRESSAVG: 3973800 917.232 62.9745 99.5497 68.2113 455.187 59.2663 109.424 80.693 -1328.98 ENERGY: 3973800 6396.9014 12247.4663 5129.4302 249.0593 -113593.6967 1444.1258 2.5948 0.0000 35050.7725 -53073.3463 307.0931 -88124.1189 -52888.3097 309.0492 -11702.2635 369.0778 455870.9026 12.5190 14.4795 SMD 3973900 -11.9 -12.2337 -34.959 0 0 207.742 PRESSURE: 3973900 -10831.2 290.477 207.579 290.477 -11551.3 -220.559 216.521 -222.84 -13485.7 GPRESSURE: 3973900 1174.25 45.5249 -11.4619 130.375 657.329 -58.1121 111.222 -109.218 -1073.49 PRESSAVG: 3973900 944.678 69.0884 133.902 69.0884 383.305 65.3644 143.875 63.8304 -1238.59 GPRESSAVG: 3973900 946.258 71.1486 129.037 77.759 391.725 64.9209 143.017 63.5648 -1229.24 ENERGY: 3973900 6462.8372 12187.4355 5100.8827 248.0680 -113594.5203 1341.1189 1.8911 0.0000 35181.3412 -53070.9456 308.2370 -88252.2868 -52889.8631 309.0023 -11956.0744 252.6975 455362.2842 29.7983 36.2461 SMD 3974000 -11.9777 -12.5417 -34.7612 0 0 138.668 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3974000 -11410.7 217.762 50.9222 217.762 -11950.2 -137.164 65.15 -141.313 -13248.3 GPRESSURE: 3974000 667.271 55.0272 20.3385 24.9286 183.605 61.8822 -128.669 -46.6988 -1493.72 PRESSAVG: 3974000 816.458 44.6256 152.332 44.6256 432.63 -26.5692 164.653 -27.8565 -1189.16 GPRESSAVG: 3974000 834.102 57.5819 154.361 37.6685 436.8 -24.6588 171.865 -23.4596 -1210.92 TIMING: 3974000 CPU: 4839.17, 0.0234974/step Wall: 4839.17, 0.0234974/step, 0.169703 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3974000 6401.8922 12136.2554 5055.5876 243.2332 -113539.5210 1365.5018 1.8342 0.0000 35222.3872 -53112.8293 308.5967 -88335.2166 -52930.4757 309.1043 -12203.0785 -214.2802 456470.8642 19.9743 19.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3974000 WRITING COORDINATES TO DCD FILE AT STEP 3974000 WRITING COORDINATES TO RESTART FILE AT STEP 3974000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3974000 FINISHED WRITING RESTART VELOCITIES SMD 3974100 -11.8301 -12.6613 -34.4551 0 0 31.9846 PRESSURE: 3974100 -11284.6 456.363 65.6573 456.363 -11349.6 51.1197 77.8618 46.744 -13361.8 GPRESSURE: 3974100 869.324 122.476 101.313 201.965 548.481 120.904 -40.2094 194.649 -1095.14 PRESSAVG: 3974100 807.566 77.969 111.956 77.969 522.729 -39.1189 124.395 -41.6015 -1187.34 GPRESSAVG: 3974100 799.939 61.5274 112.623 86.3853 513.778 -46.1916 123.231 -34.3142 -1179.14 ENERGY: 3974100 6358.4000 12332.7454 5046.0708 244.9635 -113755.3022 1495.2623 1.5906 0.0000 35201.4412 -53074.8283 308.4131 -88276.2695 -52890.1674 309.4934 -11998.6658 107.5566 455928.3994 47.6526 44.8603 SMD 3974200 -11.401 -12.2839 -34.2636 0 0 -34.894 PRESSURE: 3974200 -11675.1 652.713 242.231 652.713 -12148.1 -63.3394 253.844 -66.7792 -13925.8 GPRESSURE: 3974200 782.613 281.16 124.773 216.658 64.2805 127.507 46.7689 -24.1998 -1594.55 PRESSAVG: 3974200 852.384 136.72 150.435 136.72 443.158 -97.2062 164.188 -103.044 -1290.86 GPRESSAVG: 3974200 848.743 140.928 150.581 117.81 444.951 -91.2993 166.596 -114.987 -1292.51 ENERGY: 3974200 6418.9191 12296.4136 5122.0328 253.8199 -113253.2447 1032.7047 1.8965 0.0000 35106.7304 -53020.7278 307.5833 -88127.4582 -52833.0923 309.2966 -12583.0056 -249.2192 456050.2301 1.5623 0.3944 SMD 3974300 -11.3589 -12.1491 -34.4044 0 -0 13.6839 PRESSURE: 3974300 -11347.6 399.396 134.036 399.396 -11718.2 157.983 147.425 146.245 -13607.4 GPRESSURE: 3974300 952.054 25.5973 129.838 -71.2113 377.579 108.11 137.454 12.7388 -1136.19 PRESSAVG: 3974300 839.576 124.14 122.489 124.14 567.319 -103.307 136.409 -110.779 -1338.19 GPRESSAVG: 3974300 842.809 128.762 113.657 124.587 558.347 -112.605 129.353 -109.1 -1341.33 ENERGY: 3974300 6496.6403 12264.6690 5053.1701 232.4834 -113430.7424 1204.3227 3.1070 0.0000 35074.7645 -53101.5854 307.3033 -88176.3499 -52918.0167 309.0201 -12224.3884 64.4822 456325.8484 22.9029 19.9417 SMD 3974400 -11.2231 -12.6457 -34.3358 0 0 -10.5058 PRESSURE: 3974400 -11544.8 385.244 -196.894 385.244 -11941.4 -550.739 -174.628 -563.667 -14001.6 GPRESSURE: 3974400 805.329 104.735 -134.442 102.75 -123.68 -338.041 -65.1303 -532.027 -1654.87 PRESSAVG: 3974400 856.568 -16.0658 109.535 -16.0658 493.508 -27.9475 127.486 -37.1971 -1347.08 GPRESSAVG: 3974400 852.198 -10.5566 119.21 -6.52404 490.586 -19.9678 124.515 -51.7418 -1346.17 ENERGY: 3974400 6331.3858 12253.8280 5062.8511 269.7180 -113520.8557 1164.5359 3.9609 0.0000 35246.0665 -53188.5094 308.8041 -88434.5759 -52994.2847 308.3782 -12495.9394 -324.4057 457488.5308 0.9975 -1.1283 SMD 3974500 -11.785 -13.0322 -33.79 0 0 -200.438 PRESSURE: 3974500 -11303.3 229.819 562.149 229.819 -11153.2 -27.0151 574.997 -38.3641 -13494.6 GPRESSURE: 3974500 1055.69 31.9769 245.016 32.3 882.056 133.635 396.339 61.2091 -942.442 PRESSAVG: 3974500 806.2 61.7794 103.735 61.7794 452.888 -73.0377 120.325 -84.4962 -1259.62 GPRESSAVG: 3974500 804.892 52.2902 104.601 64.8933 468.582 -68.5688 129.614 -74.4346 -1258.88 ENERGY: 3974500 6378.4874 12116.5646 5105.5131 238.9485 -113835.8909 1598.9542 2.3758 0.0000 35127.1958 -53267.8515 307.7626 -88395.0474 -53086.1040 308.8014 -11983.6819 331.7674 455982.2391 -0.1760 4.8638 SMD 3974600 -12.5513 -13.3837 -33.9709 0 0 -137.944 PRESSURE: 3974600 -11451.3 189.257 835.644 189.257 -11918 -38.8185 849.241 -51.4005 -13539 GPRESSURE: 3974600 731.638 25.318 488.132 133.908 330.488 -38.6917 303.104 46.981 -1276.66 PRESSAVG: 3974600 910.871 122.715 208.342 122.715 440.33 18.4251 221.858 8.14139 -1350.75 GPRESSAVG: 3974600 912.773 113.448 205.975 121.518 433.533 17.1136 211.626 11.1781 -1344.76 ENERGY: 3974600 6385.9538 12246.0120 5065.7526 273.0056 -113568.4145 1254.5572 1.9559 0.0000 35165.6028 -53175.5747 308.0991 -88341.1775 -52989.1304 308.9306 -12302.7447 -71.5112 455650.6946 0.1513 0.5161 SMD 3974700 -12.5399 -13.873 -34.0516 0 0 -110.268 PRESSURE: 3974700 -11357.6 293.376 636.388 293.376 -12122.4 -50.1535 656.127 -63.6524 -13294 GPRESSURE: 3974700 556.202 13.7105 406.766 183.411 -65.4404 25.5582 373.398 93.6193 -1167.43 PRESSAVG: 3974700 924.653 -5.06058 258.785 -5.06058 443.8 -95.2053 274.666 -108.9 -1278.43 GPRESSAVG: 3974700 925.952 16.4074 251.547 -12.3573 445.489 -84.9785 280.337 -119.66 -1281.22 ENERGY: 3974700 6475.9560 12144.3470 5089.2598 248.7678 -113397.4707 1109.5381 3.2551 0.0000 35164.1316 -53162.2153 308.0863 -88326.3470 -52973.6516 308.8342 -12257.9930 -225.5554 456215.7002 30.0076 30.0721 SMD 3974800 -12.2344 -13.8431 -34.0745 0 0 -102.67 PRESSURE: 3974800 -10473.9 -64.2166 339.188 -64.2166 -11572.5 -441.45 351.477 -448.142 -13140.9 GPRESSURE: 3974800 1151.69 -112.855 51.5193 -25.0147 357.325 -208.82 272.714 -262.115 -997.66 PRESSAVG: 3974800 864.159 33.0589 275.361 33.0589 356.157 14.6331 288.914 3.27163 -1259.39 GPRESSAVG: 3974800 861.289 14.1741 280.645 38.4443 356.253 1.12757 290.121 22.3976 -1259.76 ENERGY: 3974800 6475.3594 12210.8485 5039.2789 254.0583 -113698.6270 1380.5652 2.0612 0.0000 35201.0924 -53135.3630 308.4101 -88336.4554 -52950.9028 308.5658 -11729.0784 170.4505 455493.9169 -13.0239 -14.0736 SMD 3974900 -12.3428 -13.6935 -33.9924 0 0 -131.523 PRESSURE: 3974900 -11355 154.011 175.915 154.011 -11592.8 -216.359 198.997 -219.532 -13266 GPRESSURE: 3974900 602.031 14.4695 -88.1831 -66.2007 320.552 -48.8103 36.7356 -159.735 -1186.63 PRESSAVG: 3974900 768.479 -71.7414 189.359 -71.7414 403.51 -61.2808 206.399 -63.5377 -1094.61 GPRESSAVG: 3974900 767.258 -58.2799 191.395 -70.5125 404.718 -54.8909 210.409 -70.7894 -1098.13 ENERGY: 3974900 6388.7741 12395.4473 5033.9548 243.5039 -113528.4812 1095.2538 3.8614 0.0000 35241.3481 -53126.3377 308.7628 -88367.6859 -52942.8044 308.9361 -12071.2713 -88.0167 456199.7947 25.7935 24.6162 SMD 3975000 -12.4896 -13.457 -33.773 0 0 -208.101 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3975000 -10837.5 214.735 237.69 214.735 -11628.6 105.909 254.598 103.689 -13395.7 GPRESSURE: 3975000 1075.56 89.4723 96.7147 60.7744 783.25 133.207 -23.8341 219.982 -1139.55 PRESSAVG: 3975000 746.48 -41.1379 187.231 -41.1379 399.801 54.9134 208.502 52.0985 -1191 GPRESSAVG: 3975000 752.766 -47.2313 181.978 -52.5632 400.718 48.5639 210.424 48.0093 -1188.14 TIMING: 3975000 CPU: 4862.66, 0.0234878/step Wall: 4862.66, 0.0234878/step, 0.16311 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3975000 6410.8060 12319.3894 5047.8508 260.8200 -113487.4130 1058.0070 2.0499 0.0000 35360.8482 -53027.6417 309.8098 -88388.4898 -52843.0384 309.2651 -11953.9370 239.7520 455622.8712 -14.9059 -11.5527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 WRITING COORDINATES TO DCD FILE AT STEP 3975000 WRITING COORDINATES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART VELOCITIES SMD 3975100 -12.8915 -13.0685 -34.3514 0 0 -7.50405 PRESSURE: 3975100 -11139.2 92.8771 294.499 92.8771 -11804.1 338.949 301.058 321.332 -13783.8 GPRESSURE: 3975100 880.081 57.4249 322.925 -47.1393 445.851 199.586 166.182 123.107 -1209.86 PRESSAVG: 3975100 893.786 -20.9239 166.677 -20.9239 348.162 57.1402 178.62 43.2169 -1277.11 GPRESSAVG: 3975100 892.065 -20.4667 175.167 -6.62114 344.65 58.685 170.229 42.5786 -1268.23 ENERGY: 3975100 6489.4173 12294.9249 5072.6597 234.3021 -113342.0454 1128.9029 1.3708 0.0000 35133.8272 -52986.6404 307.8207 -88120.4676 -52793.8042 310.3818 -12242.4036 38.6915 455450.9348 -11.7199 -10.5064 SMD 3975200 -12.4146 -11.9283 -34.8601 0 -0 168.863 PRESSURE: 3975200 -11059.3 333.686 91.2632 333.686 -12099.2 368.561 98.7406 348.779 -13603.7 GPRESSURE: 3975200 1072.42 281.484 200.384 155.097 386.09 0.316087 5.69599 57.1454 -1353.08 PRESSAVG: 3975200 789.434 129.598 134.223 129.598 326.732 45.3979 141.701 29.1935 -1072.45 GPRESSAVG: 3975200 794.888 117.382 128.231 131.842 330.944 40.1601 147.117 21.6793 -1079.72 ENERGY: 3975200 6422.9400 12354.6413 5029.5831 258.6285 -113259.2847 1016.1056 1.7752 0.0000 35236.3161 -52939.2950 308.7187 -88175.6112 -52752.5668 310.0777 -12254.0522 35.1423 455386.8221 14.5731 15.3715 SMD 3975300 -12.7738 -11.2191 -34.9427 0 -0 197.219 PRESSURE: 3975300 -12073.4 83.7368 64.7085 83.7368 -12590 431.488 68.4321 414.912 -13841.5 GPRESSURE: 3975300 317.627 128.537 66.2194 42.1116 -10.365 -33.6252 83.6262 212.94 -1537.95 PRESSAVG: 3975300 852.111 49.6806 77.5177 49.6806 404.678 95.6398 82.7964 77.535 -1187.72 GPRESSAVG: 3975300 844.117 61.3353 76.1545 50.6091 408.453 91.9179 87.6285 83.3273 -1191.05 ENERGY: 3975300 6499.3115 12298.8348 5033.7095 229.7144 -113397.8718 993.0395 1.7582 0.0000 35406.3924 -52935.1117 310.2088 -88341.5040 -52752.3326 310.2910 -12834.9697 -410.2298 454680.9964 23.0212 20.5075 SMD 3975400 -12.5381 -11.064 -34.8405 0 -0 161.356 PRESSURE: 3975400 -11795 112.786 502.848 112.786 -11899 169.545 516.611 155.88 -13491.1 GPRESSURE: 3975400 578.69 -127.706 387.979 -76.7443 231.77 163.685 221.131 -11.9397 -1100.25 PRESSAVG: 3975400 795.504 26.7115 153.794 26.7115 358.258 90.5204 161.604 72.0473 -1153.65 GPRESSAVG: 3975400 797.677 23.9386 157.601 24.1903 346.243 96.7688 150.723 71.4074 -1151.91 ENERGY: 3975400 6467.8702 12285.8036 5044.8295 225.8315 -113388.6062 1007.6529 2.4082 0.0000 35452.6869 -52901.5234 310.6144 -88354.2103 -52712.7110 310.6367 -12395.0605 -96.5968 454595.1636 0.0370 -2.6645 SMD 3975500 -12.0723 -11.0947 -34.2822 0 0 -32.9286 PRESSURE: 3975500 -11611.8 236.439 39.4118 236.439 -12336 -41.8132 52.1915 -48.9365 -13017.6 GPRESSURE: 3975500 526.114 196.686 -29.3948 102.221 -86.1721 -153.403 45.3911 -105.509 -1084.33 PRESSAVG: 3975500 840.826 3.51364 67.1855 3.51364 365.662 39.8428 78.1393 28.5353 -1225.78 GPRESSAVG: 3975500 838.619 10.3453 70.4334 -3.89067 362.806 47.4537 80.164 32.3371 -1230.73 ENERGY: 3975500 6379.1851 12249.5216 5068.2799 249.9485 -113369.6950 1138.7690 2.1299 0.0000 35422.3113 -52859.5497 310.3483 -88281.8610 -52665.1150 310.7101 -12321.7942 -214.7952 454989.4375 -6.4302 -9.7673 SMD 3975600 -11.5064 -11.4117 -33.9282 0 0 -156.243 PRESSURE: 3975600 -11224.3 144.963 349.467 144.963 -11190.8 308.079 372.443 304.302 -12900.4 GPRESSURE: 3975600 847.285 199.435 355.675 90.6538 1098.65 107.809 351.838 189.721 -921.651 PRESSAVG: 3975600 736.755 -24.2149 80.2831 -24.2149 314.489 119.105 99.4229 113.236 -1139.69 GPRESSAVG: 3975600 740.764 -24.4202 82.5306 -32.369 319.021 112.775 101.015 117.768 -1139.01 ENERGY: 3975600 6328.4126 12345.4238 5036.7858 232.6619 -113560.8461 1257.1188 3.5846 0.0000 35437.1303 -52919.7283 310.4781 -88356.8586 -52732.8644 310.1995 -11771.8317 341.4270 454573.7457 -29.4836 -26.4087 SMD 3975700 -12.0717 -11.8251 -33.8738 0 0 -175.521 PRESSURE: 3975700 -11361.3 -248.142 445.267 -248.142 -11612.3 -176.294 463.536 -194.73 -13251.6 GPRESSURE: 3975700 841.438 -152.858 328.927 -53.8262 547.222 -292.257 252.417 -162.128 -1186.33 PRESSAVG: 3975700 740.303 -88.6241 63.5064 -88.6241 453.047 142.08 85.0716 131.286 -1207.59 GPRESSAVG: 3975700 742.188 -96.4426 48.6937 -77.538 460.799 146.475 98.8549 132.866 -1202.12 ENERGY: 3975700 6357.0542 12391.3326 5052.9006 224.4364 -113546.9767 1196.7054 3.4547 0.0000 35255.6938 -53065.3991 308.8885 -88321.0929 -52873.4548 309.2693 -12075.0812 67.4435 454569.4884 -4.7483 0.2886 SMD 3975800 -12.5067 -12.0183 -34.2689 0 0 -38.5836 PRESSURE: 3975800 -11630.1 68.3912 244.861 68.3912 -12160.6 133.711 271.942 117.584 -13501.9 GPRESSURE: 3975800 676.809 -1.06518 148.295 41.5672 242.659 209.479 80.8818 163.319 -1147.02 PRESSAVG: 3975800 716.672 -8.37418 83.1423 -8.37418 427.818 151.374 106.882 132.272 -1188.17 GPRESSAVG: 3975800 722.367 -1.46115 86.6994 -10.444 432.92 158.658 87.0656 122.278 -1190.35 ENERGY: 3975800 6350.8849 12416.0255 5032.6437 253.1023 -113549.1127 1181.0999 4.8223 0.0000 35222.1480 -53088.3862 308.5946 -88310.5342 -52904.6613 309.3050 -12430.8696 -75.8497 454613.3817 -14.5594 -11.6863 SMD 3975900 -12.6636 -11.6026 -34.2171 0 0 -56.9251 PRESSURE: 3975900 -11896.6 -97.8791 -447.095 -97.8791 -11395.9 102.239 -428.076 82.9185 -13510.8 GPRESSURE: 3975900 761.511 8.34317 -246.876 -155.885 826.078 -69.7211 -250.456 69.072 -1200.12 PRESSAVG: 3975900 750.289 14.8562 106.251 14.8562 384.611 18.5091 129.49 1.82746 -1223.18 GPRESSAVG: 3975900 741.586 8.17358 114.018 11.6705 378.785 3.06175 133.99 -2.97711 -1215.19 ENERGY: 3975900 6430.3272 12442.5747 5074.6015 242.8528 -113638.0422 1245.1555 4.3172 0.0000 35171.3667 -53026.8466 308.1496 -88198.2133 -52840.1056 309.5118 -12267.7815 129.1557 453842.1820 -29.4253 -31.6053 SMD 3976000 -13.1625 -11.7246 -34.3678 0 0 -4.93476 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3976000 -11821.6 -27.3141 -238.579 -27.3141 -11194.5 -85.2271 -213.667 -91.0083 -14076.5 GPRESSURE: 3976000 703.234 -274.247 -49.9788 177.254 688.49 -228.639 -102.992 109.693 -1590.86 PRESSAVG: 3976000 760.275 -79.3867 55.3824 -79.3867 536.728 76.0124 76.182 63.7378 -1282.37 GPRESSAVG: 3976000 759.956 -78.1358 50.8228 -69.4388 531.979 80.2038 81.4025 58.2155 -1286.1 TIMING: 3976000 CPU: 4886.1, 0.0234369/step Wall: 4886.1, 0.0234369/step, 0.156246 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3976000 6399.7454 12266.8434 5030.4380 260.1445 -113343.6031 1052.9729 3.6830 0.0000 35259.3849 -53070.3911 308.9208 -88329.7759 -52888.9132 309.8051 -12364.1755 -66.3781 454918.8993 4.8766 1.9463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3976000 WRITING COORDINATES TO DCD FILE AT STEP 3976000 WRITING COORDINATES TO RESTART FILE AT STEP 3976000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3976000 FINISHED WRITING RESTART VELOCITIES SMD 3976100 -13.264 -11.6127 -34.4503 0 -0 23.38 PRESSURE: 3976100 -11678.2 -116.525 102.95 -116.525 -11476.3 161.946 126.618 160.131 -13600.3 GPRESSURE: 3976100 608.505 -49.318 109.373 -209.785 545.298 33.2341 266.023 191.045 -1124.48 PRESSAVG: 3976100 735.593 -16.2483 31.6985 -16.2483 465.832 56.6664 54.3843 51.266 -1224.55 GPRESSAVG: 3976100 731.141 -9.12898 31.3032 -17.1657 468.334 54.5963 51.2966 75.3441 -1225.07 ENERGY: 3976100 6506.6622 12357.3588 5106.7375 238.5582 -113894.4672 1402.4172 3.1263 0.0000 35210.7855 -53068.8215 308.4950 -88279.6070 -52893.5052 309.4154 -12251.5943 9.7750 455279.0628 -7.7076 -8.5331 SMD 3976200 -13.5857 -11.8307 -34.4967 0 -0 39.1374 PRESSURE: 3976200 -11694.2 -137.974 27.9499 -137.974 -12204.1 -163.672 46.8193 -177.04 -14048.9 GPRESSURE: 3976200 402.37 -61.4201 -23.6028 -86.7308 194.283 -95.0521 114.247 -73.4928 -1820.35 PRESSAVG: 3976200 767.68 -178.45 58.1776 -178.45 381.643 39.3264 79.4721 31.9036 -1147.05 GPRESSAVG: 3976200 773.961 -177.326 55.7085 -164.197 380.558 48.0093 78.6235 30.6518 -1149.53 ENERGY: 3976200 6370.1600 12354.7669 5059.8420 241.4130 -113545.0533 1210.5045 3.1501 0.0000 35348.3259 -52956.8910 309.7000 -88305.2168 -52762.2319 309.7451 -12649.0419 -407.8984 455984.3155 0.7573 1.6635 LDB: ============= START OF LOAD BALANCING ============== 4898.98 LDB: ============== END OF LOAD BALANCING =============== 4898.98 SMD 3976300 -14.1077 -11.3608 -34.5645 0 -0 62.3561 PRESSURE: 3976300 -11337.6 -56.6644 298.61 -56.6644 -11826.8 102.583 314.364 89.4072 -12807.3 GPRESSURE: 3976300 881.414 -45.8795 159.898 -120.262 214.693 179.786 207.468 102.961 -886.531 PRESSAVG: 3976300 778.37 -3.91357 64.8028 -3.91357 494.354 67.2542 80.9097 56.0487 -1231.16 GPRESSAVG: 3976300 779.231 -12.2234 73.1241 -9.1764 493.848 56.7033 80.3876 48.6588 -1231.6 ENERGY: 3976300 6373.9105 12280.0475 5022.5665 254.1758 -113425.5181 1285.9736 2.6970 0.0000 35128.5189 -53077.6281 307.7742 -88206.1470 -52886.9306 309.3420 -11990.5571 69.8590 455223.0910 13.8545 13.8253 LDB: ============= START OF LOAD BALANCING ============== 4901.31 LDB: TIME 4901.31 LOAD: AVG 1.60818 MAX 1.67064 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.32132 LDB: TIME 4901.32 LOAD: AVG 1.60818 MAX 1.67064 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.32132 LDB: ============== END OF LOAD BALANCING =============== 4901.32 SMD 3976400 -13.9568 -11.5056 -34.43 0 -0 15.2709 PRESSURE: 3976400 -11063.7 15.9271 241.604 15.9271 -11651.2 -207.977 265.513 -224.586 -13097.6 GPRESSURE: 3976400 1354.09 111.838 13.1442 119.747 578.823 13.3602 295.003 69.4692 -807.107 PRESSAVG: 3976400 738.958 -53.0479 162.917 -53.0479 358.174 -44.972 182.596 -58.7412 -1198.64 GPRESSAVG: 3976400 741.099 -48.3032 153.715 -63.8264 356.657 -44.9436 179.537 -58.6926 -1199.15 ENERGY: 3976400 6417.9036 12273.9693 5080.4499 242.9826 -113971.6501 1374.6050 3.7287 0.0000 35455.4614 -53122.5496 310.6387 -88578.0110 -52937.5214 309.2884 -11937.5116 375.2674 454397.6776 -33.8350 -33.7965 SMD 3976500 -13.56 -11.5865 -34.7155 0 -0 114.102 PRESSURE: 3976500 -11510.1 -341.722 275.33 -341.722 -12310.5 -527.972 295.449 -547.297 -14253.2 GPRESSURE: 3976500 830.064 -82.4273 113.885 -80.3576 174.089 -411.581 272.922 -284.392 -1701.61 PRESSAVG: 3976500 776.035 -48.0588 114.939 -48.0588 475.813 -18.4814 137.5 -38.1778 -1275.26 GPRESSAVG: 3976500 775.845 -45.8557 121.251 -41.7759 481.992 -4.94073 136.44 -38.1692 -1267.83 ENERGY: 3976500 6346.1267 12175.1105 5075.0145 257.7364 -113564.9353 1153.3346 2.9595 0.0000 35302.9185 -53251.7347 309.3022 -88554.6531 -53055.3558 309.9913 -12691.2998 -232.4842 455035.1216 -7.8048 -3.3302 SMD 3976600 -13.4005 -11.3439 -35.2225 0 -0 289.915 PRESSURE: 3976600 -11065.6 -256.367 154.347 -256.367 -11812.6 -342.538 169.22 -362.949 -13005.4 GPRESSURE: 3976600 1129.89 -270.049 28.4799 -174.954 579.572 -21.0768 313.489 -324.295 -597.166 PRESSAVG: 3976600 802.666 -30.8654 27.3336 -30.8654 418.939 -90.3606 45.5487 -112.203 -1133.68 GPRESSAVG: 3976600 796.398 -36.8126 24.5362 -36.3852 409.54 -99.5528 53.5864 -105.855 -1133.04 ENERGY: 3976600 6370.6666 12320.2967 5099.5014 258.6411 -113704.8841 1290.6881 2.7042 0.0000 35014.1077 -53348.2783 306.7718 -88362.3860 -53170.1526 309.1857 -11961.2257 370.7642 453923.0960 29.3070 24.2994 SMD 3976700 -13.5731 -11.7424 -35.0892 0 -0 243.252 PRESSURE: 3976700 -11637.6 -3.18228 372.905 -3.18228 -11606.9 -274.417 393.293 -288.738 -13855.4 GPRESSURE: 3976700 705.429 184.565 133.862 7.65133 584.579 -90.6092 197.112 -187.687 -1285.3 PRESSAVG: 3976700 850.827 -112.41 145.829 -112.41 412.614 -134.553 162.916 -148.734 -1219.64 GPRESSAVG: 3976700 853.439 -103.598 152.288 -128.045 417.719 -133.123 162.52 -162.598 -1228.4 ENERGY: 3976700 6432.4041 12241.9751 5059.0756 250.5135 -113766.8065 1254.4636 3.7524 0.0000 35232.0625 -53292.5598 308.6814 -88524.6223 -53109.4337 309.5240 -12366.6435 1.5705 454852.4829 14.5995 14.2532 SMD 3976800 -13.6495 -11.5617 -34.715 0 -0 112.918 PRESSURE: 3976800 -11554.1 -253.512 160.492 -253.512 -11659 -402.319 178.463 -415.047 -13668.4 GPRESSURE: 3976800 865.889 -241.655 -36.6935 -349.415 318.144 -171.984 361.004 -244.834 -1442.59 PRESSAVG: 3976800 818.131 -85.4517 50.4234 -85.4517 416.553 -163.017 69.0145 -176.685 -1253.24 GPRESSAVG: 3976800 825.668 -90.7666 42.7399 -74.57 410.1 -159.087 67.0753 -186.329 -1246.53 ENERGY: 3976800 6486.7476 12192.4769 5084.9061 251.4464 -113854.5064 1261.8905 4.3101 0.0000 35169.0381 -53403.6907 308.1292 -88572.7288 -53214.9733 308.4390 -12293.8420 -86.1858 454421.2691 -6.1861 -3.5868 SMD 3976900 -13.3424 -11.1575 -34.318 0 0 -25.3614 PRESSURE: 3976900 -11708.2 287.985 38.5036 287.985 -12126.5 -483.141 58.7449 -497.622 -13277.3 GPRESSURE: 3976900 646.901 -68.7361 171.781 -90.8427 197.112 -173.926 181.307 -315.61 -1224.65 PRESSAVG: 3976900 781.021 -138.236 141.117 -138.236 440.504 -116.447 159.066 -132.374 -1267.01 GPRESSAVG: 3976900 775.849 -133.806 144.445 -133.248 441.719 -127.048 157.989 -123.381 -1269.79 ENERGY: 3976900 6437.1547 12283.8201 5027.9621 263.1022 -113899.7808 1299.5382 3.3843 0.0000 35162.8579 -53421.9615 308.0751 -88584.8193 -53235.7694 308.8057 -12370.6924 -126.8801 454541.6995 -15.1603 -17.4077 SMD 3977000 -13.3583 -11.6197 -34.2425 0 0 -51.9238 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3977000 -11845.8 -146.551 77.9499 -146.551 -12129.1 -230.037 102.526 -239.435 -13235 GPRESSURE: 3977000 478.51 -314.282 21.4245 -157.502 72.1748 60.7496 43.6918 -6.06693 -1302.27 PRESSAVG: 3977000 787.173 -40.87 84.9396 -40.87 408.341 -137.533 108.095 -149.074 -1206.18 GPRESSAVG: 3977000 786.956 -50.9078 83.7591 -45.882 417.857 -127.61 105.186 -142.925 -1205.36 TIMING: 3977000 CPU: 4909.54, 0.0234491/step Wall: 4909.54, 0.0234491/step, 0.149813 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3977000 6329.7219 12297.8097 5023.9570 248.3578 -113735.5330 1238.4094 3.8324 0.0000 35113.5960 -53479.8489 307.6435 -88593.4449 -53289.9722 309.3719 -12403.2869 -250.5271 454266.0210 -3.5567 -0.1829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3977000 WRITING COORDINATES TO DCD FILE AT STEP 3977000 WRITING COORDINATES TO RESTART FILE AT STEP 3977000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3977000 FINISHED WRITING RESTART VELOCITIES SMD 3977100 -13.6021 -11.9034 -34.0091 0 0 -133.353 PRESSURE: 3977100 -11813.5 -151.314 240.129 -151.314 -11481.3 80.3094 259.003 77.6272 -13389.6 GPRESSURE: 3977100 829.177 -100.294 296.368 -143.615 736.683 82.7674 244.72 4.33602 -1047.24 PRESSAVG: 3977100 790.317 -80.0966 123.68 -80.0966 428.553 6.01634 144.48 0.53429 -1177.49 GPRESSAVG: 3977100 793.419 -79.0414 122.931 -86.4278 425.638 10.5184 147.164 -2.48365 -1177.32 ENERGY: 3977100 6382.4502 12325.5805 5002.8106 247.0894 -114043.4306 1369.0025 2.7398 0.0000 35191.8466 -53521.9110 308.3291 -88713.7577 -53330.6428 308.2358 -12228.1178 172.8730 453924.5328 13.7936 13.9136 SMD 3977200 -13.735 -11.788 -34.4556 0 -0 21.4097 PRESSURE: 3977200 -11956.4 -131.081 27.0375 -131.081 -12344.2 -64.1458 35.5295 -63.8155 -13706.3 GPRESSURE: 3977200 576.502 -48.1907 78.9991 -138.579 160.317 -74.0474 202.04 99.6978 -1365.94 PRESSAVG: 3977200 764.065 -71.5328 99.7338 -71.5328 376.861 -36.6474 110.845 -40.7832 -1186.06 GPRESSAVG: 3977200 757.138 -67.0326 107.724 -53.0524 377.91 -51.1871 116.551 -36.0993 -1184.07 ENERGY: 3977200 6371.9411 12221.2720 4997.9883 266.9530 -113565.5814 1050.6375 2.7167 0.0000 35110.3195 -53543.7532 307.6148 -88654.0727 -53354.9115 307.8951 -12668.9777 -209.7062 454854.4572 -15.0464 -16.3401 SMD 3977300 -13.6614 -11.8717 -34.5793 0 -0 64.0263 PRESSURE: 3977300 -11995.7 -197.941 75.5502 -197.941 -11772.9 -207.653 86.3628 -206.785 -13317.4 GPRESSURE: 3977300 426.706 -46.6481 110.352 -217.278 404.507 12.7073 161.022 46.4979 -1135.36 PRESSAVG: 3977300 659.638 -160.216 135.588 -160.216 384.255 -69.6174 145.818 -70.4141 -1015.55 GPRESSAVG: 3977300 667.087 -160.368 127.846 -158.586 381.972 -57.4575 144.899 -77.9477 -1017.18 ENERGY: 3977300 6513.2928 12268.5725 5034.2366 253.3691 -113839.0201 1243.0051 3.4153 0.0000 35046.7059 -53476.4227 307.0574 -88523.1286 -53288.4752 308.2489 -12361.9949 -101.3834 453677.8664 9.4468 10.6261 SMD 3977400 -13.831 -11.7439 -34.6281 0 -0 80.6362 PRESSURE: 3977400 -11156.3 -180.777 74.2568 -180.777 -11822.2 -225.223 87.0976 -225.466 -13145.9 GPRESSURE: 3977400 864.485 -186.258 194.444 -173.333 179.539 -185.147 289.889 -166.762 -887.771 PRESSAVG: 3977400 795.94 -41.6185 72.5195 -41.6185 425.032 -72.457 86.8555 -69.9063 -1184.16 GPRESSAVG: 3977400 797.085 -42.9699 68.4581 -53.3719 415.911 -83.5222 96.2387 -54.4281 -1191.78 ENERGY: 3977400 6378.3347 12243.4494 5100.3162 241.1799 -113701.3077 1260.5478 3.0940 0.0000 35027.8796 -53446.5062 306.8925 -88474.3858 -53255.8425 307.7725 -12041.4497 52.0845 454385.5713 12.2707 7.0721 SMD 3977500 -13.4886 -11.8114 -34.4048 0 -0 2.71333 PRESSURE: 3977500 -11108 -51.6025 295.543 -51.6025 -11855.3 -253.804 316.893 -252.622 -13383.6 GPRESSURE: 3977500 1036.04 -40.0979 298.703 168.722 412.337 -73.9179 396.389 -221.001 -975.338 PRESSAVG: 3977500 729.499 -4.43138 91.1684 -4.43138 361.152 -141.549 107.647 -145.453 -1122.55 GPRESSAVG: 3977500 734.588 1.47786 94.4799 2.36331 366.561 -129.266 94.4758 -159.101 -1112.4 ENERGY: 3977500 6309.9372 12259.4125 5065.8159 250.3599 -113614.3791 1002.3945 3.6502 0.0000 35297.2994 -53425.5095 309.2530 -88722.8089 -53239.8870 308.9298 -12115.6175 157.6795 453729.8999 -10.6334 -3.7488 SMD 3977600 -13.1995 -11.8497 -34.4475 0 -0 17.1881 PRESSURE: 3977600 -11502.6 -232.537 154.125 -232.537 -12068.5 114.124 169.708 106.657 -13195 GPRESSURE: 3977600 784.525 -8.80883 67.6223 33.9232 225.416 171.007 69.9569 80.4107 -958.804 PRESSAVG: 3977600 800.305 -53.5596 109.157 -53.5596 434.096 -103.603 127.703 -101.633 -1192.24 GPRESSAVG: 3977600 790.226 -48.8643 108.072 -62.7737 439.812 -114.122 125.159 -88.6866 -1197.77 ENERGY: 3977600 6325.3292 12062.8161 5038.3322 258.1656 -113755.1788 1294.8437 1.9600 0.0000 35342.3931 -53431.3388 309.6481 -88773.7320 -53243.0079 308.6599 -12255.4046 17.0458 454201.5746 14.0524 10.7555 SMD 3977700 -13.1322 -11.9229 -34.7048 0 -0 106.228 PRESSURE: 3977700 -11516.4 -330.83 -272.39 -330.83 -12327.6 445.893 -255.381 429.153 -13674.9 GPRESSURE: 3977700 705.405 -210.376 -233.489 -206.87 148.759 362.495 -311.395 270.4 -1430.75 PRESSAVG: 3977700 761.655 -41.9902 157.572 -41.9902 391.317 98.159 172.187 83.5138 -1195.99 GPRESSAVG: 3977700 756.286 -57.4649 158.001 -38.891 392.835 98.0147 176.879 74.179 -1199.03 ENERGY: 3977700 6484.9767 12306.4336 4991.9583 266.6492 -113902.9787 1438.7093 2.7629 0.0000 34966.6277 -53444.8610 306.3558 -88411.4887 -53263.7747 308.6665 -12506.2999 -192.1964 455338.7416 -14.3384 -16.6371 SMD 3977800 -13.1699 -11.7231 -34.7452 0 -0 119.909 PRESSURE: 3977800 -11127.6 -194.396 652.787 -194.396 -12299.8 5.21122 676.263 -17.0567 -13629.4 GPRESSURE: 3977800 1340.47 -87.1307 577.909 -48.4794 353.593 102.686 438.297 128.626 -1303.49 PRESSAVG: 3977800 872.47 -75.309 -46.6353 -75.309 475.293 -91.604 -26.5742 -114.086 -1325.72 GPRESSAVG: 3977800 886.291 -77.8364 -32.1501 -68.4843 476.325 -83.6608 -27.4755 -121.296 -1330.26 ENERGY: 3977800 6432.7778 12253.1036 5052.8832 244.3796 -113967.7268 1428.3398 3.6603 0.0000 35131.7287 -53420.8538 307.8024 -88552.5825 -53231.5470 308.3585 -12352.2479 130.1894 454283.0963 7.3474 10.7851 SMD 3977900 -12.6163 -11.8984 -34.6345 0 -0 81.1158 PRESSURE: 3977900 -11310.5 -289.629 288.065 -289.629 -12452.8 -8.55699 309.068 -28.2441 -13768.3 GPRESSURE: 3977900 869.752 -15.1662 192.024 -97.9727 32.3073 248.893 122.551 133.651 -1550.26 PRESSAVG: 3977900 1069.5 -97.7557 128.561 -97.7557 298.287 -42.656 148.901 -65.366 -1252.91 GPRESSAVG: 3977900 1064.12 -95.4484 115.582 -100.723 292.083 -39.6853 143.492 -45.9662 -1253.08 ENERGY: 3977900 6375.5704 12233.1651 5038.7729 249.5221 -113566.3088 1144.9011 3.0000 0.0000 35062.6935 -53458.6837 307.1975 -88521.3772 -53265.1372 308.2764 -12510.5089 -216.0676 454929.8536 38.2940 34.3756 SMD 3978000 -12.471 -12.2752 -34.4552 0 0 18.4931 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3978000 -11642.6 -245.83 271.025 -245.83 -11738.7 -276.057 299.461 -286.752 -13732.5 GPRESSURE: 3978000 732.14 -21.5419 155.203 84.3413 435.115 88.3648 157.693 -82.3569 -1438.11 PRESSAVG: 3978000 880.882 -219.123 69.1293 -219.123 437.99 -61.1575 95.7232 -75.6247 -1374.82 GPRESSAVG: 3978000 869.277 -215.253 69.3081 -218.689 440.961 -67.3882 93.8486 -84.4756 -1372.71 TIMING: 3978000 CPU: 4933.02, 0.023472/step Wall: 4933.02, 0.023472/step, 0.14344 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3978000 6503.0528 12155.7813 5085.8447 256.9511 -113689.7031 1196.2428 3.9786 0.0000 35001.9942 -53485.8576 306.6657 -88487.8518 -53302.8133 308.5936 -12371.2454 -90.2852 454743.0857 -18.6487 -20.8253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3978000 WRITING COORDINATES TO DCD FILE AT STEP 3978000 WRITING COORDINATES TO RESTART FILE AT STEP 3978000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3978000 FINISHED WRITING RESTART VELOCITIES SMD 3978100 -12.3796 -12.4553 -34.4666 0 0 22.0783 PRESSURE: 3978100 -11659.3 -483.271 246.901 -483.271 -11202.4 -545.263 265.576 -552.816 -12909 GPRESSURE: 3978100 794.743 -155.848 248.81 -180.46 692.867 -238.51 307.671 -163.516 -823.227 PRESSAVG: 3978100 796.596 -188.084 136.919 -188.084 420.297 -43.1821 160.346 -52.4724 -1281.22 GPRESSAVG: 3978100 807.518 -187.936 137.127 -188.317 412.438 -36.3562 173.86 -64.8869 -1278.18 ENERGY: 3978100 6379.4790 12196.7655 5026.1310 245.7012 -113865.0486 1256.5046 1.9346 0.0000 35262.6729 -53495.8599 308.9496 -88758.5328 -53307.0495 307.5208 -11923.5532 221.4608 454474.0099 -21.4415 -19.4082 SMD 3978200 -12.3418 -12.294 -34.7368 0 0 115.596 PRESSURE: 3978200 -12052.7 -48.4079 98.9606 -48.4079 -12698.5 -221.121 119.33 -233.856 -13578.7 GPRESSURE: 3978200 213.27 -90.3668 -16.5547 -56.0843 -333.756 -172.68 54.9929 -119.84 -1525.6 PRESSAVG: 3978200 749.893 -95.6245 147.539 -95.6245 346.452 -116.949 168.147 -126.939 -1060.27 GPRESSAVG: 3978200 753.101 -86.4817 149.818 -102.75 350.665 -124.96 163.249 -114.406 -1059.02 ENERGY: 3978200 6442.3640 12163.6780 5068.6530 241.3583 -113691.6414 1210.1479 2.7016 0.0000 35190.9841 -53371.7546 308.3215 -88562.7387 -53186.6566 308.0655 -12776.6051 -548.6961 454862.8897 12.0237 14.9146 SMD 3978300 -12.423 -12.5246 -34.4868 0 0 28.4068 PRESSURE: 3978300 -11104.3 -377.311 -28.2891 -377.311 -11989.8 7.6603 -8.90244 -8.32223 -12943.4 GPRESSURE: 3978300 1062.46 -171.487 -21.5374 -309.228 676.861 17.0112 -25.3028 -14.0622 -779.389 PRESSAVG: 3978300 851.759 -91.2872 60.8524 -91.2872 325.15 -24.6698 79.1048 -38.8476 -1193.07 GPRESSAVG: 3978300 847.087 -101.033 59.682 -86.1495 332.988 -21.5172 75.5119 -38.343 -1193.63 ENERGY: 3978300 6425.6788 12263.0747 5031.9180 240.4157 -113514.7977 1237.8434 3.3862 0.0000 34903.2679 -53409.2130 305.8007 -88312.4809 -53228.7451 307.9226 -12012.5161 319.9777 454903.8075 -5.3879 -4.5174 SMD 3978400 -12.537 -12.9435 -34.4906 0 0 29.3772 PRESSURE: 3978400 -12062.9 -384.775 230.966 -384.775 -12223.6 13.9885 252.329 3.29807 -13735.5 GPRESSURE: 3978400 274.195 -226.541 89.0741 -115.976 214.184 -157.635 199.157 153.969 -1522.83 PRESSAVG: 3978400 871.665 -173.097 73.0571 -173.097 310.37 -85.4465 94.4583 -97.5306 -1130.76 GPRESSAVG: 3978400 867.431 -172.308 76.5714 -158.7 301.796 -84.662 102.739 -90.9347 -1132.98 ENERGY: 3978400 6371.5295 12262.5547 5008.0611 252.2640 -113405.3531 1092.9563 2.7969 0.0000 35023.1491 -53392.0417 306.8511 -88415.1908 -53213.2253 307.4015 -12673.9958 -344.8175 456141.1878 17.0910 12.0820 SMD 3978500 -12.241 -13.0228 -34.4063 0 0 -0.243793 PRESSURE: 3978500 -11181.4 -216.554 33.3957 -216.554 -12251 -428.063 53.198 -444.79 -13084.4 GPRESSURE: 3978500 1199.81 -53.5565 71.5348 -0.941868 270.765 -249.354 73.7358 -187.384 -755.651 PRESSAVG: 3978500 783.546 -162.589 148.674 -162.589 240.843 -149.588 169.366 -159.304 -1170.39 GPRESSAVG: 3978500 786.391 -164.553 156.618 -163.115 236.918 -152.332 150.824 -163.872 -1166.13 ENERGY: 3978500 6425.2982 12191.9158 5051.1137 236.3097 -113693.4741 1365.7007 3.0342 0.0000 35014.0646 -53406.0372 306.7715 -88420.1018 -53222.5304 307.1612 -12172.2777 238.3073 455284.4889 -48.6652 -47.6078 SMD 3978600 -12.0448 -12.9095 -34.5487 0 0 48.8787 PRESSURE: 3978600 -11521.6 -469.651 157.366 -469.651 -11924.8 -230.954 167.923 -243.804 -12965.9 GPRESSURE: 3978600 1072.55 -143.548 259.319 -286.745 261.686 -29.929 310.919 -70.6102 -986.684 PRESSAVG: 3978600 792.816 -197.323 76.7624 -197.323 292.952 -34.8879 91.4725 -47.8638 -1052.82 GPRESSAVG: 3978600 796.144 -186.884 70.8169 -207.865 298.268 -32.6434 105.467 -59.9738 -1051.98 ENERGY: 3978600 6406.6603 12348.3753 5041.1299 234.5185 -113587.6918 1134.9494 2.0691 0.0000 34932.2045 -53487.7848 306.0543 -88419.9893 -53306.6551 308.0009 -12137.4389 115.8524 455043.2270 10.9829 14.1439 SMD 3978700 -11.9704 -13.2044 -34.4224 0 0 4.67053 PRESSURE: 3978700 -11603.8 -607.985 301.124 -607.985 -12090.4 289.388 315.239 268.992 -13508.2 GPRESSURE: 3978700 958.853 -401.46 186.958 -214.535 115.167 290.479 190.174 266.856 -1373.19 PRESSAVG: 3978700 714.438 -145.515 176.316 -145.515 377.2 -116.142 190.098 -132.204 -1211.77 GPRESSAVG: 3978700 716.465 -151.86 171.653 -138.999 364.125 -128.573 200.138 -132.688 -1217.96 ENERGY: 3978700 6379.0834 12163.8019 5034.8476 239.0098 -113628.0199 1223.3172 3.0424 0.0000 35143.1865 -53441.7311 307.9027 -88584.9176 -53248.9679 307.7283 -12400.8058 -99.7244 454260.5438 -40.0444 -45.7901 SMD 3978800 -11.8756 -12.733 -34.4739 0 0 22.2011 PRESSURE: 3978800 -11176.5 -360.464 298.926 -360.464 -12222.6 -143.041 315.025 -161.387 -13220 GPRESSURE: 3978800 994.894 -215.535 125.101 -92.8129 202.617 -41.757 34.6763 -53.9047 -1035.65 PRESSAVG: 3978800 929.913 -151.415 140.294 -151.415 195.424 34.2047 155.383 15.5881 -1137.78 GPRESSAVG: 3978800 918.238 -154.321 145.356 -161.096 212.649 35.0617 134.034 32.4246 -1126.7 ENERGY: 3978800 6394.2200 12294.0670 5028.9898 238.7993 -113487.8339 1126.5130 3.0216 0.0000 34999.6713 -53402.5519 306.6454 -88402.2232 -53215.2816 307.7175 -12206.3783 53.9544 454717.6241 -4.1459 1.3972 SMD 3978900 -12.1353 -12.431 -34.6135 0 0 70.3307 PRESSURE: 3978900 -11273.6 -230.215 -28.9924 -230.215 -12227.3 37.5243 -14.0307 21.5679 -13189.3 GPRESSURE: 3978900 822.097 -165.711 -90.1141 -194.258 275.565 -29.9853 -130.089 -184.272 -1212.1 PRESSAVG: 3978900 946.929 -117.041 196.793 -117.041 226.572 -10.2908 213.772 -28.0366 -1166.68 GPRESSAVG: 3978900 949.316 -108.952 190.573 -129.192 229.318 -12.1119 209.816 -25.2775 -1168.5 ENERGY: 3978900 6468.6170 12251.0578 5025.0696 240.0507 -113803.9182 1266.3109 2.4631 0.0000 35110.0689 -53440.2802 307.6126 -88550.3492 -53261.0406 307.3428 -12230.0936 -38.1458 453681.2771 2.2735 3.3792 SMD 3979000 -12.384 -12.3687 -34.7996 0 0 134.664 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3979000 -11567.8 -400.57 414.437 -400.57 -12282.5 -251.116 437.721 -262.595 -14114.2 GPRESSURE: 3979000 830.252 -312.215 210.361 -0.185994 498.512 -128.86 309.605 -149.356 -1556.27 PRESSAVG: 3979000 824.502 -218.788 203.778 -218.788 325.889 34.4842 222.701 22.4834 -1139.61 GPRESSAVG: 3979000 831.868 -222.5 208.013 -205.419 314.901 45.2621 240.553 4.27878 -1146.83 TIMING: 3979000 CPU: 4956.4, 0.0233864/step Wall: 4956.4, 0.0233864/step, 0.136421 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3979000 6311.0484 12204.1541 5008.5110 225.1979 -113668.5992 1145.0599 3.6570 0.0000 35321.3304 -53449.6404 309.4635 -88770.9708 -53270.1556 308.2629 -12654.8501 -75.8369 453646.0537 3.5942 -0.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3979000 WRITING COORDINATES TO DCD FILE AT STEP 3979000 WRITING COORDINATES TO RESTART FILE AT STEP 3979000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3979000 FINISHED WRITING RESTART VELOCITIES SMD 3979100 -12.1168 -12.2029 -34.9256 0 0 178.069 PRESSURE: 3979100 -11455.4 -805.952 592.268 -805.952 -12078 45.5587 618.843 31.0189 -13418.6 GPRESSURE: 3979100 760.274 -438.025 337.606 -429.464 454.516 10.5923 413.189 119.148 -1074.86 PRESSAVG: 3979100 866.407 -187.836 350.069 -187.836 337.334 -13.4722 376.537 -24.5654 -1129.95 GPRESSAVG: 3979100 870.099 -189.369 342.155 -187.542 332.837 -17.0112 388.945 -21.2356 -1122.25 ENERGY: 3979100 6353.6239 12137.7844 5130.8492 243.4225 -113503.2594 1061.8648 4.6125 0.0000 35031.9686 -53539.1335 306.9283 -88571.1021 -53344.2500 308.1003 -12317.3319 46.6437 454256.6230 24.5984 26.8947 SMD 3979200 -11.3669 -12.1277 -34.7795 0 -0 126.971 PRESSURE: 3979200 -11384.9 -721.253 206.74 -721.253 -11501.9 -36.8458 224.032 -44.0784 -13407.5 GPRESSURE: 3979200 707.838 -433.968 341.225 -453.867 468.21 89.061 371.364 -91.669 -1062.94 PRESSAVG: 3979200 769.33 -225.983 248.419 -225.983 244.956 38.1098 270.093 29.2155 -993.425 GPRESSAVG: 3979200 762.041 -235.338 249.505 -223.867 253.766 42.4724 257.806 36.3303 -1001.21 ENERGY: 3979200 6339.7225 12270.7228 5049.1842 241.1620 -113700.9583 1140.2876 2.9920 0.0000 35128.7541 -53528.1330 307.7763 -88656.8872 -53341.0524 307.3936 -12098.1084 37.7016 453523.3462 6.9540 4.8653 SMD 3979300 -11.5157 -11.958 -34.7441 0 -0 114.326 PRESSURE: 3979300 -10843.3 -159.753 338.328 -159.753 -11841.5 388.565 352.716 374.316 -13220.6 GPRESSURE: 3979300 1434.22 -143.567 503.426 -221.153 421.363 439.925 491.097 236.022 -783.259 PRESSAVG: 3979300 772.516 -113.732 236.501 -113.732 330.182 59.1196 254.996 48.8461 -1223.04 GPRESSAVG: 3979300 768.948 -114.257 244.015 -118.151 329.131 54.2291 262.238 42.9525 -1218.91 ENERGY: 3979300 6451.1833 12252.7646 5098.2187 234.2602 -113779.4268 1266.0254 4.5703 0.0000 34988.3548 -53484.0495 306.5462 -88472.4043 -53306.6403 308.0944 -11968.4750 357.4403 454022.6567 -40.1128 -40.2778 SMD 3979400 -11.7321 -12.0286 -34.454 0 -0 13.1892 PRESSURE: 3979400 -12005.6 -192.969 168.552 -192.969 -12743.4 135.881 185.319 113.599 -13173.5 GPRESSURE: 3979400 -2.11188 -310.347 219.929 -239.317 -406.835 -168.586 215.922 -128.193 -1305.71 PRESSAVG: 3979400 852.525 -209.274 203.188 -209.274 208.169 -20.6733 218.552 -37.2286 -983.042 GPRESSAVG: 3979400 849.937 -207.884 207.301 -203.379 208.936 -18.3921 205.692 -25.6265 -987.535 ENERGY: 3979400 6418.0837 12276.0638 5045.0866 256.8298 -113376.8412 823.7580 3.0774 0.0000 34993.2119 -53560.7299 306.5888 -88553.9418 -53376.1960 307.5963 -12640.8527 -571.5536 455734.0949 25.8841 23.7793 SMD 3979500 -12.1673 -12.388 -34.1381 0 0 -96.8888 PRESSURE: 3979500 -10852.5 -440.6 212.6 -440.6 -12221.3 300.786 229.896 282.219 -13398.5 GPRESSURE: 3979500 1071.4 -375.113 44.2582 -263.327 408.276 93.6347 204.062 310.628 -1275.71 PRESSAVG: 3979500 715.4 -191.12 171.664 -191.12 263.497 24.8974 190.073 4.19583 -1049.5 GPRESSAVG: 3979500 712.181 -191.771 164.456 -183.832 270.01 22.6313 191.884 -1.01473 -1049.04 ENERGY: 3979500 6414.1949 12214.2675 5103.6294 247.6719 -113833.4825 1300.5391 2.6898 0.0000 34969.0399 -53581.4500 306.3770 -88550.4898 -53397.9443 307.1816 -12157.4240 67.9885 454559.9193 -23.5333 -22.2824 SMD 3979600 -12.0138 -12.6191 -34.3044 0 0 -39.4801 PRESSURE: 3979600 -11783.6 -154.052 108.996 -154.052 -11986.2 83.6064 135.132 67.4581 -12900 GPRESSURE: 3979600 630.131 -248.993 109.834 -124.877 740.134 90.266 188.396 253.314 -945.169 PRESSAVG: 3979600 780.729 -162.018 155.515 -162.018 337.222 40.1184 175.257 20.9712 -1069.28 GPRESSAVG: 3979600 792.171 -150.137 148.87 -187.307 331.546 47.8829 181.806 17.3095 -1065.52 ENERGY: 3979600 6416.7107 12276.8435 5107.8706 257.3396 -114023.2757 1421.1125 4.2593 0.0000 34906.2433 -53632.8963 305.8268 -88539.1396 -53450.9180 307.0818 -12223.2629 141.6986 454290.8248 16.2243 19.3995 SMD 3979700 -12.0372 -12.7728 -34.2661 0 0 -53.1303 PRESSURE: 3979700 -11815.4 -221.688 154.201 -221.688 -12538.3 -162.524 177.618 -172.693 -13889.9 GPRESSURE: 3979700 308.544 -173.878 235.911 -251.98 -245.361 -196.46 123.116 -68.0356 -1700 PRESSAVG: 3979700 695.614 -90.1505 118.473 -90.1505 448.619 103.833 143.894 89.6061 -1146.92 GPRESSAVG: 3979700 694.463 -92.2767 120.84 -80.7155 448.131 102.618 142.233 88.0945 -1149.42 ENERGY: 3979700 6393.2199 12332.6748 5044.3176 230.3632 -113780.8834 1137.8534 4.6399 0.0000 35043.9597 -53593.8549 307.0334 -88637.8146 -53409.3761 307.4633 -12747.8517 -545.6066 455077.5531 -0.8970 -2.2758 SMD 3979800 -12.3779 -12.743 -34.0281 0 0 -136.15 PRESSURE: 3979800 -11584.9 -181.179 606.187 -181.179 -11620.8 98.2159 622.538 89.3748 -13069.5 GPRESSURE: 3979800 826.785 -48.6305 401.219 -174.404 626.378 219.919 543.597 -24.4149 -806.054 PRESSAVG: 3979800 729.19 -176.076 111.125 -176.076 406.31 62.3151 132.042 52.3129 -1086.27 GPRESSAVG: 3979800 721.106 -172.964 115.514 -168.296 403.918 53.1028 124.306 43.8792 -1079.61 ENERGY: 3979800 6416.8146 12182.8735 5064.3363 228.3962 -113632.4220 1252.4369 2.5282 0.0000 34933.8666 -53551.1697 306.0688 -88485.0364 -53363.4434 307.5999 -12091.7287 215.7032 455149.1855 16.4087 15.1381 SMD 3979900 -12.4167 -12.7918 -33.8634 0 0 -193.694 PRESSURE: 3979900 -11883.6 -123.756 548.985 -123.756 -12776.7 313.761 561.513 303.792 -13380.9 GPRESSURE: 3979900 123.364 -134.206 182.337 -103.425 -399.74 347.039 289.126 239.82 -1408.32 PRESSAVG: 3979900 617.255 -123.174 237.592 -123.174 467.668 73.5558 251.85 65.1046 -1058.91 GPRESSAVG: 3979900 619.435 -122.409 234.116 -118.669 469.871 78.8064 264.029 77.7338 -1062.4 ENERGY: 3979900 6418.4358 12260.1219 5073.6776 251.3587 -113730.0271 1195.1960 2.1256 0.0000 35034.3904 -53494.7210 306.9495 -88529.1114 -53304.9258 307.8906 -12680.4047 -561.5637 455438.6747 8.6706 8.9694 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3980000 -12.6268 -12.5232 -33.9761 0 0 -154.92 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3980000 -11030.6 -249.639 357.127 -249.639 -11765.5 147.197 371.706 128.537 -12870.8 GPRESSURE: 3980000 1056.05 -89.1681 272.642 -127.449 469.681 80.4295 331.066 83.1778 -820.129 PRESSAVG: 3980000 817.657 -146.216 106.521 -146.216 319.029 5.95612 117.872 -11.1561 -1087.12 GPRESSAVG: 3980000 823.164 -149.983 106.231 -145.188 318.19 11.2681 102.018 -22.4394 -1086.41 TIMING: 3980000 CPU: 4979.78, 0.0233757/step Wall: 4979.78, 0.0233757/step, 0.129865 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980000 6286.5965 12184.7468 5019.5071 248.4341 -113708.0857 1302.2721 3.2817 0.0000 35219.6132 -53443.6341 308.5723 -88663.2473 -53248.0496 308.1249 -11888.9844 235.2023 454871.8396 16.5235 18.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING COORDINATES TO DCD FILE AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES SMD 3980100 -12.6912 -12.2012 -34.3257 0 0 -33.7991 PRESSURE: 3980100 -11446.7 -292.432 203.772 -292.432 -12483.7 296.613 218.594 274.687 -13188.1 GPRESSURE: 3980100 713.466 28.2338 214.896 -189.015 -130.76 201.745 49.8448 162.781 -1201.04 PRESSAVG: 3980100 750.94 -104.446 10.955 -104.446 319.971 -12.7645 27.6887 -33.0537 -1136.15 GPRESSAVG: 3980100 746.798 -106.209 21.0993 -115.702 319.445 -21.4064 32.4341 -30.3607 -1139.63 ENERGY: 3980100 6330.5430 12222.7063 5073.2926 237.4701 -113586.5185 1175.6391 2.9530 0.0000 35103.9388 -53439.9755 307.5589 -88543.9143 -53251.8128 308.1619 -12372.8500 -206.1114 455438.5300 -21.7448 -24.4618 SMD 3980200 -12.834 -12.2828 -34.1254 0 0 -103.738 PRESSURE: 3980200 -11491.6 -300.669 231.821 -300.669 -11982.9 99.7976 243.457 82.9986 -13175.8 GPRESSURE: 3980200 878.978 -179.345 117.657 -227.061 311.622 116.707 286.316 394.186 -1116.42 PRESSAVG: 3980200 835.656 -123.323 99.4889 -123.323 291.079 148.585 110.839 129.828 -1140.49 GPRESSAVG: 3980200 837.993 -113.274 100.279 -123.219 297.036 156.48 117.432 128.29 -1140.86 ENERGY: 3980200 6346.5536 12289.3456 5011.0081 227.2730 -113600.9418 1267.8365 2.7307 0.0000 35078.7807 -53377.4136 307.3385 -88456.1943 -53194.0900 307.8659 -12216.7655 24.7269 455834.6724 -4.5863 -1.9433 LDB: ============= START OF LOAD BALANCING ============== 4992.65 LDB: ============== END OF LOAD BALANCING =============== 4992.65 SMD 3980300 -12.6394 -12.3151 -33.9166 0 0 -176.622 PRESSURE: 3980300 -11573.4 -159.644 51.3783 -159.644 -12093.7 173.329 66.4119 167.036 -12949.9 GPRESSURE: 3980300 820.591 -15.8721 66.2615 -269.702 584.204 170.352 53.5757 150.678 -596.267 PRESSAVG: 3980300 765.971 -151.785 200.518 -151.785 339.213 112.472 213.425 102.614 -1023.55 GPRESSAVG: 3980300 769.269 -159.195 186.619 -148.321 337.192 108.732 210.186 107.398 -1021.71 ENERGY: 3980300 6355.7561 12214.4623 5041.8944 230.5918 -113859.5715 1401.4564 3.1616 0.0000 35162.7924 -53449.4564 308.0745 -88612.2488 -53266.4144 307.5716 -12205.6607 269.5094 454757.6886 27.2112 28.2505 LDB: ============= START OF LOAD BALANCING ============== 4994.97 LDB: TIME 4994.98 LOAD: AVG 1.62399 MAX 1.69674 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33556 LDB: TIME 4994.98 LOAD: AVG 1.62399 MAX 1.69674 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33556 LDB: ============== END OF LOAD BALANCING =============== 4994.98 SMD 3980400 -12.6053 -12.121 -34.5413 0 -0 40.0572 PRESSURE: 3980400 -11429.4 -162.952 71.9323 -162.952 -11890.5 -161.23 80.9941 -170.171 -12848.5 GPRESSURE: 3980400 893.038 -48.8366 305.056 -145.568 579.567 -186.099 147.922 -253.902 -714.046 PRESSAVG: 3980400 691.671 -154.615 147.804 -154.615 275.359 -57.6664 158.862 -67.5204 -1123.77 GPRESSAVG: 3980400 681.138 -159.2 159.69 -158.314 276.983 -64.6941 159.038 -64.8515 -1122.4 ENERGY: 3980400 6414.6096 12203.4654 5092.8707 256.0611 -113718.8613 1309.6522 2.9149 0.0000 35021.6484 -53417.6389 306.8379 -88439.2873 -53233.1284 307.6182 -12056.1293 252.8532 455887.0846 -52.2455 -54.7588 SMD 3980500 -12.3239 -12.2127 -34.8476 0 0 146.127 PRESSURE: 3980500 -11988.6 -199.103 155.36 -199.103 -12364.9 -563.254 173.371 -575.784 -13720.6 GPRESSURE: 3980500 105.759 -12.2686 376.079 -56.9847 93.4527 -440.261 431.117 -292.95 -1691.71 PRESSAVG: 3980500 828.775 -118.804 162.275 -118.804 370.584 -21.6829 175.56 -29.517 -1072.84 GPRESSAVG: 3980500 829.533 -109.254 145.655 -121.627 363.793 -10.8884 189.175 -31.5415 -1072.08 ENERGY: 3980500 6461.1580 12165.7658 5039.9164 249.6437 -113526.0698 969.6509 3.8541 0.0000 35117.8296 -53518.2514 307.6806 -88636.0810 -53327.9435 307.4800 -12691.3497 -497.4984 456447.5781 42.1734 40.4140 SMD 3980600 -11.9463 -12.356 -34.6564 0 0 79.3456 PRESSURE: 3980600 -11341.7 -145.824 -76.2892 -145.824 -11844.2 -94.5215 -59.3588 -108.814 -13624.5 GPRESSURE: 3980600 839.49 -76.1302 222.782 -294.834 281.056 4.25758 240.019 -206.07 -1376.76 PRESSAVG: 3980600 795.419 -176.258 62.6961 -176.258 339.515 -108.816 80.6068 -124.387 -1153.79 GPRESSAVG: 3980600 795.487 -172.629 68.1682 -173.797 334.714 -110.583 71.5748 -119.041 -1152.93 ENERGY: 3980600 6349.0958 12239.6895 5077.0676 247.6407 -113821.7201 1316.5470 3.2968 0.0000 35044.1700 -53544.2128 307.0352 -88588.3828 -53352.4780 307.9721 -12270.1663 -85.4045 454382.8970 -6.2852 -7.5762 SMD 3980700 -11.8982 -12.9673 -33.8782 0 0 -191.34 PRESSURE: 3980700 -11390.4 -239.91 8.36678 -239.91 -11641.7 -116.99 13.8742 -132.334 -13711.2 GPRESSURE: 3980700 867.377 -197.925 77.6712 -185.969 651.345 -4.00927 161.317 -180.891 -1161.73 PRESSAVG: 3980700 752.384 -212.161 156.872 -212.161 483.327 119.148 168.791 103.868 -1292.15 GPRESSAVG: 3980700 756.736 -224.15 154 -206.038 487.569 116.013 167.899 93.2255 -1289.35 ENERGY: 3980700 6325.6436 12320.2511 5081.7489 247.1221 -113848.1814 1139.7316 2.1055 0.0000 35210.2006 -53521.3780 308.4899 -88731.5786 -53327.7269 308.3325 -12247.7949 118.9966 453263.1820 -18.8135 -15.0140 SMD 3980800 -11.7762 -12.9792 -33.779 0 0 -226.153 PRESSURE: 3980800 -11983.4 20.2197 207.096 20.2197 -11894.2 -103.763 215.439 -117.932 -13828.5 GPRESSURE: 3980800 507.85 174.94 209.11 -89.4501 329.355 155.712 172.234 36.4545 -1345.75 PRESSAVG: 3980800 706.302 -193.027 32.9125 -193.027 358.757 -30.5854 37.5991 -43.9199 -1039.42 GPRESSAVG: 3980800 708.577 -191.587 36.9159 -196.693 365.717 -34.9609 30.8946 -31.0827 -1046.59 ENERGY: 3980800 6413.2074 12199.3917 5095.0625 239.9740 -113787.9141 1166.0821 1.9706 0.0000 35176.2330 -53495.9928 308.1923 -88672.2258 -53316.7295 308.4518 -12568.7178 -169.5164 453627.3235 8.5452 9.2339 SMD 3980900 -11.8119 -12.8946 -34.1165 0 0 -109.246 PRESSURE: 3980900 -11978.6 -817.158 181.834 -817.158 -11564.7 -391.443 189.28 -406.072 -14051.2 GPRESSURE: 3980900 585.685 -561.023 93.6669 -512.293 364.851 -180.909 6.14371 -350.062 -1509.08 PRESSAVG: 3980900 674.612 -303.082 127.129 -303.082 480.394 -139.722 136.342 -152.461 -1128.63 GPRESSAVG: 3980900 668.898 -304.497 124.139 -306.001 474.04 -120.669 136.071 -156.251 -1121.49 ENERGY: 3980900 6365.0420 12252.7638 4997.9329 232.1998 -113980.6288 1392.0707 1.8414 0.0000 35303.1608 -53435.6175 309.3043 -88738.7783 -53245.8500 308.9699 -12531.4791 -186.1817 454553.4568 8.7909 7.1474 SMD 3981000 -11.8695 -12.7439 -34.5309 0 0 34.3444 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3981000 -11361.6 -402.986 50.1383 -402.986 -12042.3 -52.989 56.9626 -71.886 -13553.7 GPRESSURE: 3981000 886.013 -119.465 -96.1386 -135.666 529.004 -81.4267 215.604 -1.83896 -1108.78 PRESSAVG: 3981000 836.503 -279.013 120.014 -279.013 515.638 -100.093 129.462 -113.689 -1328.85 GPRESSAVG: 3981000 837.461 -275.76 124.094 -271.909 527.487 -110.611 131.58 -110.127 -1339.13 TIMING: 3981000 CPU: 5003.15, 0.023373/step Wall: 5003.15, 0.023373/step, 0.123358 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3981000 6384.5324 12264.6957 5133.9596 263.2366 -113821.9647 1246.1881 2.2090 0.0000 34995.0279 -53532.1155 306.6047 -88527.1434 -53340.8262 308.1558 -12319.2091 102.0780 454715.6213 7.7623 8.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3981000 WRITING COORDINATES TO DCD FILE AT STEP 3981000 WRITING COORDINATES TO RESTART FILE AT STEP 3981000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3981000 FINISHED WRITING RESTART VELOCITIES SMD 3981100 -11.9344 -12.5157 -34.6365 0 0 70.7119 PRESSURE: 3981100 -11146.2 -167.182 257.879 -167.182 -12110.9 -378.052 269.693 -396.455 -13773.7 GPRESSURE: 3981100 962.961 -41.997 309.589 -111.061 609.81 -16.2453 259.918 -268.402 -1465.77 PRESSAVG: 3981100 817.872 -240.172 13.1363 -240.172 331.036 -168.518 24.1739 -184.279 -1224.61 GPRESSAVG: 3981100 821.039 -243.075 19.1764 -243.726 319.041 -167.801 24.0607 -190.704 -1215.49 ENERGY: 3981100 6390.3112 12361.4528 5037.6224 222.9408 -113903.5444 1316.7620 3.4628 0.0000 34984.3358 -53586.6566 306.5110 -88570.9924 -53405.7278 307.8672 -12343.5653 35.6659 454842.1618 -25.2331 -25.1356 SMD 3981200 -11.7316 -12.193 -34.6656 0 0 80.4638 PRESSURE: 3981200 -11611.5 -84.9177 302.128 -84.9177 -12651.3 -47.8822 308.081 -59.3265 -13658.5 GPRESSURE: 3981200 620.081 -86.9263 164.163 -129.319 60.9035 -6.67382 153.267 -221.434 -1374.76 PRESSAVG: 3981200 827.905 -94.6295 81.1531 -94.6295 418.806 -68.4295 92.6485 -83.0282 -1176.45 GPRESSAVG: 3981200 829.643 -96.0944 71.3322 -104.056 412.066 -67.3947 88.4671 -82.3979 -1177.4 ENERGY: 3981200 6412.2408 12194.3648 5105.5866 260.9106 -113904.3768 1300.0589 2.4104 0.0000 35042.1398 -53586.6649 307.0174 -88628.8047 -53401.1157 308.3631 -12640.4129 -231.2580 454968.3216 23.4188 21.4351 SMD 3981300 -11.4083 -12.114 -34.7331 0 -0 103.549 PRESSURE: 3981300 -11622.7 -217.126 71.7918 -217.126 -11653.6 -360.196 73.2956 -366.772 -13295 GPRESSURE: 3981300 806.427 -93.642 121.466 -63.1853 603.506 -143.595 -16.7414 -179.966 -987.941 PRESSAVG: 3981300 796.489 -40.1826 90.4549 -40.1826 451.529 -77.3287 93.1287 -89.1382 -1191.63 GPRESSAVG: 3981300 794.425 -36.2462 98.9634 -36.7617 455.107 -81.4244 87.4528 -75.2428 -1198.09 ENERGY: 3981300 6426.0515 12247.5336 5114.4979 247.2766 -113875.6753 1251.5993 0.9827 0.0000 35012.1523 -53575.5813 306.7547 -88587.7336 -53392.2114 307.3760 -12190.4424 140.6640 455198.3841 18.7951 17.1486 SMD 3981400 -11.5013 -12.4582 -34.698 0 0 91.0076 PRESSURE: 3981400 -10541.4 -0.510276 -39.2583 -0.510276 -11595.2 -394.367 -32.1791 -408.676 -13247.5 GPRESSURE: 3981400 1487.85 65.679 -59.1846 64.3346 716.844 -348.735 -17.1882 -229.967 -1036.34 PRESSAVG: 3981400 785.795 -62.0481 -12.9011 -62.0481 396.846 38.3736 -8.75487 30.9635 -1180.84 GPRESSAVG: 3981400 788.703 -61.7248 -8.63436 -57.7268 398.087 42.5992 2.28671 17.3823 -1180.28 ENERGY: 3981400 6371.6967 12190.8996 5044.6345 234.5100 -113882.1970 1288.5984 1.5823 0.0000 35073.5879 -53676.6875 307.2930 -88750.2754 -53483.3418 307.1614 -11794.6897 389.4503 453947.9394 0.6010 2.1700 SMD 3981500 -11.3988 -12.8254 -34.7212 0 0 98.7451 PRESSURE: 3981500 -11104.2 -354.089 219.781 -354.089 -12043.4 -190.268 236.531 -201.196 -13160.3 GPRESSURE: 3981500 1077.64 -233.001 37.8273 -206.048 664.862 21.0701 -33.1559 -161.666 -1086.9 PRESSAVG: 3981500 921.75 -184.177 45.0724 -184.177 384.096 -18.5179 59.5199 -28.9843 -1247.78 GPRESSAVG: 3981500 921.758 -183.213 43.5893 -186.803 382.332 -21.9187 58.2277 -35.9106 -1245.46 ENERGY: 3981500 6331.9420 12172.8863 5133.8994 249.1032 -113982.3015 1243.3326 2.2392 0.0000 35136.7225 -53712.1763 307.8461 -88848.8988 -53524.8809 306.8410 -12102.6183 218.5350 454114.6945 19.3555 19.5430 SMD 3981600 -11.1539 -12.7832 -34.6865 0 0 86.3346 PRESSURE: 3981600 -11679.6 93.9757 425.684 93.9757 -12386.4 -207.023 444.159 -198.384 -13838.7 GPRESSURE: 3981600 243.458 -32.3985 417.348 65.3496 100.97 -141.744 368.972 -218.483 -1781.81 PRESSAVG: 3981600 913.014 -158.297 75.9033 -158.297 261.476 27.1256 90.8438 26.3016 -1165.85 GPRESSAVG: 3981600 907.885 -161.899 69.5455 -154.147 266.173 29.342 95.0573 24.2897 -1162.49 ENERGY: 3981600 6285.3683 12313.1260 5046.4298 252.5378 -113614.2857 1012.8706 3.0977 0.0000 34996.4507 -53704.4048 306.6171 -88700.8555 -53514.5072 307.6753 -12634.8893 -479.1277 454793.1115 2.8818 3.8545 SMD 3981700 -11.39 -12.6539 -34.4388 0 0 -0.0706085 PRESSURE: 3981700 -11610 15.8003 69.6635 15.8003 -11334.9 11.5533 81.7262 21.6788 -13009.6 GPRESSURE: 3981700 709.377 24.8034 261.111 -84.327 800.978 10.1105 24.8586 -76.3465 -1081.42 PRESSAVG: 3981700 686.928 -56.5354 110.869 -56.5354 381.65 -27.4153 128.799 -17.6563 -1095.51 GPRESSAVG: 3981700 690.633 -65.4875 120.277 -61.3067 384.263 -33.2674 116.509 0.650109 -1108.43 ENERGY: 3981700 6308.3775 12266.4948 5104.4464 239.1521 -113544.7756 1061.7148 1.8921 0.0000 34928.6365 -53634.0613 306.0230 -88562.6979 -53448.3109 306.7421 -11984.8409 142.9779 454883.8831 -8.9772 -11.1792 SMD 3981800 -11.6262 -12.7378 -34.3452 0 0 -32.9262 PRESSURE: 3981800 -12032.7 286.278 -76.442 286.278 -11913.6 520.764 -65.1394 522.239 -13569.4 GPRESSURE: 3981800 300.626 127.858 9.20653 5.29667 270.355 325.218 -1.25543 320.552 -1342.28 PRESSAVG: 3981800 668.272 -54.3717 -50.2614 -54.3717 455.948 75.2289 -39.0118 82.1195 -1066.49 GPRESSAVG: 3981800 668.327 -46.9162 -54.5419 -60.177 457.082 72.9542 -34.3625 67.9529 -1060.29 ENERGY: 3981800 6342.9567 12273.6968 5086.0970 242.4096 -113713.3418 1120.0486 1.5971 0.0000 35021.5489 -53624.9871 306.8370 -88646.5359 -53438.5061 308.1427 -12505.2314 -257.0994 454746.5578 19.2422 21.7075 SMD 3981900 -11.5004 -12.9478 -34.1643 0 0 -96.1228 PRESSURE: 3981900 -11331.9 -149.184 231.39 -149.184 -11847.9 427.254 241.467 423.105 -13212 GPRESSURE: 3981900 949.991 -58.8972 86.3836 -256.93 414.25 301.896 361.828 171.189 -1061.81 PRESSAVG: 3981900 608.731 -69.5642 59.4393 -69.5642 383.895 162.977 68.9553 161.178 -1030.47 GPRESSAVG: 3981900 609.196 -71.0852 66.5504 -62.7264 379.232 180.106 81.9042 163.588 -1036.36 ENERGY: 3981900 6427.2753 12092.8105 5055.3129 248.2977 -113628.8110 1240.2317 2.0990 0.0000 34904.2643 -53658.5196 305.8095 -88562.7839 -53475.6971 307.1608 -12130.6099 100.8092 454744.4367 -12.6148 -15.9758 SMD 3982000 -10.8993 -12.9665 -34.5081 0 0 22.9707 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3982000 -11485.7 209.441 124.008 209.441 -11634.2 413.231 131.478 409.377 -13534.7 GPRESSURE: 3982000 716.03 117.266 177.628 117.071 674.945 219.946 137.392 -95.6895 -1274.85 PRESSAVG: 3982000 725.925 -21.3143 39.8751 -21.3143 472.31 201.53 48.4494 195.729 -1170.94 GPRESSAVG: 3982000 721.903 -27.3944 30.0703 -26.5877 471.503 183.143 48.1542 188.338 -1160.58 TIMING: 3982000 CPU: 5026.52, 0.0233639/step Wall: 5026.52, 0.0233639/step, 0.116819 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3982000 6343.0472 12257.4020 5079.2861 247.4975 -113778.3325 1168.6587 1.8497 0.0000 35117.6138 -53562.9774 307.6787 -88680.5912 -53378.4846 307.4242 -12218.2090 38.7065 453817.6848 9.0985 10.9416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3982000 WRITING COORDINATES TO DCD FILE AT STEP 3982000 WRITING COORDINATES TO RESTART FILE AT STEP 3982000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3982000 FINISHED WRITING RESTART VELOCITIES SMD 3982100 -11.1273 -12.7946 -34.2363 0 0 -71.7964 PRESSURE: 3982100 -11000.8 -86.141 -133.658 -86.141 -11748.3 357.915 -127.308 362.114 -13424.1 GPRESSURE: 3982100 1335.63 163.55 67.9291 28.2266 803.882 219.363 -16.7808 -10.4184 -1027.75 PRESSAVG: 3982100 758.573 -96.8584 -3.74409 -96.8584 425.686 88.4606 2.63552 87.3523 -1186.53 GPRESSAVG: 3982100 764.872 -87.3657 2.21308 -102.863 438.428 94.7654 -25.8376 99.5936 -1187.93 ENERGY: 3982100 6256.3287 12177.0691 5077.7803 263.6145 -113984.7162 1364.0543 1.9413 0.0000 35304.2769 -53539.6512 309.3141 -88843.9281 -53348.5461 307.8647 -12057.7430 370.5877 453465.7945 -0.7582 5.1244 SMD 3982200 -11.0971 -12.6314 -34.1399 0 0 -105.658 PRESSURE: 3982200 -10548 -551.147 -154.295 -551.147 -11921.2 52.008 -154.676 62.2088 -12989.9 GPRESSURE: 3982200 1148.65 -373.106 -68.64 -126.65 615.404 5.17272 166.572 104.795 -853.777 PRESSAVG: 3982200 890.29 -153.633 -68.8224 -153.633 303.178 26.9125 -67.9275 36.0622 -1187.55 GPRESSAVG: 3982200 886.096 -149.128 -68.9316 -137.671 293.544 31.7297 -50.7388 29.8166 -1187.56 ENERGY: 3982200 6322.4367 12398.3638 5117.6506 238.1894 -113727.7051 1258.6857 1.8916 0.0000 34925.1129 -53465.3745 305.9921 -88390.4874 -53284.1138 308.2580 -11819.7059 303.4258 454774.4782 1.9744 -2.6394 SMD 3982300 -10.77 -12.5715 -34.1559 0 0 -100.427 PRESSURE: 3982300 -11299.5 -157.944 46.6395 -157.944 -12743.1 11.5871 51.3307 20.8062 -13457.5 GPRESSURE: 3982300 617.604 -102.512 251.227 -213.838 -104.753 120.288 94.525 -44.4958 -1304 PRESSAVG: 3982300 910.054 -76.8119 85.663 -76.8119 106.415 172.585 89.5549 184.14 -1032.94 GPRESSAVG: 3982300 913.241 -80.7505 85.9354 -84.0243 112.548 159.163 90.0975 194.215 -1040.3 ENERGY: 3982300 6369.1352 12204.8123 5057.7345 242.4106 -113551.7989 1216.9916 1.8131 0.0000 34946.6966 -53512.2050 306.1812 -88458.9017 -53331.8418 307.2851 -12500.0476 -263.7160 454795.0614 -5.4910 -4.8364 SMD 3982400 -11.007 -12.5961 -34.1804 0 0 -92.2518 PRESSURE: 3982400 -10985.8 -112.124 -405.997 -112.124 -11859.3 320.68 -401.342 319.807 -12962.9 GPRESSURE: 3982400 992.139 -10.8989 -108.07 -2.76884 628.052 287.147 -215.714 210.902 -736.308 PRESSAVG: 3982400 934.91 -119.05 67.1194 -119.05 218.52 116.093 71.9288 120.489 -1188.86 GPRESSAVG: 3982400 930.668 -133.806 60.8834 -123.553 223.845 119.513 58.1046 115.069 -1182.46 ENERGY: 3982400 6423.2302 12266.3328 5021.5559 256.4083 -113986.4013 1410.3856 1.5251 0.0000 35035.8008 -53571.1625 306.9619 -88606.9633 -53381.6815 307.2428 -11936.0218 294.6278 453970.9371 -11.8099 -9.3140 SMD 3982500 -11.1695 -12.3808 -34.6791 0 0 80.6337 PRESSURE: 3982500 -11753.2 -167.424 27.7298 -167.424 -12549.5 72.7239 30.6871 65.0485 -13304.6 GPRESSURE: 3982500 528.105 -231.888 139.454 -39.5411 -22.9839 69.6224 30.0429 -50.4263 -1230.12 PRESSAVG: 3982500 915.284 -127.084 67.2991 -127.084 233.891 90.1057 72.8558 88.4986 -1056.35 GPRESSAVG: 3982500 923.698 -113.698 62.1153 -119.23 224.508 92.7849 89.4944 94.3117 -1060.93 ENERGY: 3982500 6403.0078 12188.1546 5033.7029 250.1353 -113392.7580 995.9907 0.6472 0.0000 34949.4182 -53571.7013 306.2051 -88521.1195 -53388.7383 307.9459 -12535.7541 -241.6648 454517.6780 30.9403 29.0929 SMD 3982600 -11.2072 -12.2646 -34.7492 0 0 104.618 PRESSURE: 3982600 -11565.8 -110.53 381.117 -110.53 -12601 -237.87 390.772 -247.515 -13454.4 GPRESSURE: 3982600 653.734 -206.687 221.228 -188.69 -39.6713 -176.821 129.235 -19.9331 -1133.7 PRESSAVG: 3982600 763.867 -132.212 143.824 -132.212 216.875 25.6512 150.734 16.8734 -1047.22 GPRESSAVG: 3982600 757.892 -128.499 146.784 -126.619 221.842 33.1703 150.57 20.6188 -1049.41 ENERGY: 3982600 6438.9141 12209.9170 5038.6008 247.3463 -113705.5985 1167.7230 1.0909 0.0000 34967.8738 -53634.1324 306.3668 -88602.0063 -53446.6064 307.3186 -12540.3923 -173.2140 454395.8999 -22.1593 -23.2261 SMD 3982700 -11.6653 -12.8006 -34.5003 0 0 17.8202 PRESSURE: 3982700 -11698.4 -13.8036 216.418 -13.8036 -11890.2 231.326 231.873 224.063 -13704.6 GPRESSURE: 3982700 743.995 32.6538 189.755 -59.3531 314.805 177.097 19.9283 -120.257 -1354.07 PRESSAVG: 3982700 765.672 -104.452 -11.6718 -104.452 316.457 147.586 1.08827 141.339 -1058.71 GPRESSAVG: 3982700 772.824 -108.337 -14.354 -104.106 316.638 144.154 -2.30744 133.11 -1063.55 ENERGY: 3982700 6279.2838 12307.2733 5040.8696 252.7678 -113364.9463 932.4603 1.6548 0.0000 34993.7517 -53556.8849 306.5935 -88550.6366 -53364.4563 307.4498 -12431.0696 -98.4241 455736.5057 7.8062 8.6362 SMD 3982800 -12.0491 -12.9919 -34.3697 0 0 -27.9008 PRESSURE: 3982800 -11248.6 5.28084 550.811 5.28084 -11496.6 611.623 564.76 609.618 -12686.3 GPRESSURE: 3982800 1181.92 2.21473 258.241 186.763 840.292 350.689 380.87 389.644 -693.556 PRESSAVG: 3982800 729.666 -75.7187 168.41 -75.7187 386.487 119.875 186.007 114.663 -1160.55 GPRESSAVG: 3982800 722.221 -74.0409 166.717 -82.4433 377.617 120.401 188.363 113.976 -1153.91 ENERGY: 3982800 6353.0571 12172.9778 5038.9279 228.7017 -113879.7282 1382.9788 2.2635 0.0000 35061.0203 -53639.8011 307.1829 -88700.8214 -53463.4143 307.7542 -11810.4935 442.8850 454035.2306 -14.8003 -18.0232 SMD 3982900 -11.8286 -13.1934 -34.6387 0 0 65.2195 PRESSURE: 3982900 -11457.9 -77.3709 311.921 -77.3709 -11665.3 351.859 319.444 351.225 -13288.8 GPRESSURE: 3982900 726.351 -117.229 312.726 -42.1411 617.639 29.2422 150.172 237.099 -1398.16 PRESSAVG: 3982900 736.842 -97.8823 122.294 -97.8823 322.777 116.6 130.758 115.18 -1121.88 GPRESSAVG: 3982900 741.016 -104.671 123.267 -100.442 321.94 115.027 127.778 111.219 -1121.56 ENERGY: 3982900 6397.3952 12158.0210 5055.4002 227.9210 -113639.0120 1134.5599 1.6705 0.0000 34995.2965 -53668.7479 306.6070 -88664.0443 -53487.3031 307.7972 -12137.3087 -18.0573 453764.3518 -20.7533 -19.5344 SMD 3983000 -11.8509 -12.8709 -34.5564 0 0 36.2733 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3983000 -11718.5 54.1098 -92.2951 54.1098 -12215.7 200.704 -84.5502 201.757 -13398.3 GPRESSURE: 3983000 679.266 -43.3642 -162.685 137.631 33.3505 139.376 -274.035 -79.1479 -1290.41 PRESSAVG: 3983000 808.127 -77.0369 63.6919 -77.0369 487.337 97.9677 69.7615 98.1 -1167.41 GPRESSAVG: 3983000 806.586 -75.3523 66.9576 -76.5848 491.256 99.4791 82.6043 95.8555 -1167.03 TIMING: 3983000 CPU: 5049.94, 0.0234246/step Wall: 5049.94, 0.0234246/step, 0.110616 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3983000 6332.2107 12105.5296 5033.7548 230.5661 -113604.2071 1018.3839 2.5762 0.0000 35134.1688 -53747.0170 307.8237 -88881.1858 -53555.8400 307.4318 -12444.1795 -192.5972 454019.2709 42.6861 43.6036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3983000 WRITING COORDINATES TO DCD FILE AT STEP 3983000 WRITING COORDINATES TO RESTART FILE AT STEP 3983000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3983000 FINISHED WRITING RESTART VELOCITIES SMD 3983100 -12.0664 -13.1716 -34.3935 0 0 -20.6691 PRESSURE: 3983100 -12187.2 -234.326 -75.2293 -234.326 -11952.9 310.565 -68.5003 322.43 -13220 GPRESSURE: 3983100 337.484 -136.594 76.2491 -66.9741 371.835 254.713 -89.5292 90.3986 -1150.62 PRESSAVG: 3983100 684.611 -87.1343 115.437 -87.1343 405.163 185.395 119.927 191.889 -1116.49 GPRESSAVG: 3983100 685.229 -72.8174 124.325 -79.6725 406.561 183.243 113.839 193.93 -1108.14 ENERGY: 3983100 6342.7543 12118.6911 5057.3021 220.1627 -113770.2292 1147.1761 3.2266 0.0000 35043.7244 -53837.1919 307.0313 -88880.9163 -53642.9535 307.0466 -12453.3667 -147.0988 453504.0742 -8.9045 -5.4504 SMD 3983200 -12.1988 -13.1931 -33.8307 0 0 -216.525 PRESSURE: 3983200 -11827 -232.336 -183.932 -232.336 -12694.5 124.962 -172.322 131.486 -12770.2 GPRESSURE: 3983200 531.325 -215.467 103.025 -196.468 -355.829 56.4544 58.5952 -18.7853 -1003.61 PRESSAVG: 3983200 721.924 -117.207 166.396 -117.207 346.481 134.437 177.156 143.251 -1027.02 GPRESSAVG: 3983200 722.5 -127.587 161.583 -123.97 348.033 134.388 161.522 140.015 -1032.41 ENERGY: 3983200 6320.1959 12341.8513 5037.3517 221.6759 -113481.5471 865.7927 2.9012 0.0000 34952.8845 -53738.8940 306.2354 -88691.7784 -53549.7739 306.7744 -12430.5390 -276.0370 454853.5620 13.7935 12.7071 SMD 3983300 -12.3944 -13.3169 -33.9968 0 0 -159.193 PRESSURE: 3983300 -11530.9 -507.612 360.711 -507.612 -11716.7 100.376 375.668 99.0749 -12958.5 GPRESSURE: 3983300 1124.99 -284.048 468.848 -96.0979 845.377 21.4239 386.282 51.7797 -806.088 PRESSAVG: 3983300 632.816 -104.962 144.963 -104.962 341.542 96.1945 158.005 101.374 -1033.1 GPRESSAVG: 3983300 640.629 -101.069 140.091 -100.756 346.454 102.813 170.89 102.841 -1037.31 ENERGY: 3983300 6337.6848 12158.8515 5040.8175 234.6479 -113796.2118 1389.0597 2.3712 0.0000 34952.2998 -53680.4794 306.2303 -88632.7791 -53499.7544 307.4129 -12068.7215 388.0942 453411.2065 -19.5802 -16.7408 SMD 3983400 -12.7723 -13.302 -34.224 0 0 -80.5852 PRESSURE: 3983400 -11112.2 -222.45 583.034 -222.45 -11863.1 603.129 594.975 600.422 -13585.9 GPRESSURE: 3983400 1083.78 -81.1239 358.274 -210.377 517.544 359.574 451.554 370.049 -1231.68 PRESSAVG: 3983400 921.496 -172.45 139.772 -172.45 372.572 135.413 152.391 130.019 -1317.63 GPRESSAVG: 3983400 907.411 -166.757 135.887 -177.052 362.164 123.635 142.932 143.095 -1315.69 ENERGY: 3983400 6384.5890 12130.9465 4989.1528 265.1788 -113672.6960 1134.8120 1.3502 0.0000 35033.0578 -53733.6089 306.9379 -88766.6667 -53546.5489 307.2100 -12187.0369 123.2139 453751.8571 -7.8555 -15.3719 SMD 3983500 -13.2933 -13.1443 -34.6344 0 0 61.6161 PRESSURE: 3983500 -11640.3 -455.347 200.775 -455.347 -12121.5 674.947 208.025 673.445 -13389.2 GPRESSURE: 3983500 528.946 58.3637 103.241 -190.891 285.608 242.809 183.043 215.703 -1225.23 PRESSAVG: 3983500 808.336 -99.2804 54.685 -99.2804 359.462 273.299 64.744 270.463 -1120.78 GPRESSAVG: 3983500 807.447 -104.407 59.8882 -103.346 356.853 275.508 56.0501 257.236 -1123.04 ENERGY: 3983500 6396.2644 12172.1611 5029.0132 238.3931 -113642.0484 1137.2919 1.4091 0.0000 34921.5557 -53745.9599 305.9610 -88667.5156 -53562.2900 306.8362 -12383.6804 -136.8929 455431.2086 15.6737 13.7529 SMD 3983600 -13.0508 -13.3556 -34.663 0 0 71.2052 PRESSURE: 3983600 -11625.3 -46.6075 574.271 -46.6075 -11874.8 217.89 584.724 219.993 -13202.6 GPRESSURE: 3983600 546.531 -18.8133 413.624 138.7 284.665 206.702 396.093 141.336 -1247.31 PRESSAVG: 3983600 728.306 -229.412 111.828 -229.412 376.295 125.015 119.347 125.388 -1098.54 GPRESSAVG: 3983600 732.649 -239.532 106.835 -230.303 382.594 130.48 125.771 127.743 -1095.77 ENERGY: 3983600 6326.1917 12298.7150 5049.8451 249.8102 -113959.6451 1277.3729 1.9421 0.0000 35000.3487 -53755.4193 306.6513 -88755.7680 -53572.3436 307.4572 -12234.2426 -138.7038 455556.4047 2.0213 6.4917 SMD 3983700 -12.5983 -13.3863 -34.6859 0 0 78.8131 PRESSURE: 3983700 -11155.4 -196.019 -17.8261 -196.019 -11736.4 351.213 -0.551614 350.79 -13015.1 GPRESSURE: 3983700 889.703 -195.37 -53.0258 -210.367 527.305 139.701 -87.2579 188.463 -754.336 PRESSAVG: 3983700 726.447 -243.016 209.179 -243.016 341.962 189.666 225.32 191.775 -1114.79 GPRESSAVG: 3983700 720.732 -239.016 220.342 -236.562 347.022 178.444 225.124 192.842 -1107.36 ENERGY: 3983700 6317.1801 12193.1691 4978.1584 260.4383 -114016.1496 1449.0345 1.5498 0.0000 35100.9005 -53715.7188 307.5323 -88816.6193 -53530.9957 307.4334 -11968.9477 220.8907 454341.7927 -15.4614 -13.2008 SMD 3983800 -12.2237 -12.921 -34.6633 0 0 70.6309 PRESSURE: 3983800 -11465.5 -376.368 316.201 -376.368 -12356.3 269.166 329.351 277.928 -13344.7 GPRESSURE: 3983800 584.339 -291.644 203.169 -158.42 250.732 180.732 299.644 200.615 -1102.6 PRESSAVG: 3983800 822.743 -148.092 56.9615 -148.092 275.717 152.207 73.8653 156.444 -1008.17 GPRESSAVG: 3983800 826.521 -143.226 52.3852 -151.654 277.664 158.222 79.5972 158.008 -1006.34 ENERGY: 3983800 6296.8480 12089.8863 5044.4010 239.7944 -113680.5814 1245.2565 1.4859 0.0000 35131.7487 -53631.1605 307.8025 -88762.9093 -53438.9003 307.4818 -12388.8101 -89.1767 454694.5909 30.0979 32.6159 SMD 3983900 -12.4134 -12.567 -34.6419 0 0 62.8393 PRESSURE: 3983900 -11063.9 -319.495 81.4714 -319.495 -12309.3 316.351 88.5344 320.061 -13110.5 GPRESSURE: 3983900 937.781 -164.394 141.499 -157.313 259.802 279.025 145.951 375.123 -822.343 PRESSAVG: 3983900 758.4 -67.523 188.385 -67.523 323.498 192.482 196.274 199.802 -1053.85 GPRESSAVG: 3983900 759.371 -80.9329 196.15 -49.9915 318.926 198.182 190.335 193.401 -1062.03 ENERGY: 3983900 6391.3672 12219.3936 5051.5745 243.8393 -113659.8763 1157.1583 1.5349 0.0000 34942.7112 -53652.2973 306.1463 -88595.0085 -53467.8270 306.6356 -12161.2285 125.0798 454404.8589 9.3484 5.4228 SMD 3984000 -12.9982 -13.033 -34.4171 0 0 -15.6138 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3984000 -11259.7 -198.016 -79.1628 -198.016 -12209 18.6928 -67.3914 12.0342 -13365.3 GPRESSURE: 3984000 793.345 151.719 17.6633 62.1802 332.091 -88.7807 265.342 266.629 -1058.59 PRESSAVG: 3984000 734.707 -115.136 93.6653 -115.136 362.157 75.8996 103.743 73.094 -1077.58 GPRESSAVG: 3984000 732.243 -101.822 89.2044 -130.916 360.356 75.3982 119.673 76.4707 -1081.56 TIMING: 3984000 CPU: 5073.41, 0.0234698/step Wall: 5073.41, 0.0234698/step, 0.10431 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3984000 6381.3059 12225.0989 5063.6451 257.1388 -113809.4732 1306.9604 2.2603 0.0000 34830.2188 -53742.8450 305.1607 -88573.0638 -53557.0938 307.4014 -12277.9804 22.2825 453975.8686 6.4287 3.6786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3984000 WRITING COORDINATES TO DCD FILE AT STEP 3984000 WRITING COORDINATES TO RESTART FILE AT STEP 3984000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3984000 FINISHED WRITING RESTART VELOCITIES SMD 3984100 -12.8026 -12.6224 -34.5712 0 0 37.593 PRESSURE: 3984100 -11006.4 -50.474 97.4737 -50.474 -12218.6 -42.5339 104.808 -50.9199 -13649.2 GPRESSURE: 3984100 1024.48 22.8754 168.483 -9.94955 215.614 -107.005 196.834 -37.9537 -1168.64 PRESSAVG: 3984100 713.485 -43.1943 119.066 -43.1943 243.473 108.165 126.983 101.864 -1078.12 GPRESSAVG: 3984100 714.45 -41.7467 117.104 -49.5504 238.78 96.8283 132.845 109.759 -1070.04 ENERGY: 3984100 6281.0964 12236.2756 5031.9546 238.8064 -113705.1294 1200.4798 2.1381 0.0000 34927.3328 -53787.0456 306.0116 -88714.3784 -53599.6953 306.8131 -12291.4189 23.8175 453710.4506 -40.3873 -38.9358 SMD 3984200 -12.4329 -12.8281 -34.4644 0 0 0.149679 PRESSURE: 3984200 -11808.5 497.303 54.6191 497.303 -12346.7 -4.78786 59.4752 1.85899 -13603.4 GPRESSURE: 3984200 553.139 158.213 154.691 197.874 346.716 117.449 127.958 -107.502 -1238.12 PRESSAVG: 3984200 842.347 -61.6899 80.0663 -61.6899 241.402 -53.005 85.7276 -57.6184 -1010.89 GPRESSAVG: 3984200 843.586 -67.8893 85.5905 -53.8349 245.732 -41.9932 65.6323 -65.6862 -1017.71 ENERGY: 3984200 6336.4536 12282.2894 4953.8122 240.9740 -113935.5500 1244.0152 1.9081 0.0000 35036.3807 -53839.7168 306.9670 -88876.0976 -53649.7892 307.2659 -12586.2131 -112.7548 453651.1082 24.2851 23.8693 LDB: ============= START OF LOAD BALANCING ============== 5086.36 LDB: ============== END OF LOAD BALANCING =============== 5086.36 SMD 3984300 -11.9888 -12.4154 -34.4016 0 0 -22.0365 PRESSURE: 3984300 -11697.3 -445.409 136.245 -445.409 -12501.5 -114.423 147.472 -102.603 -13424.1 GPRESSURE: 3984300 822.27 -113.348 89.6173 -298.389 118.169 -137.122 284.13 -73.3564 -939.058 PRESSAVG: 3984300 810.42 -5.74888 94.4888 -5.74888 309.018 -73.1595 102.733 -61.5817 -1042.13 GPRESSAVG: 3984300 808.352 1.97583 88.9574 -9.30056 300.992 -71.8613 111.669 -61.5273 -1037.61 ENERGY: 3984300 6298.9955 12325.7078 4974.5082 257.2540 -113919.8359 1190.4982 2.8847 0.0000 34998.7312 -53871.2565 306.6371 -88869.9877 -53680.0084 307.2215 -12540.9554 0.4605 453114.9634 25.7686 23.9130 LDB: ============= START OF LOAD BALANCING ============== 5088.68 LDB: TIME 5088.68 LOAD: AVG 1.63243 MAX 1.68114 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34401 LDB: TIME 5088.69 LOAD: AVG 1.63243 MAX 1.68114 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34401 LDB: ============== END OF LOAD BALANCING =============== 5088.69 SMD 3984400 -12.1283 -12.6229 -34.3543 0 0 -38.7887 PRESSURE: 3984400 -11434.3 -466.646 208.382 -466.646 -11852.4 128.655 225.135 131.07 -12998.2 GPRESSURE: 3984400 959.836 -266.601 93.6407 -149.756 834.204 69.8666 168.416 52.3692 -680.837 PRESSAVG: 3984400 752.235 -36.0924 190.185 -36.0924 249.609 -121.51 205.023 -112.167 -1048.52 GPRESSAVG: 3984400 753.976 -36.6886 188.246 -30.736 256.437 -124.923 213.583 -116.266 -1049.12 ENERGY: 3984400 6346.0129 12306.9236 5017.3110 240.6446 -113972.0323 1322.7772 2.1673 0.0000 34878.9341 -53857.2615 305.5875 -88736.1956 -53668.5698 307.0068 -12094.9674 371.0677 452499.0093 -15.5594 -12.9037 SMD 3984500 -12.2945 -12.9177 -34.4765 0 0 3.30183 PRESSURE: 3984500 -10995.9 -74.8544 341.217 -74.8544 -12106.1 -189.658 358.702 -182.303 -13667.9 GPRESSURE: 3984500 1194.14 -194.349 278.284 -81.931 316.546 -157.034 246.317 -46.5117 -941.538 PRESSAVG: 3984500 822.724 -39.6783 106.331 -39.6783 332.969 -24.723 122.626 -22.1738 -1078.07 GPRESSAVG: 3984500 824.842 -43.0715 103.328 -47.3602 336.407 -27.7659 105.024 -21.3522 -1081.77 ENERGY: 3984500 6380.0092 12227.6506 5012.0054 255.6355 -114140.7983 1419.4183 2.8451 0.0000 34996.3068 -53846.9275 306.6159 -88843.2343 -53670.2025 307.0320 -12256.6166 189.7176 452837.5725 25.8751 26.4918 SMD 3984600 -12.5266 -12.9969 -34.664 0 0 68.0926 PRESSURE: 3984600 -11454 -49.4676 505.338 -49.4676 -12347.4 -55.1227 519.257 -37.9046 -13615.1 GPRESSURE: 3984600 851.583 -85.2788 406.68 -59.8862 180.992 73.7578 387.625 200.232 -1300.64 PRESSAVG: 3984600 935.153 -71.1687 38.3827 -71.1687 360.967 -99.7466 53.5239 -85.0955 -1256.43 GPRESSAVG: 3984600 924.717 -71.9935 40.0725 -68.1088 353.951 -97.083 51.9685 -78.1719 -1251.69 ENERGY: 3984600 6396.7236 12233.1046 5041.3844 258.0179 -113817.8019 1068.1381 4.6987 0.0000 35113.7353 -53701.9994 307.6447 -88815.7347 -53511.8849 307.6271 -12472.1492 -89.3564 453085.4597 13.2303 8.9921 SMD 3984700 -13.1349 -13.0868 -34.6587 0 0 65.9063 PRESSURE: 3984700 -11513.4 134.156 454.147 134.156 -11839.5 -258.357 472.98 -245.084 -13368.8 GPRESSURE: 3984700 720.963 91.2596 357.047 -0.662489 491.775 -163.444 515.836 -118.474 -1292.31 PRESSAVG: 3984700 847.054 55.0552 141.188 55.0552 389.955 -110.189 158.053 -94.2305 -1155.66 GPRESSAVG: 3984700 858.128 52.2349 136.905 55.0817 391.044 -93.9504 169.285 -104.381 -1163.41 ENERGY: 3984700 6393.9152 12184.3919 4998.1550 246.8675 -113958.3064 1345.2402 4.7194 0.0000 35032.7412 -53752.2759 306.9351 -88785.0171 -53567.3819 307.8616 -12240.5548 -26.5242 453419.6715 27.1168 28.5867 SMD 3984800 -13.6058 -13.0081 -34.0675 0 0 -139.815 PRESSURE: 3984800 -10878.9 -4.12626 -43.303 -4.12626 -11509.1 192.535 -22.8167 204.072 -12932.5 GPRESSURE: 3984800 1094.71 -108.354 136.696 -89.0918 702.329 333.659 -5.84133 320.314 -777.164 PRESSAVG: 3984800 872.593 -22.2304 84.4652 -22.2304 376.237 108.566 103.43 117.794 -1176.16 GPRESSAVG: 3984800 867.883 -29.9622 94.4259 -19.0553 376.15 91.9657 99.0482 131.052 -1179.06 ENERGY: 3984800 6291.9731 12269.6164 4950.0075 238.1195 -113947.8230 1472.4644 2.8230 0.0000 34858.1409 -53864.6781 305.4054 -88722.8190 -53675.5364 307.5480 -11773.4997 339.9590 453008.3232 24.2229 21.6561 SMD 3984900 -13.973 -12.9345 -33.8577 0 0 -213.059 PRESSURE: 3984900 -10921.8 296.258 -72.8009 296.258 -11959.4 365.161 -53.4435 372.867 -12941.7 GPRESSURE: 3984900 1215.82 -154.066 -73.86 -3.76263 627.553 93.0173 74.5663 212.272 -519.077 PRESSAVG: 3984900 774.791 36.9871 -35.8847 36.9871 308.851 133.73 -14.3258 144.761 -1162.78 GPRESSAVG: 3984900 767.836 44.4718 -32.4107 29.609 313.42 135.608 -20.2351 135.919 -1150.46 ENERGY: 3984900 6329.8086 12219.5252 5023.7211 259.5187 -114198.7558 1516.1410 2.5761 0.0000 35067.7044 -53779.7608 307.2414 -88847.4652 -53593.3784 307.1239 -11940.9952 441.4317 453359.1520 -26.3788 -23.0669 SMD 3985000 -13.5524 -13.3356 -34.2663 0 0 -71.4519 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3985000 -11286.7 451.645 233.518 451.645 -12880.5 245.718 253.184 252.683 -13811.9 GPRESSURE: 3985000 560.85 194.332 96.3293 94.8394 -181.205 187.183 259.451 35.7702 -1521.39 PRESSAVG: 3985000 928.124 27.0354 162.618 27.0354 289.246 114.148 180.717 120.211 -1145.51 GPRESSAVG: 3985000 930.17 28.5024 157.043 30.4446 286.039 113.717 187.866 110.738 -1146.76 TIMING: 3985000 CPU: 5096.91, 0.0235032/step Wall: 5096.91, 0.0235032/step, 0.0979299 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3985000 6408.8327 12295.4118 4988.4193 253.8331 -113730.3058 1003.5304 3.6658 0.0000 35043.2648 -53733.3479 307.0273 -88776.6127 -53546.5452 308.0228 -12659.7094 -380.5832 454969.2682 23.9544 23.1502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3985000 WRITING COORDINATES TO DCD FILE AT STEP 3985000 WRITING COORDINATES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART VELOCITIES SMD 3985100 -13.0549 -13.3331 -34.7224 0 0 86.6372 PRESSURE: 3985100 -12038.8 164.948 10.9585 164.948 -12099.6 84.4685 32.4121 89.0731 -13528.5 GPRESSURE: 3985100 111.716 147.062 22.0265 166.389 119.999 271.167 85.0353 113.322 -1472.78 PRESSAVG: 3985100 969.793 57.1562 208.711 57.1562 286.695 121.754 228.77 126.24 -1253.29 GPRESSAVG: 3985100 987.013 53.3986 208.696 55.1303 276.58 120.428 220.292 138.015 -1256.36 ENERGY: 3985100 6426.8727 12241.2448 4951.3815 251.9771 -113862.1304 1280.3735 4.6789 0.0000 34961.5053 -53744.0966 306.3110 -88705.6019 -53562.2517 307.8715 -12555.6570 -413.6873 454838.0732 1.0651 2.4112 SMD 3985200 -12.8534 -13.0488 -34.6173 0 0 49.7901 PRESSURE: 3985200 -11152.5 424.615 -194.495 424.615 -11993.2 55.0855 -164.603 61.167 -13426.7 GPRESSURE: 3985200 1041.61 156.428 -86.7675 297.633 320.236 59.789 28.7368 13.7516 -1185.97 PRESSAVG: 3985200 826.038 13.7885 93.9438 13.7885 324.431 65.6938 119.867 71.8191 -1146.55 GPRESSAVG: 3985200 815.733 20.5269 92.9572 13.2248 336.9 67.842 128.759 66.2315 -1145.96 ENERGY: 3985200 6308.6366 12329.6982 4967.3971 251.9287 -113868.5669 1340.2928 7.8157 0.0000 34921.7543 -53741.0436 305.9627 -88662.7979 -53555.8596 307.3624 -12190.7821 58.6252 454174.4085 1.3051 2.2245 SMD 3985300 -13.1389 -12.9303 -34.2819 0 0 -67.0692 PRESSURE: 3985300 -11069.9 161.586 333.655 161.586 -11754.1 342.805 366.298 356.595 -13828 GPRESSURE: 3985300 1123.49 -59.499 316.297 11.1746 417.268 294.278 458.486 293.694 -1421.65 PRESSAVG: 3985300 911.463 36.5478 142.605 36.5478 325.823 92.7231 173.797 101.819 -1284.96 GPRESSAVG: 3985300 917.206 37.2254 137.14 41.072 325.131 87.8071 176.749 104.502 -1286.48 ENERGY: 3985300 6331.9714 12124.2251 4965.1228 259.0514 -113793.5543 1194.1578 8.2164 0.0000 35326.8126 -53583.9969 309.5116 -88910.8095 -53403.0034 308.1442 -12217.3275 39.7017 454391.8024 -15.8927 -14.7156 SMD 3985400 -12.9334 -12.9075 -34.3023 0 0 -60.3563 PRESSURE: 3985400 -11227 264.046 158.052 264.046 -11078.7 99.2667 180.194 115.588 -13581.3 GPRESSURE: 3985400 846.047 224.822 301.801 79.5053 937.077 18.4243 485.256 -91.7282 -1352.46 PRESSAVG: 3985400 885.955 19.2655 255.604 19.2655 420.659 71.0491 283.607 87.6628 -1327.95 GPRESSAVG: 3985400 880.32 8.5434 258.356 20.1022 416.982 83.105 278.918 83.6736 -1324.31 ENERGY: 3985400 6297.9158 12241.8183 4935.6213 248.6392 -113703.4613 1286.1573 3.7599 0.0000 35095.3086 -53594.2409 307.4833 -88689.5495 -53403.6492 307.5474 -11962.3479 143.5533 453799.2430 -7.1131 -9.0033 SMD 3985500 -13.0109 -12.6662 -34.2464 0 0 -80.1223 PRESSURE: 3985500 -11337.1 -23.6617 537.11 -23.6617 -11498 229.634 553.669 244.044 -12991.6 GPRESSURE: 3985500 1098.59 -85.4935 510.003 -127.892 1130.33 206.322 613.803 213.722 -696.395 PRESSAVG: 3985500 804.694 -2.04417 254.082 -2.04417 335.826 60.7865 273.695 77.8114 -1158.59 GPRESSAVG: 3985500 804.901 12.1324 251.753 -13.5353 340.884 53.7142 269.398 79.0267 -1158.67 ENERGY: 3985500 6351.1448 12220.6924 4970.2788 261.3769 -113904.1196 1341.2701 2.1229 0.0000 35211.8864 -53545.3473 308.5046 -88757.2337 -53362.4625 308.0162 -11942.2253 510.8421 453365.0308 -6.0230 -4.2958 SMD 3985600 -13.2073 -12.4877 -34.3421 0 0 -47.2068 PRESSURE: 3985600 -11435 -124.378 334.321 -124.378 -12220 94.2226 354.828 102.826 -13766.5 GPRESSURE: 3985600 634.752 -231.641 98.9286 -51.5674 471.022 -58.7593 328.342 39.7133 -1379.17 PRESSAVG: 3985600 734.811 -60.3065 171.816 -60.3065 389.367 7.55031 190.691 18.3263 -1184.65 GPRESSAVG: 3985600 742.24 -61.8084 178.81 -57.8852 380.442 10.7669 188.357 21.4454 -1195.78 ENERGY: 3985600 6318.7899 12251.8205 5029.1927 280.2026 -113706.7901 1165.0729 3.1845 0.0000 35153.9791 -53504.5479 307.9973 -88658.5270 -53321.0631 308.9540 -12473.8363 -91.1328 454736.1405 -20.1582 -24.3651 SMD 3985700 -13.6952 -12.5302 -34.4502 0 0 -9.9999 PRESSURE: 3985700 -10764.5 -4.23563 295.772 -4.23563 -11727.3 -30.3619 311.308 -25.3562 -13087.8 GPRESSURE: 3985700 1277.07 3.67375 -6.19097 52.2295 523.625 -169.156 242.553 27.4392 -909.98 PRESSAVG: 3985700 887.151 -70.2807 118.009 -70.2807 405.531 150.822 138.308 156.559 -1196.35 GPRESSAVG: 3985700 873.037 -68.1909 112.084 -63.3143 405.601 154.445 146.298 155.286 -1186.9 ENERGY: 3985700 6310.1169 12205.3695 4985.2615 265.5283 -113772.7936 1257.8862 3.0307 0.0000 35274.1109 -53471.4896 309.0498 -88745.6005 -53281.8603 308.1666 -11859.8875 296.9050 454340.7586 32.1094 30.5797 SMD 3985800 -13.5813 -12.934 -34.3248 0 0 -53.9193 PRESSURE: 3985800 -11143.7 -186.543 652.448 -186.543 -12270.3 -82.2691 668.055 -67.2823 -13300.7 GPRESSURE: 3985800 590.242 -116.81 510.512 -222.228 219.938 105.804 358.639 -99.3752 -1269.83 PRESSAVG: 3985800 625.563 -258.43 127.343 -258.43 421.92 105.198 144.401 115.734 -1121.61 GPRESSAVG: 3985800 635.001 -255.011 125.601 -252.509 418.592 104.921 130.761 114.285 -1112.28 ENERGY: 3985800 6296.4996 12226.4165 5051.9311 256.5188 -113560.3050 999.9023 3.0878 0.0000 35255.2812 -53470.6677 308.8848 -88725.9489 -53284.1655 308.7820 -12238.2590 -153.2170 453379.5358 -24.7090 -19.5611 SMD 3985900 -14.0316 -12.0374 -34.4524 0 0 -9.95089 PRESSURE: 3985900 -11466 12.7015 202.341 12.7015 -12044.7 -229.97 212.24 -216.628 -13306.8 GPRESSURE: 3985900 674.054 -51.8706 -12.0658 -120.719 249.101 -91.9571 -10.3328 -44.4405 -1424.6 PRESSAVG: 3985900 727.1 -123.565 112.546 -123.565 345.518 82.4831 125.606 99.2363 -1058.16 GPRESSAVG: 3985900 733.844 -128.25 119.108 -132.362 352.614 79.2944 149.396 109.16 -1073.19 ENERGY: 3985900 6419.3823 12098.4106 4948.3943 256.9832 -113428.7302 1043.1258 2.1020 0.0000 35271.9696 -53388.3625 309.0311 -88660.3320 -53204.0199 308.3405 -12272.5032 -167.1484 453197.2872 4.8204 4.4238 SMD 3986000 -13.6234 -11.8577 -34.2518 0 0 -79.963 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3986000 -10981.9 -165.56 424.274 -165.56 -11914.5 167.487 431.268 176.602 -13368.9 GPRESSURE: 3986000 1346.2 -60.5754 190.654 -95.1995 469.368 217.265 260.867 334.942 -861.9 PRESSAVG: 3986000 793.737 -61.091 117.178 -61.091 348.833 126.148 126.58 138.147 -1077.59 GPRESSAVG: 3986000 790.928 -62.9354 128.59 -59.3369 353.756 120.832 112.511 141.365 -1073.93 TIMING: 3986000 CPU: 5120.32, 0.0234062/step Wall: 5120.32, 0.0234062/step, 0.0910242 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3986000 6355.3764 12156.9639 5068.3792 254.2901 -113640.3760 1258.4624 1.8621 0.0000 35182.9264 -53362.1154 308.2509 -88545.0418 -53170.1139 308.6917 -12088.4360 317.8901 453755.8685 21.6594 23.5831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3986000 WRITING COORDINATES TO DCD FILE AT STEP 3986000 WRITING COORDINATES TO RESTART FILE AT STEP 3986000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3986000 FINISHED WRITING RESTART VELOCITIES SMD 3986100 -13.6726 -11.5829 -34.2076 0 0 -95.6873 PRESSURE: 3986100 -11387.6 -437.112 244.763 -437.112 -11577.4 299.671 247.443 308.538 -13501.3 GPRESSURE: 3986100 994.715 -382.594 217.734 -320.204 872.214 145.607 415.563 82.4975 -1157.82 PRESSAVG: 3986100 725.514 -129.172 212.878 -129.172 368.187 100.7 216.863 106.006 -1208.59 GPRESSAVG: 3986100 729.987 -132.929 199.957 -126.397 360.127 103.657 216.842 102.121 -1204.54 ENERGY: 3986100 6377.0323 12327.4252 4938.4905 245.3018 -113508.9006 1145.3245 2.0397 0.0000 35258.5769 -53214.7097 308.9137 -88473.2866 -53036.1645 309.5281 -12155.4299 236.3706 454404.2927 -38.2973 -38.1423 SMD 3986200 -13.6644 -11.6095 -34.4563 0 0 -9.61204 PRESSURE: 3986200 -11658.8 149.602 -98.9286 149.602 -12186.1 253.44 -99.407 258.015 -13428.4 GPRESSURE: 3986200 607.047 25.2767 137.881 77.4264 164.575 260.483 -24.9612 21.2119 -1162.13 PRESSAVG: 3986200 723.955 8.13172 180.714 8.13172 376.772 41.4408 180.437 49.4566 -1065.4 GPRESSAVG: 3986200 712.387 4.72169 171.937 6.82284 373.653 38.096 182.757 53.2732 -1063.28 ENERGY: 3986200 6364.8365 12283.3986 5019.7504 264.5769 -113661.9454 1214.0145 1.8295 0.0000 35327.4484 -53186.0905 309.5171 -88513.5389 -52997.3532 309.2312 -12424.4100 -130.1708 455548.9142 11.7755 7.5868 SMD 3986300 -13.1814 -12.121 -35.0665 0 -0 202.001 PRESSURE: 3986300 -11996.8 64.2263 -272.924 64.2263 -12241.9 73.6112 -264.029 72.3088 -13071.8 GPRESSURE: 3986300 501.566 49.324 21.3399 -110.891 464.352 149.898 -98.683 157.284 -852.388 PRESSAVG: 3986300 710.846 24.4101 26.1215 24.4101 484.969 140.986 31.1827 140.883 -1165.57 GPRESSAVG: 3986300 702.932 23.0241 43.1958 25.7111 491.071 143.71 26.8567 128.22 -1172.48 ENERGY: 3986300 6307.5383 12260.6589 5092.8298 238.8092 -113867.7611 1356.8328 3.6016 0.0000 35428.0579 -53179.4325 310.3986 -88607.4904 -52991.6706 310.0146 -12436.8537 37.8435 454878.2062 10.0829 7.1739 SMD 3986400 -13.2895 -12.3448 -35.131 0 0 224.079 PRESSURE: 3986400 -11596.1 -147.479 142.353 -147.479 -11676.6 662.689 154.862 663.739 -13168.4 GPRESSURE: 3986400 840.402 -16.4548 30.7603 -20.0073 580.476 519.029 61.4843 537.477 -863.357 PRESSAVG: 3986400 748.247 58.3815 20.7412 58.3815 458.43 174.126 31.2198 170.847 -1251.07 GPRESSAVG: 3986400 756.905 65.024 17.6031 63.9622 449.816 175.767 34.9261 181.71 -1251.57 ENERGY: 3986400 6305.2139 12239.8672 5022.8808 260.6091 -113805.9967 1500.1409 2.7877 0.0000 35281.0914 -53193.4056 309.1110 -88474.4970 -53006.5550 310.0518 -12147.0222 185.8404 454351.7841 -14.7960 -14.9515 SMD 3986500 -13.8449 -12.3696 -34.4826 0 0 -1.51995 PRESSURE: 3986500 -11103.8 -325.67 359.603 -325.67 -11624.5 648.416 372.175 641.204 -13359.2 GPRESSURE: 3986500 564.147 -264.062 148.5 -1.68168 143.983 374.184 181.477 310.123 -1616.83 PRESSAVG: 3986500 877.805 66.3271 -27.7292 66.3271 457.039 182.328 -16.2591 175.446 -1231.31 GPRESSAVG: 3986500 871.66 69.2971 -29.5795 65.7942 455.162 181.362 -17.2947 158.494 -1227.36 ENERGY: 3986500 6370.8196 12295.6798 5046.8706 253.7357 -113213.2153 839.6791 2.7364 0.0000 35168.5804 -53235.1137 308.1252 -88403.6941 -53047.8659 309.0805 -12029.1493 -302.9015 455898.9255 34.5120 33.1544 SMD 3986600 -15 -12.0517 -34.3589 0 0 -44.847 PRESSURE: 3986600 -11464 -38.9772 452.014 -38.9772 -11949.8 292.278 472.235 289.819 -13066.4 GPRESSURE: 3986600 764.651 -171.747 279.413 -69.8479 271.451 293.159 292.227 400.7 -1018.86 PRESSAVG: 3986600 806.186 -30.4103 177.846 -30.4103 393.729 143.38 196.155 139.62 -1304.51 GPRESSAVG: 3986600 809.001 -38.099 176.172 -47.5498 407.261 139.963 191.173 155.158 -1300.66 ENERGY: 3986600 6386.2980 12335.9853 5058.3532 247.2428 -113768.1680 1182.2876 4.3789 0.0000 35347.3544 -53206.2677 309.6915 -88553.6221 -53019.3269 309.3106 -12160.0293 5.7483 455133.9748 -34.8637 -28.1316 SMD 3986700 -14.6727 -12.078 -34.063 0 0 -147.997 PRESSURE: 3986700 -11600.1 -42.4022 -214.137 -42.4022 -11833.5 -129.149 -200.132 -131.298 -13152.3 GPRESSURE: 3986700 674.436 -357.339 56.5763 -228.02 176.826 -140.692 -24.2765 67.7751 -1213.59 PRESSAVG: 3986700 718.954 -81.9972 105.073 -81.9972 399.22 63.4334 124.337 61.5733 -1124.33 GPRESSAVG: 3986700 720.355 -87.5298 101.905 -81.3511 405.16 67.37 141.412 57.9682 -1129.39 ENERGY: 3986700 6384.5792 12264.1496 4941.1455 237.9019 -113359.3324 1100.1151 2.1848 0.0000 35270.1289 -53159.1274 309.0149 -88429.2563 -52970.2296 309.6357 -12195.2670 -120.7749 455734.9437 -2.0530 -1.2914 SMD 3986800 -14.7717 -12.1262 -34.4436 0 0 -16.1256 PRESSURE: 3986800 -11872.4 190.639 -135.779 190.639 -11597.8 21.6158 -113.553 12.4334 -13559.1 GPRESSURE: 3986800 606.291 -60.8987 66.2267 144.132 550.454 -77.1427 -172.205 -73.8199 -1295.17 PRESSAVG: 3986800 719.43 4.13356 114.777 4.13356 514.007 83.2006 128.35 76.3747 -1168.22 GPRESSAVG: 3986800 724.735 18.3343 118.08 8.73321 502.538 75.6805 123.357 73.2718 -1168.37 ENERGY: 3986800 6368.8152 12351.9405 5001.2951 269.2572 -113361.3806 1028.1410 2.5991 0.0000 35133.1865 -53206.1458 307.8151 -88339.3323 -53026.0875 309.6082 -12343.0734 -46.1430 455967.0362 21.7386 19.6338 SMD 3986900 -15.0814 -12.6519 -34.2163 0 0 -95.4413 PRESSURE: 3986900 -11690.5 252.367 58.0157 252.367 -11275.5 -34.1807 83.2928 -41.7053 -13231.8 GPRESSURE: 3986900 776.738 47.6766 35.6724 -86.3174 976.302 -110.794 -15.789 -187.743 -917.922 PRESSAVG: 3986900 612.371 13.1275 117.193 13.1275 540.499 94.4109 137.1 85.1683 -1120.26 GPRESSAVG: 3986900 606.538 5.98692 106.051 22.5525 544.108 96.2816 125.955 81.4395 -1123.48 ENERGY: 3986900 6368.3392 12395.0904 4997.5152 243.1483 -114034.3227 1628.7706 2.7926 0.0000 35139.5372 -53259.1292 307.8708 -88398.6664 -53076.8955 309.2837 -12065.9613 278.3726 455441.7841 10.8695 9.0551 SMD 3987000 -15.5523 -12.5671 -34.3667 0 0 -43.5359 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3987000 -12101.7 53.4569 -291.231 53.4569 -12217.8 347.529 -271.601 345.174 -13398.1 GPRESSURE: 3987000 425.377 -70.5883 -254.382 -140.674 -24.5874 99.1232 -8.27059 201.557 -1194.79 PRESSAVG: 3987000 717.972 -19.4305 25.5451 -19.4305 533.845 108.4 48.6866 106.675 -1273.21 GPRESSAVG: 3987000 721.796 -8.71944 47.2031 -29.3419 522.581 107.11 58.8418 97.8953 -1267.19 TIMING: 3987000 CPU: 5143.82, 0.0234967/step Wall: 5143.82, 0.0234967/step, 0.0848494 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3987000 6417.2673 12199.3526 5074.5522 250.3609 -113603.9500 1068.2494 3.3301 0.0000 35309.4044 -53281.4331 309.3590 -88590.8375 -53096.2000 309.7508 -12572.5316 -264.6659 455483.0950 -7.1321 -7.6033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3987000 WRITING COORDINATES TO DCD FILE AT STEP 3987000 WRITING COORDINATES TO RESTART FILE AT STEP 3987000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3987000 FINISHED WRITING RESTART VELOCITIES SMD 3987100 -15.4088 -12.6506 -34.3656 0 0 -44.2601 PRESSURE: 3987100 -12037.5 87.8264 -178.336 87.8264 -11807.7 69.7984 -159.529 66.6356 -13649.5 GPRESSURE: 3987100 296.488 123.882 -8.42207 26.7536 310.639 38.0072 -65.5024 -2.73628 -1538.82 PRESSAVG: 3987100 746.889 18.1195 82.0567 18.1195 424.029 82.3092 103.36 78.6581 -1151.85 GPRESSAVG: 3987100 743.617 22.7686 78.9156 18.0286 425.247 84.7744 98.9976 88.6144 -1154 ENERGY: 3987100 6482.9438 12286.7530 5129.0447 240.9979 -113714.2935 1127.7260 2.8158 0.0000 35114.1726 -53329.8396 307.6485 -88444.0122 -53146.8910 309.5029 -12498.2413 -310.5648 454109.9093 6.3569 4.9547 SMD 3987200 -15.1505 -12.8805 -34.9249 0 0 149.703 PRESSURE: 3987200 -11544.4 98.8294 45.97 98.8294 -11122.5 17.1629 66.0873 9.90884 -13938.5 GPRESSURE: 3987200 846.373 94.5271 215.072 46.4702 1145.99 -3.32266 45.9429 -94.9138 -1642.66 PRESSAVG: 3987200 750.412 -27.4971 88.2246 -27.4971 583.898 47.3709 108.592 40.5307 -1348.11 GPRESSAVG: 3987200 750.169 -46.9108 72.8932 -22.3783 602.74 54.185 109.021 48.1952 -1351.37 ENERGY: 3987200 6393.2029 12236.4215 5091.5642 243.3898 -113891.4921 1393.4965 1.9410 0.0000 35185.7217 -53345.7545 308.2754 -88531.4762 -53158.9314 308.5935 -12201.8096 116.5698 453565.0645 -4.6002 0.5142 SMD 3987300 -15.5143 -13.1283 -35.2258 0 0 253.872 PRESSURE: 3987300 -11571.1 -9.37968 10.7042 -9.37968 -11101.5 169.302 20.8569 153.904 -13539.7 GPRESSURE: 3987300 811.994 46.6097 108.645 94.8652 930.86 -39.7902 30.3919 -118.889 -1285.03 PRESSAVG: 3987300 672.997 3.4928 19.0362 3.4928 560.398 13.5202 31.7013 1.16324 -1271.17 GPRESSAVG: 3987300 670.333 16.2082 26.3521 4.94954 560.207 1.67058 22.9593 -8.63143 -1267.14 ENERGY: 3987300 6284.2957 12435.4185 5094.7851 252.6326 -113665.0544 1208.0347 1.2848 0.0000 35131.9933 -53256.6097 307.8047 -88388.6030 -53070.8611 308.6222 -12070.7319 152.6066 453882.1143 -12.5923 -12.2008 SMD 3987400 -15.8431 -12.6623 -35.0193 0 0 181.8 PRESSURE: 3987400 -11747.1 -301.97 2.16639 -301.97 -11969.1 -72.5304 16.8821 -79.4905 -13604 GPRESSURE: 3987400 507.191 -174.896 -12.235 14.2843 353.796 -2.4086 127.578 -97.0806 -1369.88 PRESSAVG: 3987400 677.431 -12.2923 -22.8612 -12.2923 554.299 33.8567 -9.73005 23.6899 -1242.12 GPRESSAVG: 3987400 677.339 -7.84035 -17.3915 -15.139 548.201 37.8483 -2.03213 23.4077 -1243.31 ENERGY: 3987400 6398.7726 12333.2059 5007.2069 245.4533 -113772.7367 1233.2185 1.3202 0.0000 35329.5731 -53223.9862 309.5357 -88553.5593 -53035.6131 309.3869 -12440.0874 -169.6327 453633.4364 -3.4632 -5.9233 SMD 3987500 -15.4259 -12.7782 -35.0624 0 0 196.427 PRESSURE: 3987500 -11527.2 -450.846 21.249 -450.846 -12185.2 257.523 39.0189 251.58 -13616.5 GPRESSURE: 3987500 651.157 -93.6942 20.2161 -182.461 248.598 96.3971 -80.1503 111.012 -1119.84 PRESSAVG: 3987500 683.517 5.76087 25.0575 5.76087 588.994 201.706 42.7805 196.406 -1190.74 GPRESSAVG: 3987500 686.419 6.19082 25.7708 0.00554621 586.225 199.275 37.5641 208.45 -1188.98 ENERGY: 3987500 6357.9098 12229.4077 5102.5744 272.1906 -113797.9490 1319.8492 2.0133 0.0000 35294.9979 -53219.0060 309.2328 -88514.0040 -53028.4118 309.2524 -12442.9730 -73.3627 454768.6435 27.2571 27.8881 SMD 3987600 -15.3832 -12.7824 -34.7057 0 0 72.1586 PRESSURE: 3987600 -11252.7 -195.886 -96.9732 -195.886 -11617.4 12.8005 -79.9446 7.70049 -12856.8 GPRESSURE: 3987600 1044.75 20.0683 70.1093 -163.871 758.24 27.8759 -112.525 11.1271 -713.756 PRESSAVG: 3987600 795.707 -61.6915 41.3431 -61.6915 343.187 173.889 60.3947 168.948 -1166.37 GPRESSAVG: 3987600 796.864 -75.6378 36.1401 -57.0035 344.656 181.495 57.1058 163.776 -1166.66 ENERGY: 3987600 6370.3531 12135.4764 5086.5940 268.6294 -113693.7117 1311.1113 2.3823 0.0000 35283.0638 -53236.1015 309.1283 -88519.1653 -53052.6188 309.0806 -11908.9359 363.0774 454700.0741 -9.1600 -8.3793 SMD 3987700 -15.4352 -12.4913 -34.783 0 0 98.6636 PRESSURE: 3987700 -11717.1 -13.6759 -110.016 -13.6759 -12007.9 -320.019 -90.6541 -333.456 -13629.1 GPRESSURE: 3987700 743.241 -51.3979 -69.0509 60.2432 482.941 -149.077 30.8687 71.2912 -1391.85 PRESSAVG: 3987700 794.817 96.8499 -16.4486 96.8499 397.592 -70.8352 0.910221 -77.9793 -1284.01 GPRESSAVG: 3987700 797 108.686 -16.1018 90.7691 393.349 -77.2238 18.4123 -77.4878 -1285.67 ENERGY: 3987700 6415.0598 12198.3584 5090.8410 242.3471 -113794.5026 1360.7338 2.3300 0.0000 35287.9635 -53196.8690 309.1712 -88484.8325 -53009.1012 309.2136 -12451.3552 -55.2227 454166.1405 -30.5328 -31.7735 SMD 3987800 -15.3585 -12.4665 -35.0881 0 0 204.304 PRESSURE: 3987800 -11371.7 192.508 -126.35 192.508 -11873.5 -487.27 -109.204 -499.918 -13366.6 GPRESSURE: 3987800 845.604 -1.5957 27.4224 60.3581 340.957 -148.156 106.478 -120.012 -1185.44 PRESSAVG: 3987800 804.597 16.2133 61.9275 16.2133 432.191 9.9787 78.8003 -5.05581 -1183.13 GPRESSAVG: 3987800 797.213 6.0307 57.7207 20.2871 433.776 14.7195 79.594 -3.28101 -1182.74 ENERGY: 3987800 6414.3237 12328.6053 5039.8468 242.7644 -113230.3220 897.2218 2.4992 0.0000 35161.1456 -53143.9153 308.0601 -88305.0609 -52959.0333 309.5402 -12203.9556 0.3753 453949.3123 17.8850 16.0825 SMD 3987900 -15.3882 -12.0799 -34.5622 0 -0 21.2615 PRESSURE: 3987900 -11637.8 38.461 61.3308 38.461 -12595.4 -83.108 79.4025 -89.9343 -13216.1 GPRESSURE: 3987900 475.813 -175.314 -135.049 132.323 -462.841 -11.5763 -98.0009 98.0696 -1120.18 PRESSAVG: 3987900 657.843 -60.3404 32.4772 -60.3404 374.516 -52.8892 51.2129 -65.462 -1053.54 GPRESSAVG: 3987900 665.065 -58.1791 37.9283 -57.5093 382.421 -60.1472 46.5642 -62.4439 -1051.01 ENERGY: 3987900 6521.0495 12227.3140 5057.7876 236.7378 -113316.3948 833.8635 1.9272 0.0000 35239.7577 -53197.9576 308.7488 -88437.7153 -53012.0594 308.7469 -12483.1113 -369.0697 453956.5379 -7.0607 -1.1733 SMD 3988000 -15.2407 -12.3078 -34.8671 0 0 126.823 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3988000 -12078.2 -119.06 147.259 -119.06 -12574.8 -121.942 157.811 -133.855 -13710.9 GPRESSURE: 3988000 398.349 -8.72362 -72.8195 7.04276 108.848 53.3446 279.235 36.5171 -1258.47 PRESSAVG: 3988000 652.877 -3.54025 102.487 -3.54025 408.667 37.0134 116.944 28.7597 -1099.03 GPRESSAVG: 3988000 650.59 -0.187684 96.5432 -2.25237 408.25 42.8105 118.696 28.722 -1098.81 TIMING: 3988000 CPU: 5167.22, 0.0234024/step Wall: 5167.22, 0.0234024/step, 0.0780079 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3988000 6425.8012 12156.5705 5071.9878 255.5843 -113750.5813 1350.8855 1.1785 0.0000 35267.5197 -53221.0538 308.9921 -88488.5735 -53031.7852 308.8996 -12787.9832 -250.4250 454389.5085 -12.4948 -13.3237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3988000 WRITING COORDINATES TO DCD FILE AT STEP 3988000 WRITING COORDINATES TO RESTART FILE AT STEP 3988000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3988000 FINISHED WRITING RESTART VELOCITIES SMD 3988100 -15.1739 -12.1282 -34.8401 0 -0 117.097 PRESSURE: 3988100 -11202.2 142.584 -13.6039 142.584 -11850.4 -30.8833 2.26156 -36.3638 -12947.2 GPRESSURE: 3988100 1335.35 -15.325 -35.7304 -213.925 875.941 56.8114 -73.5326 38.0756 -490.286 PRESSAVG: 3988100 655.137 -56.9184 127.063 -56.9184 558.514 -62.7778 139.231 -71.4571 -1177.27 GPRESSAVG: 3988100 659.833 -70.0132 127.412 -56.3694 559.667 -69.0504 137.811 -80.1064 -1175.14 ENERGY: 3988100 6397.0447 12227.3117 5029.2243 247.3535 -113683.3916 1408.4769 1.6639 0.0000 35136.2058 -53236.1107 307.8416 -88372.3165 -53050.5092 308.3559 -11999.9217 573.6698 454284.7788 12.1256 14.7859 SMD 3988200 -15.386 -12.4419 -34.8574 0 0 122.78 PRESSURE: 3988200 -11800.8 220.246 -24.8932 220.246 -11628 -148.964 -13.9148 -166.571 -13646.7 GPRESSURE: 3988200 598.643 238.86 -126.438 177.725 340.39 -201.845 -152.403 -25.9136 -1238.6 PRESSAVG: 3988200 659.5 -64.662 60.93 -64.662 477.455 -37.6126 72.9684 -48.5508 -1217.04 GPRESSAVG: 3988200 656.054 -61.8792 62.8901 -61.9228 464.831 -35.3137 67.1663 -49.8938 -1223.39 ENERGY: 3988200 6402.3874 12382.0848 5053.9771 252.8306 -113546.1653 1219.3216 2.2700 0.0000 34997.1120 -53236.1819 306.6229 -88233.2938 -53050.0095 308.7889 -12358.5307 -99.8556 454245.6346 -26.6933 -34.1679 LDB: ============= START OF LOAD BALANCING ============== 5180.11 LDB: ============== END OF LOAD BALANCING =============== 5180.11 SMD 3988300 -15.3422 -12.1923 -34.2535 0 0 -87.3784 PRESSURE: 3988300 -11167.1 183.907 -34.9342 183.907 -11793.4 -123.687 -18.4949 -137.075 -12932.9 GPRESSURE: 3988300 1392.56 5.43518 -18.8216 219.593 824.053 -146.132 32.3077 -6.71813 -567.117 PRESSAVG: 3988300 713.341 -17.9844 77.2109 -17.9844 408.715 -164.695 91.8267 -183.676 -1124.33 GPRESSAVG: 3988300 708.641 -14.1097 77.4452 -18.5757 407.484 -168.927 86.1245 -173.19 -1124.5 ENERGY: 3988300 6422.8794 12208.2928 5061.7758 257.7627 -113713.2957 1354.7155 2.3708 0.0000 35064.5223 -53340.9765 307.2135 -88405.4988 -53163.7911 308.6942 -11964.4710 549.8328 454529.1139 -0.7588 -2.7927 LDB: ============= START OF LOAD BALANCING ============== 5182.47 LDB: TIME 5182.47 LOAD: AVG 1.62091 MAX 1.69637 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33268 LDB: TIME 5182.47 LOAD: AVG 1.62091 MAX 1.69637 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33268 LDB: ============== END OF LOAD BALANCING =============== 5182.47 SMD 3988400 -15.3036 -12.2313 -34.3713 0 0 -46.8097 PRESSURE: 3988400 -11441.7 1.10754 80.2618 1.10754 -12620.4 -90.9013 86.3398 -101.912 -13332.8 GPRESSURE: 3988400 610.702 -83.649 0.338831 -336.275 97.5997 -65.0779 151.905 -146.473 -1273.05 PRESSAVG: 3988400 779.856 -84.248 -42.4009 -84.248 331.857 -84.8531 -30.3368 -94.0593 -1054.33 GPRESSAVG: 3988400 782.484 -89.0212 -48.0617 -80.826 340.432 -82.6525 -26.3504 -107.084 -1054.14 ENERGY: 3988400 6383.4004 12227.5842 5070.8459 243.5914 -113585.3993 1034.9097 1.9837 0.0000 35151.7006 -53471.3834 307.9773 -88623.0839 -53284.2593 308.4760 -12464.9831 -188.2482 455058.8407 19.1260 22.9247 SMD 3988500 -14.8136 -12.6054 -34.6308 0 0 43.0062 PRESSURE: 3988500 -11879.2 214.561 99.4994 214.561 -12056.3 -239.051 115.536 -252.269 -12741.6 GPRESSURE: 3988500 -33.9168 137.724 -37.5369 -3.30341 192.744 -248.279 104.307 -175.006 -1052.9 PRESSAVG: 3988500 709.945 -66.4383 116.894 -66.4383 312.064 -77.4362 128.827 -91.4303 -1074.09 GPRESSAVG: 3988500 709.44 -62.3498 123.59 -73.243 310.163 -73.9335 117.924 -79.1014 -1078.35 ENERGY: 3988500 6302.5624 12312.2049 5020.5151 228.2215 -113807.9623 1140.6249 2.5516 0.0000 35394.8071 -53406.4749 310.1073 -88801.2820 -53211.4653 308.7996 -12225.7043 -298.0243 455474.4883 -17.3617 -19.5812 SMD 3988600 -14.5605 -12.4436 -34.5465 0 0 13.3732 PRESSURE: 3988600 -11423.5 -321.54 289.546 -321.54 -11784.7 -123.216 307.364 -140.655 -12785 GPRESSURE: 3988600 919.449 -189.561 100.771 -158.61 469.282 3.71172 151.593 -135.596 -926.421 PRESSAVG: 3988600 805.392 -121.851 84.4254 -121.851 360.925 -72.7695 99.1889 -88.0206 -1099.87 GPRESSAVG: 3988600 806.672 -133.016 83.7738 -115.921 364.499 -74.2592 111.465 -82.0121 -1097.66 ENERGY: 3988600 6337.6394 12235.4854 5068.2796 245.4185 -113736.8740 1231.3953 3.2995 0.0000 35143.3759 -53471.9803 307.9044 -88615.3562 -53287.5372 309.0331 -11997.7503 154.1033 454740.2285 22.1498 24.5027 SMD 3988700 -14.7285 -12.3299 -34.5865 0 0 26.9063 PRESSURE: 3988700 -12313 -51.8108 531.516 -51.8108 -12420.3 -160.219 552.259 -174.779 -13394.1 GPRESSURE: 3988700 293.505 1.10747 219.748 -30.9501 -101.889 1.80616 97.6306 96.4896 -1421.99 PRESSAVG: 3988700 678.156 -103.634 79.9685 -103.634 287.792 -137.544 99.0222 -150.218 -1095.54 GPRESSAVG: 3988700 678.612 -90.345 79.0929 -103.572 292.417 -132.682 97.285 -160.327 -1087.6 ENERGY: 3988700 6474.0435 12219.4775 5049.7304 242.6184 -113774.8251 1237.9814 3.7280 0.0000 35150.4652 -53396.7807 307.9665 -88547.2459 -53212.7722 308.4696 -12709.1556 -410.1254 454418.8266 -43.1972 -38.8568 SMD 3988800 -14.5644 -12.3803 -34.5406 0 0 10.6201 PRESSURE: 3988800 -11358.6 -38.3904 323.966 -38.3904 -11087.4 -183.497 340.476 -198.576 -13034 GPRESSURE: 3988800 910.261 -52.6872 68.1135 -65.8587 1081.18 -58.5703 106.194 -125.848 -958.075 PRESSAVG: 3988800 718.831 -198.081 33.9026 -198.081 311.898 -89.3057 50.381 -106.894 -1080.49 GPRESSAVG: 3988800 715.827 -197.33 29.3966 -201.981 306.05 -91.4469 57.1197 -109.91 -1078.99 ENERGY: 3988800 6381.1988 12290.3675 5028.4243 260.0910 -113970.8573 1503.2811 3.1480 0.0000 35047.2877 -53457.0588 307.0625 -88504.3465 -53276.2136 308.3469 -11826.6573 344.4537 453989.7828 -16.5870 -19.0394 SMD 3988900 -14.669 -12.2601 -34.6843 0 0 60.2042 PRESSURE: 3988900 -11623.8 -157.238 275.635 -157.238 -11814.2 -339.677 297.478 -351.474 -13648.4 GPRESSURE: 3988900 634.114 -143.702 269.759 -15.069 539.33 -228.449 275.784 -313.713 -1546.79 PRESSAVG: 3988900 672.135 -62.9697 167.967 -62.9697 515.216 -70.3893 185.188 -83.2989 -1232.01 GPRESSAVG: 3988900 679.48 -63.5957 174.324 -64.5442 507.268 -64.8423 180.425 -86.6163 -1236.9 ENERGY: 3988900 6421.1028 12361.5628 5054.1258 226.6616 -114025.4145 1497.4436 4.1446 0.0000 34986.2449 -53474.1284 306.5277 -88460.3733 -53292.7626 308.2565 -12362.1450 -124.4478 454895.2515 -14.8855 -16.7188 SMD 3989000 -14.5877 -12.1342 -34.853 0 -0 118.47 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3989000 -11775.1 -310.243 352.11 -310.243 -11887.6 153.78 370.1 150.728 -13389.2 GPRESSURE: 3989000 557.415 -286.322 359.581 19.1949 497.122 313.081 149.613 82.6265 -1378.16 PRESSAVG: 3989000 831.907 -43.4154 15.65 -43.4154 506.933 -1.92489 36.9684 -11.9456 -1324.8 GPRESSAVG: 3989000 827.769 -54.797 11.4424 -44.7549 508.594 -6.49087 42.7019 -12.1466 -1317.76 TIMING: 3989000 CPU: 5190.69, 0.0234688/step Wall: 5190.69, 0.0234688/step, 0.0717103 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3989000 6364.4337 12153.0256 4999.6147 256.6404 -113939.2685 1328.0090 3.3150 0.0000 35337.1950 -53497.0351 309.6025 -88834.2301 -53307.4081 308.7065 -12350.6334 -107.8730 454423.9313 4.6786 6.1995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3989000 WRITING COORDINATES TO DCD FILE AT STEP 3989000 WRITING COORDINATES TO RESTART FILE AT STEP 3989000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3989000 FINISHED WRITING RESTART VELOCITIES SMD 3989100 -15.0363 -12.3269 -34.5668 0 0 18.6893 PRESSURE: 3989100 -11566.9 -297.091 77.5303 -297.091 -11570.5 -356.238 89.5717 -357.3 -13677.8 GPRESSURE: 3989100 933.811 -218.043 108.881 -198.018 735.058 -151.643 41.129 -295.303 -1380.57 PRESSAVG: 3989100 739.43 -163.989 205.365 -163.989 494.344 -13.1767 222.239 -14.3095 -1171.46 GPRESSAVG: 3989100 739.253 -152.779 199.205 -161.306 499.323 -10.053 212.664 -9.34742 -1178.31 ENERGY: 3989100 6326.2073 12180.8093 4996.9762 232.8482 -113908.8411 1324.0309 2.0334 0.0000 35251.4936 -53594.4422 308.8517 -88845.9358 -53411.0474 308.4843 -12271.7194 96.1005 454158.0611 20.7712 20.0892 SMD 3989200 -15.0483 -12.7698 -34.5951 0 0 28.1717 PRESSURE: 3989200 -11772.9 41.3657 122.957 41.3657 -11978.1 -108.527 140.582 -111.584 -13573.4 GPRESSURE: 3989200 515.476 -170.084 -7.74004 -121.75 452.573 -152.058 249.653 -110.5 -1181.49 PRESSAVG: 3989200 745.531 -49.2466 112.464 -49.2466 430.882 33.4152 126.448 34.5231 -1215.18 GPRESSAVG: 3989200 744.639 -55.878 120.341 -57.9456 431.022 27.562 116.118 28.1936 -1219.88 ENERGY: 3989200 6409.1076 12218.1280 5040.0619 256.8133 -113710.7171 1070.1378 2.2978 0.0000 35174.4416 -53539.7291 308.1766 -88714.1707 -53349.2838 308.1060 -12441.4836 -71.1485 454351.7225 -12.9217 -14.7397 SMD 3989300 -14.9958 -12.7615 -34.3928 0 0 -42.4384 PRESSURE: 3989300 -11176.9 -415.754 62.1369 -415.754 -11301.4 -98.0766 75.811 -95.0821 -13063.2 GPRESSURE: 3989300 975.308 -121.669 330.771 -345.974 930.565 -0.666572 240.426 -165.557 -724.844 PRESSAVG: 3989300 752.059 -176.85 135.483 -176.85 401.276 43.3593 148.701 45.4419 -1081.15 GPRESSAVG: 3989300 746.498 -185.32 128.266 -172.089 406.763 41.8044 169.241 52.6847 -1075.63 ENERGY: 3989300 6377.9888 12313.8364 5028.1986 229.9406 -113945.1190 1380.4068 2.3950 0.0000 35093.7504 -53518.6024 307.4696 -88612.3528 -53329.3906 307.6842 -11847.1569 393.6762 454412.1170 24.0605 25.8762 SMD 3989400 -15.1871 -13.0148 -34.5682 0 0 18.1344 PRESSURE: 3989400 -11884.6 -637.244 301.852 -637.244 -12285.1 -259.514 314.029 -255.608 -13865.8 GPRESSURE: 3989400 403.755 -425.538 304.61 -324.091 -120.386 -219.278 187.776 -146.802 -1913.16 PRESSAVG: 3989400 864.899 -242.257 161.953 -242.257 259.262 18.3338 174.327 22.5771 -1223.86 GPRESSAVG: 3989400 861.006 -229.682 173.298 -239.722 258.408 19.425 155.078 23.1921 -1225.53 ENERGY: 3989400 6284.7981 12269.2305 5075.1584 257.0939 -113561.6005 1081.7452 1.8601 0.0000 35068.7194 -53522.9949 307.2503 -88591.7143 -53332.5494 307.6934 -12678.4725 -543.2620 456060.5863 -33.2341 -35.3710 SMD 3989500 -15.3171 -12.6937 -34.6401 0 0 42.7556 PRESSURE: 3989500 -11279 -363.445 -238.736 -363.445 -11345.7 -169.687 -229.253 -171.216 -13183.2 GPRESSURE: 3989500 1002.24 -363.015 -100.761 -208.667 1048.56 -173.112 -184.505 -106.242 -1017.92 PRESSAVG: 3989500 815.892 -278.536 81.2268 -278.536 362.05 -13.303 92.6698 -13.5704 -1261.6 GPRESSAVG: 3989500 826.717 -284.511 70.4114 -282.587 357.614 -5.80676 103.041 -25.4706 -1268.09 ENERGY: 3989500 6439.5114 12112.1144 5055.5556 246.9626 -113869.5344 1502.0692 1.6199 0.0000 34974.1506 -53537.5507 306.4218 -88511.7013 -53351.0151 307.6474 -11935.9643 344.2920 454501.0816 -27.8852 -27.9194 SMD 3989600 -15.2753 -12.9603 -34.6889 0 0 59.3671 PRESSURE: 3989600 -11680 28.1246 121.832 28.1246 -12170.3 263.209 137.103 255.975 -13931.9 GPRESSURE: 3989600 596.624 -92.9064 91.9481 -151.798 249.635 56.2465 14.5428 124.939 -1494.49 PRESSAVG: 3989600 878.556 -248.274 51.3713 -248.274 418.488 71.6197 64.248 67.345 -1241.11 GPRESSAVG: 3989600 880.177 -244.85 60.795 -261.761 418.512 70.0467 67.7495 66.2003 -1228.6 ENERGY: 3989600 6387.7240 12280.9960 5073.3972 252.9576 -113797.1804 1210.5461 1.9039 0.0000 35120.5424 -53469.1132 307.7043 -88589.6556 -53288.2146 307.5881 -12594.0443 -216.0774 454248.7240 18.6436 23.3640 SMD 3989700 -15.1816 -13.1311 -35.0829 0 0 195.888 PRESSURE: 3989700 -11397.6 -94.8546 271.432 -94.8546 -11831 6.60769 283.721 -2.72271 -13903.5 GPRESSURE: 3989700 1016.21 -109.851 341.784 -112.581 356.219 -8.41586 279.819 99.031 -1631.4 PRESSAVG: 3989700 791.104 -147.588 91.9513 -147.588 381.273 44.0521 106.389 37.9621 -1249.13 GPRESSAVG: 3989700 790.874 -151.093 93.4019 -128.067 381.846 38.4817 103.545 53.7338 -1253.8 ENERGY: 3989700 6329.6098 12312.9133 4997.4752 239.5492 -113446.9614 1087.5957 2.0024 0.0000 35083.3720 -53394.4439 307.3787 -88477.8159 -53211.3967 308.8613 -12377.3788 -86.3227 454550.8332 -25.5847 -27.0251 SMD 3989800 -15.5049 -13.4873 -34.8423 0 0 111.974 PRESSURE: 3989800 -11363.3 -206.781 266.983 -206.781 -12223.7 236.255 281.18 232.834 -13579 GPRESSURE: 3989800 1099.48 -226.309 265.913 -176.759 194.804 208.52 180.94 330.172 -1174.8 PRESSAVG: 3989800 912.564 -104.626 43.2673 -104.626 376.129 -28.5821 56.2246 -35.5341 -1209.18 GPRESSAVG: 3989800 909.975 -91.7938 41.2402 -97.0983 369.281 -28.1087 56.8117 -42.0448 -1206.76 ENERGY: 3989800 6317.6308 12202.7589 5080.6193 251.9842 -113660.3631 1235.7181 2.3530 0.0000 35193.9418 -53375.3569 308.3474 -88569.2988 -53186.7450 308.4571 -12388.6459 39.8277 454402.8322 26.5057 24.1638 SMD 3989900 -15.615 -13.7683 -34.0521 0 0 -162.908 PRESSURE: 3989900 -12347.2 37.1776 10.1063 37.1776 -11942.8 172.961 28.2544 173.402 -13911 GPRESSURE: 3989900 67.3522 -77.2364 -11.4886 31.9181 429.61 215.387 -60.4148 264.158 -1648.87 PRESSAVG: 3989900 713.32 -96.1759 23.7721 -96.1759 388.539 151.436 38.9141 152.295 -1181.02 GPRESSAVG: 3989900 717.282 -102.253 15.7506 -109.209 391.808 161.309 55.4942 143.432 -1186.68 ENERGY: 3989900 6334.7617 12137.1574 5112.3424 245.9037 -113470.3923 1069.9515 1.6408 0.0000 35062.8650 -53505.7699 307.1990 -88568.6349 -53317.0385 307.9540 -12733.6673 -383.9702 455153.6586 -26.3863 -25.8646 SMDTITLE: TS CURRENT_POSITION FORCE SMD 3990000 -15.5053 -14.1486 -34.1563 0 0 -127.039 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3990000 -11297.5 -174.315 -180.603 -174.315 -11307.9 -47.3994 -151.471 -44.4991 -13603.3 GPRESSURE: 3990000 787.528 116.204 -124.84 69.3385 954.446 51.3229 -174.008 5.26547 -1102.98 PRESSAVG: 3990000 736.407 -101.717 47.2236 -101.717 476.465 -84.5146 71.7654 -84.5195 -1167.53 GPRESSAVG: 3990000 730.186 -103.869 48.5782 -98.282 478.42 -88.3242 61.7257 -73.5335 -1167.27 TIMING: 3990000 CPU: 5214.06, 0.0233721/step Wall: 5214.06, 0.0233721/step, 0.0649224 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990000 6275.7376 12162.8939 5061.9689 274.8992 -113805.8788 1416.0930 3.3910 0.0000 35056.7104 -53554.1849 307.1451 -88610.8953 -53358.0995 307.5558 -12069.5517 212.9989 455467.1039 15.1159 13.7796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 WRITING COORDINATES TO DCD FILE AT STEP 3990000 WRITING COORDINATES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART VELOCITIES SMD 3990100 -15.0684 -14.4268 -34.426 0 0 -33.6915 PRESSURE: 3990100 -11652.5 -212.594 38.7422 -212.594 -11627.5 -276.158 62.0552 -282.345 -13552.1 GPRESSURE: 3990100 613.518 -122.157 -82.3375 -175.379 240.476 -115.414 166.19 -192.012 -1229.39 PRESSAVG: 3990100 820.998 -153.315 1.66503 -153.315 470.456 -120.33 26.5994 -125.727 -1241.32 GPRESSAVG: 3990100 821.644 -158.617 0.892992 -150.05 465.373 -117.561 22.854 -133.747 -1234.69 ENERGY: 3990100 6274.9590 12174.8466 5026.6491 253.2233 -113706.6499 1189.8852 3.7959 0.0000 35230.3532 -53552.9376 308.6664 -88783.2907 -53362.9093 308.5881 -12277.3740 -125.1338 456500.0257 16.7116 17.4416 SMD 3990200 -14.7636 -14.1939 -34.354 0 0 -59.0521 PRESSURE: 3990200 -11054.8 -372.413 140.959 -372.413 -11494.8 -212.832 161.033 -220.286 -12693 GPRESSURE: 3990200 1032.3 -285.649 67.591 -311.555 495.515 -187.781 165.439 -213.142 -929.291 PRESSAVG: 3990200 701.689 -166.613 83.4185 -166.613 373.605 -157.136 106.002 -166.308 -1059.39 GPRESSAVG: 3990200 708.82 -162.009 90.7544 -181.788 379.269 -166.556 100.261 -158.286 -1069.2 ENERGY: 3990200 6255.9925 12258.9652 5033.5343 248.3836 -113930.6647 1464.4467 3.5937 0.0000 35076.1001 -53589.6487 307.3150 -88665.7488 -53410.1171 307.2004 -11747.5373 199.5074 455033.4323 5.3024 6.2950 SMD 3990300 -14.891 -14.37 -34.3478 0 0 -61.5727 PRESSURE: 3990300 -11277.2 158.462 -515.369 158.462 -11628.4 -35.4942 -492.868 -35.0218 -13327.5 GPRESSURE: 3990300 997.88 224.971 -204.249 29.1187 774.968 166.39 -85.6248 6.26378 -1078.53 PRESSAVG: 3990300 724.325 -85.4422 26.5269 -85.4422 490.065 -66.5686 50.7887 -67.616 -1150.14 GPRESSAVG: 3990300 718.419 -76.1686 28.8071 -82.0046 494.547 -64.616 59.2591 -68.8925 -1138.95 ENERGY: 3990300 6389.8343 12121.8878 5061.1232 262.5742 -113772.1524 1444.1028 2.8196 0.0000 34876.8635 -53612.9471 305.5694 -88489.8106 -53427.5207 307.4865 -12077.6926 231.4395 456104.2791 21.4171 24.6719 SMD 3990400 -14.5258 -14.3055 -34.16 0 0 -127.131 PRESSURE: 3990400 -11141 -136.767 -41.601 -136.767 -11544.6 -359.833 -17.2889 -357.39 -13288.4 GPRESSURE: 3990400 1092.69 -169.701 56.2576 -108.45 869.242 -226.199 13.2788 -359.857 -910.527 PRESSAVG: 3990400 619.06 -148.035 -69.4968 -148.035 391.706 -39.0449 -47.5799 -37.5758 -1154.68 GPRESSAVG: 3990400 619.985 -157.075 -66.9781 -138.276 395.014 -42.4732 -44.8892 -42.962 -1155.97 ENERGY: 3990400 6333.7159 12139.6070 5037.0241 229.5722 -113956.5860 1640.3157 2.6254 0.0000 35127.3913 -53446.3344 307.7644 -88573.7257 -53266.2239 307.3911 -11991.3112 350.4694 455227.5649 -47.9698 -46.9916 SMD 3990500 -13.8754 -14.3512 -34.2035 0 0 -112.382 PRESSURE: 3990500 -11448.3 -98.8376 -38.1214 -98.8376 -12213.9 -212.377 -17.341 -212.684 -13645.7 GPRESSURE: 3990500 900.717 -252.782 109.476 -35.8952 98.5906 -141.572 2.98845 23.6891 -1474.6 PRESSAVG: 3990500 709.657 -120.769 124.776 -120.769 358.819 17.0536 147.741 18.8448 -1013.33 GPRESSAVG: 3990500 705.682 -107.929 114.414 -122.744 347.688 17.3423 130.725 12.3067 -1016.15 ENERGY: 3990500 6382.3782 12183.1977 5073.0627 225.3504 -113405.8805 1088.9808 2.8143 0.0000 35010.9638 -53439.1325 306.7443 -88450.0963 -53256.9950 307.9822 -12435.9435 -158.4324 456734.2665 18.3833 12.4050 SMD 3990600 -13.824 -14.1945 -34.3364 0 0 -66.573 PRESSURE: 3990600 -11668 -408.758 -193.517 -408.758 -11814 -225.557 -175.965 -235.883 -13710.2 GPRESSURE: 3990600 784.729 -292.055 -4.67218 -241.337 479.326 -39.4788 -281.48 -35.2669 -1282.68 PRESSAVG: 3990600 653.738 -37.2317 105.716 -37.2317 366.409 -26.7082 125.293 -32.2406 -1084.06 GPRESSAVG: 3990600 654.251 -41.5025 110.703 -40.7686 366.252 -28.1103 134.412 -24.3605 -1084.29 ENERGY: 3990600 6337.1758 12280.9757 5071.8982 243.0407 -113445.8957 1025.8178 2.1518 0.0000 35176.3039 -53308.5320 308.1929 -88484.8359 -53130.8578 308.0696 -12397.3797 -6.2067 457114.0829 -21.3046 -21.2617 SMD 3990700 -14.6787 -14.1104 -34.7991 0 0 93.846 PRESSURE: 3990700 -11312 -103.733 374.179 -103.733 -11143.7 -17.7436 393.395 -34.0592 -12914.2 GPRESSURE: 3990700 846.028 -219.779 515.278 -73.1567 790.751 42.3014 352.539 -32.1966 -669.364 PRESSAVG: 3990700 615.642 -77.4124 124.995 -77.4124 484.598 -3.99385 143.184 -17.7929 -1094.32 GPRESSAVG: 3990700 618.977 -87.5568 125.297 -78.5791 492.425 -4.17391 144.774 -11.8427 -1088.67 ENERGY: 3990700 6440.8940 12187.2808 5054.0318 251.6892 -113728.9681 1344.7260 2.8857 0.0000 35217.2971 -53230.1635 308.5521 -88447.4606 -53053.1233 308.5243 -11789.9812 322.4714 455758.4627 1.9745 7.5765 SMD 3990800 -15.1097 -14.1386 -34.5004 0 0 -10.2778 PRESSURE: 3990800 -11625.5 51.9465 -150.719 51.9465 -11661.6 24.3584 -135.385 0.892657 -13098.3 GPRESSURE: 3990800 761.602 -73.231 -1.4808 62.318 642.077 -97.5592 77.3012 -38.8179 -1053.31 PRESSAVG: 3990800 726.588 -59.4683 91.2018 -59.4683 474.036 -23.8415 110.171 -42.6421 -1197.01 GPRESSAVG: 3990800 723.518 -47.4348 91.0256 -51.1225 466.093 -23.08 108.451 -47.2048 -1199.23 ENERGY: 3990800 6385.0479 12358.8119 5062.5889 259.6470 -113694.0336 1223.0296 3.2569 0.0000 35167.1708 -53234.4805 308.1129 -88401.6513 -53051.2054 308.6516 -12128.4782 116.7910 456528.6820 1.2054 -3.2066 SMD 3990900 -15.0288 -13.8371 -34.5742 0 0 14.9964 PRESSURE: 3990900 -11811.3 53.5756 369.965 53.5756 -11618.1 153.371 383.912 139.701 -13086.3 GPRESSURE: 3990900 803.619 -65.2579 133.684 -60.0466 740.137 134.013 328.082 188.24 -963.092 PRESSAVG: 3990900 735.341 4.1326 115.23 4.1326 446.777 81.6534 126.12 59.3814 -1113.92 GPRESSAVG: 3990900 736.44 -10.9417 118.809 4.08446 458.453 83.4754 121.278 52.5495 -1126.77 ENERGY: 3990900 6406.2347 12209.6082 5038.9399 246.3840 -113589.9525 1349.4671 2.8102 0.0000 35088.1952 -53248.3132 307.4209 -88336.5084 -53065.3470 309.2833 -12171.9102 193.5546 456051.3427 22.7337 22.7083 SMD 3991000 -14.8732 -13.5199 -34.4824 0 0 -17.2462 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3991000 -11643.7 -50.9597 31.7404 -50.9597 -12013.9 81.0804 41.3555 73.7634 -12863.5 GPRESSURE: 3991000 813.289 104.674 60.3456 -275.765 246.336 133.22 102.088 197.013 -1030.51 PRESSAVG: 3991000 790.656 -46.5836 58.6601 -46.5836 423.078 157.974 71.4649 149.194 -1160.37 GPRESSAVG: 3991000 788.917 -48.9243 50.6612 -63.554 416.827 160.988 76.9022 161.193 -1149.15 TIMING: 3991000 CPU: 5237.59, 0.0235348/step Wall: 5237.59, 0.0235348/step, 0.058837 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3991000 6362.0996 12222.1084 5001.2216 256.2261 -113715.6785 1406.6124 2.0733 0.0000 35279.0184 -53186.3187 309.0928 -88465.3371 -53002.3077 308.7743 -12173.6936 9.7052 455299.6583 17.7889 18.8639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3991000 WRITING COORDINATES TO DCD FILE AT STEP 3991000 WRITING COORDINATES TO RESTART FILE AT STEP 3991000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3991000 FINISHED WRITING RESTART VELOCITIES SMD 3991100 -14.95 -13.3998 -34.359 0 0 -60.4325 PRESSURE: 3991100 -11055.9 161.966 28.2315 161.966 -11532.7 95.3013 38.2209 92.4057 -13215.6 GPRESSURE: 3991100 1124.95 -13.6243 44.5492 80.2061 902.811 -25.7226 86.3868 64.556 -972.359 PRESSAVG: 3991100 640.018 -23.6965 68.4966 -23.6965 410.889 10.8582 78.4208 3.66215 -1007.24 GPRESSAVG: 3991100 641.805 -8.26455 70.6044 -18.7461 410.523 2.13119 83.6945 -4.12638 -1008.81 ENERGY: 3991100 6330.1446 12156.8700 5052.7700 237.9877 -113264.7694 1140.2366 2.7178 0.0000 35145.0986 -53198.9442 307.9195 -88344.0427 -53011.7540 308.9302 -11934.7075 351.8002 456109.6203 14.5556 14.5065 SMD 3991200 -14.7388 -14.0493 -34.1628 0 0 -128.959 PRESSURE: 3991200 -11462.8 210.601 65.1709 210.601 -11791 -50.0938 75.2753 -59.8418 -13414.5 GPRESSURE: 3991200 684.145 -122.462 140.723 -23.9155 598.082 -111.77 109.581 -55.283 -1068.22 PRESSAVG: 3991200 669.447 -56.78 87.1205 -56.78 390.305 35.2498 98.6357 31.1224 -1125.34 GPRESSAVG: 3991200 667.996 -62.1867 84.6799 -44.7343 392.86 43.2818 92.8328 32.8074 -1126.85 ENERGY: 3991200 6460.5424 12126.8335 5019.5272 260.2700 -113579.4197 1364.5117 2.5896 0.0000 35186.3781 -53158.7672 308.2812 -88345.1453 -52976.1264 308.1504 -12222.8043 71.3346 455940.3117 -21.8633 -21.9973 SMD 3991300 -14.7877 -14.6607 -34.3483 0 0 -64.8632 PRESSURE: 3991300 -11250 -30.2714 265.506 -30.2714 -11841.4 -27.1117 269.625 -38.4783 -13775 GPRESSURE: 3991300 705.075 -37.0121 179.026 -169.661 123.488 -13.2562 129.386 -75.1513 -1737.17 PRESSAVG: 3991300 797.682 -41.1938 132.705 -41.1938 466.129 56.9641 136.858 45.5534 -1279.87 GPRESSAVG: 3991300 804.174 -44.7679 137.954 -46.8686 460.537 56.6561 135.177 45.0114 -1280.62 ENERGY: 3991300 6378.4209 12216.8542 4999.4013 260.8677 -113245.4695 929.4024 2.7257 0.0000 35311.6263 -53146.1709 309.3785 -88457.7972 -52957.2804 308.7611 -12288.7961 -302.8679 456871.2499 -5.3523 -5.3042 SMD 3991400 -14.7093 -15.0326 -34.3001 0 0 -81.9603 PRESSURE: 3991400 -12077.3 -290.754 248.472 -290.754 -11271.3 -70.7152 257.348 -81.2138 -13733.8 GPRESSURE: 3991400 182.121 188.109 237.839 -72.2136 429.151 -35.1234 185.861 -66.6224 -1488.4 PRESSAVG: 3991400 769.278 -35.993 143.581 -35.993 498.594 119.647 151.02 107.85 -1186.2 GPRESSAVG: 3991400 764.016 -35.8462 152.464 -33.4436 499.891 116.179 133.484 115.274 -1184.85 ENERGY: 3991400 6496.6230 12178.4674 5015.8489 261.7904 -113400.9814 1216.2501 2.2759 0.0000 35095.0476 -53134.6781 307.4810 -88229.7256 -52953.6015 309.2249 -12360.7897 -292.3762 456906.1714 27.2252 26.3517 SMD 3991500 -14.8878 -14.7676 -34.3318 0 0 -71.2892 PRESSURE: 3991500 -11606.5 -318.279 -181.271 -318.279 -11682.7 239.306 -182.616 241.331 -13285.4 GPRESSURE: 3991500 562.998 -130.142 -108.67 -130.007 367.119 101.166 73.3025 140.057 -1001.3 PRESSAVG: 3991500 607.15 -63.8566 124.989 -63.8566 488.105 2.50378 128.079 -2.70527 -1122.62 GPRESSAVG: 3991500 612.946 -64.029 116.224 -59.5976 485.936 0.169348 145.538 -11.0774 -1125.97 ENERGY: 3991500 6376.2770 12178.4488 5013.7125 264.2428 -113442.1978 1247.1200 1.3862 0.0000 35116.9424 -53244.0680 307.6728 -88361.0104 -53058.3679 308.9951 -12191.5291 -23.7266 456402.2492 -9.1206 -9.0291 SMD 3991600 -15.0325 -14.6552 -34.8492 0 0 108.114 PRESSURE: 3991600 -10988.9 -266.21 -252.53 -266.21 -11688.2 82.2125 -259.415 67.612 -13221.1 GPRESSURE: 3991600 763.022 -157.165 -155.603 -146.697 405.91 139.845 -90.4991 20.7183 -1149.38 PRESSAVG: 3991600 697.693 -63 67.2297 -63 376.567 124.786 62.4559 119.713 -1055.01 GPRESSAVG: 3991600 684.66 -60.4615 62.683 -72.2202 380.938 117.912 63.2248 121.736 -1055.79 ENERGY: 3991600 6338.1988 12163.3503 5066.2812 238.4194 -113222.9708 1092.6200 1.4416 0.0000 35098.5363 -53224.1232 307.5115 -88322.6594 -53036.6599 308.1754 -11966.0567 6.5164 456983.1344 6.4172 3.2693 SMD 3991700 -15.2368 -14.266 -34.835 0 0 102.813 PRESSURE: 3991700 -11243.4 -256.799 -128.066 -256.799 -11707.3 16.7637 -135.672 4.17921 -12798.8 GPRESSURE: 3991700 833.397 -267.102 82.7751 -251.256 178.898 149.946 -87.8744 -55.5684 -647.035 PRESSAVG: 3991700 784.892 -90.5684 61.6748 -90.5684 240.599 33.9446 55.1003 23.9749 -1093.3 GPRESSAVG: 3991700 801.86 -96.8256 61.6955 -96.8454 238.632 45.8428 48.7852 20.4463 -1086.89 ENERGY: 3991700 6338.2806 12176.0839 4984.4092 247.3195 -113387.2199 1200.1036 1.5172 0.0000 35108.8205 -53330.6854 307.6016 -88439.5059 -53143.9838 307.1373 -11916.5107 121.7533 456333.1435 -22.6015 -15.4676 SMD 3991800 -15.3035 -14.2342 -34.4833 0 0 -19.6821 PRESSURE: 3991800 -11786.5 293.517 399.461 293.517 -11920.2 37.9761 395.3 39.5816 -12781.1 GPRESSURE: 3991800 746.737 168.37 455.62 167.951 655.489 32.1327 372.569 29.6271 -494.79 PRESSAVG: 3991800 722.841 -99.5624 163.952 -99.5624 301.767 -11.3512 159.582 -14.8191 -1079.11 GPRESSAVG: 3991800 725.552 -89.4299 166.909 -93.9668 314.587 -14.4111 161.414 -20.5348 -1079.03 ENERGY: 3991800 6377.0294 12222.3163 5035.5079 255.0427 -113791.5061 1491.5094 2.1647 0.0000 35115.4521 -53292.4837 307.6598 -88407.9357 -53108.0363 307.9376 -12162.6018 302.4784 455478.9590 -18.1664 -12.9648 SMD 3991900 -15.3658 -14.1827 -34.4769 0 0 -22.2731 PRESSURE: 3991900 -12109.9 -78.3204 573.544 -78.3204 -12085.8 105.908 577.147 103.848 -13330.6 GPRESSURE: 3991900 534.17 -199.312 449.296 -14.0372 408.86 297.946 475.732 231.528 -836.813 PRESSAVG: 3991900 883.956 -53.5132 163.062 -53.5132 374.581 49.6359 162.42 50.1681 -1175.81 GPRESSAVG: 3991900 872.897 -60.9409 160.961 -53.2536 366.554 47.8488 166.343 49.113 -1181.86 ENERGY: 3991900 6460.5769 12257.6207 4990.9517 242.0747 -113677.4921 1461.4294 2.1647 0.0000 35044.2818 -53218.3923 307.0362 -88262.6741 -53031.0022 308.3653 -12508.7633 35.4057 456078.6893 27.5757 19.1960 SMD 3992000 -15.0816 -13.9308 -34.5956 0 0 18.6131 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3992000 -11436 -45.8515 283.856 -45.8515 -11695 -313.716 292.846 -329.061 -13588.6 GPRESSURE: 3992000 913.391 -102.967 177.394 -121.999 690.416 -66.9864 279.126 -86.5724 -1210.27 PRESSAVG: 3992000 695.53 -131.332 165.205 -131.332 322.548 56.7238 170.993 47.0783 -1070.6 GPRESSAVG: 3992000 685.838 -132.868 163.103 -129.422 314.237 54.0751 174.968 65.9131 -1068.82 TIMING: 3992000 CPU: 5261.08, 0.0234876/step Wall: 5261.08, 0.0234876/step, 0.0521948 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3992000 6272.4065 12210.0367 5018.4169 272.8862 -113366.4862 1269.9885 1.5147 0.0000 35083.4928 -53237.7439 307.3797 -88321.2368 -53048.6901 308.2249 -12239.8628 131.1776 455956.8629 -17.5084 -22.9150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3992000 WRITING COORDINATES TO DCD FILE AT STEP 3992000 WRITING COORDINATES TO RESTART FILE AT STEP 3992000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3992000 FINISHED WRITING RESTART VELOCITIES SMD 3992100 -15.1731 -14.127 -34.6336 0 0 31.4727 PRESSURE: 3992100 -11978.2 -89.2034 82.4878 -89.2034 -12555.8 -269.876 103.377 -269.514 -13943.7 GPRESSURE: 3992100 162.696 -369.607 42.7244 -104.339 -280.302 2.15536 -46.3225 -256.725 -1853.33 PRESSAVG: 3992100 741.166 -26.7872 118.269 -26.7872 356.284 -71.2531 131.485 -82.6445 -1065.06 GPRESSAVG: 3992100 748.831 -21.3058 124.554 -25.4149 356.778 -75.2687 127.871 -94.3698 -1065 ENERGY: 3992100 6445.6889 12259.3669 5001.9696 241.2380 -113208.9691 896.3137 3.1734 0.0000 35100.0648 -53261.1538 307.5249 -88361.2186 -53073.9834 308.6030 -12825.9158 -656.9801 456558.7025 10.7983 13.5351 SMD 3992200 -14.9295 -14.2727 -34.4639 0 0 -27.8231 PRESSURE: 3992200 -11685.1 127.905 205.581 127.905 -11959.2 -419.466 227.756 -424.406 -13440.1 GPRESSURE: 3992200 377 -75.0673 166.528 -8.73093 303.184 -163.906 284.452 -96.3028 -1341.56 PRESSAVG: 3992200 735.323 -50.1466 228.748 -50.1466 311.434 -114.653 250.44 -118.201 -1047.15 GPRESSAVG: 3992200 729.912 -53.6303 221.462 -52.0308 317.195 -103.36 249.081 -108.819 -1048.79 ENERGY: 3992200 6410.8558 12161.1318 4983.1342 244.3435 -113540.7745 1265.7620 2.9767 0.0000 35078.1651 -53394.4053 307.3331 -88472.5704 -53209.6248 308.7095 -12361.4850 -220.4601 456553.3211 -0.1308 -0.5611 LDB: ============= START OF LOAD BALANCING ============== 5273.97 LDB: ============== END OF LOAD BALANCING =============== 5273.98 SMD 3992300 -14.3058 -14.3469 -34.2958 0 0 -86.5766 PRESSURE: 3992300 -11098.3 -59.9524 275.326 -59.9524 -11753.1 -192.459 292.862 -208.489 -12879.2 GPRESSURE: 3992300 954.536 -304.06 94.7334 -90.2316 486.762 -44.3313 311.117 -72.9266 -752.596 PRESSAVG: 3992300 640.633 -11.762 222.284 -11.762 379.983 -18.7833 240.721 -29.8571 -1051.31 GPRESSAVG: 3992300 645.391 0.450551 226.437 -7.91592 377.001 -15.1443 243.48 -43.7338 -1047.78 ENERGY: 3992300 6394.8374 12272.5414 5028.8983 249.7062 -113715.3923 1453.5163 2.3425 0.0000 34918.6870 -53394.8632 305.9358 -88313.5502 -53215.1494 307.6596 -11910.1969 229.5672 455381.8339 -10.2297 -8.4641 LDB: ============= START OF LOAD BALANCING ============== 5276.3 LDB: TIME 5276.3 LOAD: AVG 1.62986 MAX 1.70956 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.34099 LDB: TIME 5276.3 LOAD: AVG 1.62986 MAX 1.70956 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.34099 LDB: ============== END OF LOAD BALANCING =============== 5276.3 SMD 3992400 -13.6948 -14.4347 -34.6394 0 0 32.4336 PRESSURE: 3992400 -11059.8 112.396 426.485 112.396 -11938.4 -337.087 443.911 -354.554 -12482 GPRESSURE: 3992400 773.479 -46.4891 427.955 -200.755 79.9213 -194.295 282.331 -18.453 -536.514 PRESSAVG: 3992400 700.789 -34.3917 99.7904 -34.3917 208.841 -44.1185 114.65 -60.9397 -951.355 GPRESSAVG: 3992400 710.168 -41.3678 95.2345 -41.2165 213.215 -40.9614 109.995 -52.4482 -953.667 ENERGY: 3992400 6453.3009 12081.9794 5007.1035 247.0246 -113919.6001 1580.0816 2.8888 0.0000 35238.1069 -53309.1144 308.7344 -88547.2213 -53124.9874 308.3331 -11826.7177 105.6285 456123.2219 -13.9083 -10.0951 SMD 3992500 -13.1238 -14.3768 -34.6552 0 0 37.6029 PRESSURE: 3992500 -11525.5 -122.545 417.921 -122.545 -11928.5 -385.422 422.156 -405.633 -13422.2 GPRESSURE: 3992500 544.934 -165.675 371.084 -118.069 212.701 -284.076 223.801 -109.871 -1266.13 PRESSAVG: 3992500 594.631 -45.6342 177.134 -45.6342 397.129 -33.7295 188.862 -48.5645 -932.2 GPRESSAVG: 3992500 595.221 -46.9331 187.956 -38.1324 399.004 -35.9788 180.363 -52.3957 -928.797 ENERGY: 3992500 6396.2224 12346.5553 5014.1170 238.9666 -113746.8472 1249.2465 2.1066 0.0000 35137.1495 -53362.4832 307.8499 -88499.6327 -53173.8203 308.2140 -12292.0822 -169.4972 456487.3364 19.8532 21.8092 SMD 3992600 -13.035 -14.1005 -34.3017 0 0 -85.5541 PRESSURE: 3992600 -11742 181.693 460.489 181.693 -12292.6 -232.815 467.911 -245.703 -13623.7 GPRESSURE: 3992600 517.478 114.881 121.69 174.936 83.6488 -119.552 339.149 283.703 -1429.38 PRESSAVG: 3992600 730.942 -62.1044 205.199 -62.1044 298.138 -30.8952 207.352 -45.7422 -954.403 GPRESSAVG: 3992600 723.316 -71.8617 202.217 -53.1301 296.926 -32.3443 225.895 -38.9291 -955.797 ENERGY: 3992600 6480.9812 12181.4355 4995.5563 227.1463 -113934.5492 1482.1252 1.1414 0.0000 35178.0403 -53388.1230 308.2081 -88566.1633 -53208.4446 308.9156 -12552.7747 -276.0835 456131.9414 24.8923 21.4818 SMD 3992700 -13.6997 -14.2385 -34.8477 0 0 103.754 PRESSURE: 3992700 -11635.4 -238.662 165.921 -238.662 -12146 -290.845 169.319 -307.898 -12982.9 GPRESSURE: 3992700 782.444 -135.383 -20.0958 -86.2099 494.871 -224.85 25.9719 -295.429 -1118.71 PRESSAVG: 3992700 666.269 -33.8882 162.378 -33.8882 407.754 -77.789 166.61 -92.1651 -1032.11 GPRESSAVG: 3992700 669.963 -35.5244 158.075 -33.7053 405.559 -81.9648 157.42 -94.8679 -1031.23 ENERGY: 3992700 6412.7236 12169.6759 4994.9036 258.3005 -113878.7749 1496.7415 1.0982 0.0000 35181.8673 -53363.4643 308.2416 -88545.3316 -53176.1538 308.9706 -12254.7612 52.8686 455912.7187 13.9701 14.7653 SMD 3992800 -13.7267 -14.1063 -35.2423 0 0 240.515 PRESSURE: 3992800 -11412.3 -18.4019 179.784 -18.4019 -12685.2 -118.392 179.247 -125.015 -13365.4 GPRESSURE: 3992800 632.933 120.815 134.698 101.209 123.45 -223.988 107.444 -286.427 -1263.7 PRESSAVG: 3992800 735.905 -88.1303 187.155 -88.1303 238.804 -80.2623 188.597 -94.352 -1007.75 GPRESSAVG: 3992800 732.871 -79.8643 195.99 -100.138 241.227 -78.8878 185.337 -95.0828 -1013.61 ENERGY: 3992800 6337.5690 12355.4965 5046.7072 263.3326 -113959.7347 1262.4993 0.4271 0.0000 35249.3971 -53444.3059 308.8333 -88693.7030 -53255.5015 308.6258 -12487.6145 -169.1064 456228.6876 -11.0122 -13.1708 SMD 3992900 -13.8376 -14.0231 -35.1497 0 0 208.002 PRESSURE: 3992900 -11477.7 -133.478 124.572 -133.478 -12030.6 -28.5787 124.403 -33.4627 -13055 GPRESSURE: 3992900 734.188 6.81108 233.619 -106.936 382.045 106.763 146.013 -89.3289 -775.983 PRESSAVG: 3992900 796.491 -21.1563 143.667 -21.1563 364.98 -124.384 146.529 -128.206 -1091.92 GPRESSAVG: 3992900 796.14 -26.8628 123.782 -21.6648 351.407 -121.497 153.696 -127.149 -1080.02 ENERGY: 3992900 6373.3747 12256.1875 5011.7820 228.6181 -113722.5628 1361.6495 0.5446 0.0000 35055.8275 -53434.5789 307.1374 -88490.4063 -53238.4061 308.2276 -12187.7845 113.4166 455872.4894 23.1821 22.5103 SMD 3993000 -13.9845 -13.7108 -34.9955 0 0 154.077 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3993000 -11585.4 -278.788 121.085 -278.788 -12333.4 -4.48394 126.78 -5.06815 -13203.3 GPRESSURE: 3993000 614.184 -128.12 27.9495 -140.537 -64.8996 29.5887 81.3652 59.7522 -1104.9 PRESSAVG: 3993000 806.45 -45.0348 93.4563 -45.0348 295.956 -50.8384 96.0271 -53.1311 -1093.94 GPRESSAVG: 3993000 807.349 -29.3569 102.317 -50.0136 296.846 -49.8077 104.369 -55.0362 -1096.18 TIMING: 3993000 CPU: 5284.54, 0.023461/step Wall: 5284.54, 0.023461/step, 0.0456186 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3993000 6461.2293 12183.7512 5048.0870 241.3727 -113702.3690 1273.4494 0.9200 0.0000 34983.9193 -53509.6401 306.5073 -88493.5594 -53327.5179 308.1141 -12374.0362 -185.2050 456080.3261 2.8235 2.6730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3993000 WRITING COORDINATES TO DCD FILE AT STEP 3993000 WRITING COORDINATES TO RESTART FILE AT STEP 3993000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3993000 FINISHED WRITING RESTART VELOCITIES SMD 3993100 -14.1906 -13.3414 -34.5798 0 0 9.32288 PRESSURE: 3993100 -10860.1 174.469 295.396 174.469 -11766.6 -124.502 303.923 -121.367 -13611.7 GPRESSURE: 3993100 899.059 -80.0766 158.941 -172.15 449.724 73.7211 277.863 38.4765 -1261.4 PRESSAVG: 3993100 775.644 14.6105 117.969 14.6105 293.871 63.5898 124.388 63.0326 -1059.97 GPRESSAVG: 3993100 774.814 -6.54907 117.949 22.4577 295.005 63.828 106.228 56.2167 -1058.73 ENERGY: 3993100 6421.7186 12113.2847 5036.4387 259.6457 -113949.3874 1458.6703 1.2728 0.0000 35183.0556 -53475.3011 308.2521 -88658.3567 -53290.8045 308.0368 -12079.4458 29.1288 456132.9436 3.1805 3.6951 SMD 3993200 -13.6392 -13.095 -34.955 0 0 139.319 PRESSURE: 3993200 -11455.2 -142.441 344.151 -142.441 -11708.7 124.222 355.784 122.496 -13389 GPRESSURE: 3993200 683.698 -177.959 240.404 -85.9857 117.766 135.369 165.018 338.714 -1340.57 PRESSAVG: 3993200 836.22 3.75339 154.854 3.75339 339.01 -38.9074 163.733 -38.7664 -1277.48 GPRESSAVG: 3993200 838.262 7.5295 160.108 -5.1742 344.574 -49.5603 177.401 -32.5856 -1284.46 ENERGY: 3993200 6432.3522 12228.5643 5086.8369 252.0935 -113796.9110 1293.3757 2.0604 0.0000 34934.9655 -53566.6626 306.0784 -88501.6280 -53375.7131 307.6869 -12184.3155 -179.7015 456810.8073 -34.0819 -33.8757 SMD 3993300 -13.2631 -13.2345 -35.0504 0 0 172.115 PRESSURE: 3993300 -11297 271.988 325.35 271.988 -11771.5 -77.2243 337.886 -81.6759 -13360.2 GPRESSURE: 3993300 798.451 202.992 261.17 210.323 181.633 -57.6852 97.1812 -114.653 -1202.56 PRESSAVG: 3993300 727.727 -71.2141 179.463 -71.2141 326.434 -102.805 190.989 -104.572 -1128.74 GPRESSAVG: 3993300 737.064 -59.5514 173.568 -64.4757 325.01 -109.729 184.433 -102.475 -1126.95 ENERGY: 3993300 6422.9827 12089.6714 5082.8617 252.1787 -113883.5619 1253.3241 3.1237 0.0000 35153.7681 -53625.6515 307.9955 -88779.4196 -53436.4443 307.4728 -12142.9005 -74.1598 456157.3712 -24.8589 -21.6257 SMD 3993400 -13.5821 -14.1706 -34.8233 0 0 92.8734 PRESSURE: 3993400 -11950.3 198.662 368.988 198.662 -12005.9 -48.7329 381.166 -53.2522 -13819.7 GPRESSURE: 3993400 395.376 86.9709 211.099 35.37 52.8246 40.9591 75.446 57.0523 -1493.44 PRESSAVG: 3993400 741.005 -36.8034 212.877 -36.8034 457.999 -67.633 225.119 -70.4495 -1217.44 GPRESSAVG: 3993400 741.422 -39.1287 213.843 -37.7625 457.022 -63.3555 227.986 -66.7025 -1213.05 ENERGY: 3993400 6436.6655 12170.5732 5049.2826 234.2695 -113829.3395 1253.8189 1.7359 0.0000 34873.6613 -53809.3325 305.5413 -88682.9939 -53619.4327 306.9770 -12591.9961 -348.4144 455258.9358 -6.1453 -4.8680 SMD 3993500 -13.8345 -14.1286 -34.08 0 0 -165.717 PRESSURE: 3993500 -11610.5 42.1268 185.398 42.1268 -12302.1 -152.429 203.476 -145.301 -13542.8 GPRESSURE: 3993500 773.857 102.485 141.927 61.1487 359.809 77.1268 269.67 306.452 -1144.85 PRESSAVG: 3993500 753.548 -87.7795 50.5307 -87.7795 314.059 -77.1396 64.1471 -77.5418 -1103.87 GPRESSAVG: 3993500 745.053 -100.141 52.8453 -78.1822 321.696 -73.5987 54.5718 -79.5489 -1102.12 ENERGY: 3993500 6459.2796 12094.6481 5039.1358 250.8558 -114129.7315 1395.6586 2.6920 0.0000 35124.9439 -53762.5178 307.7429 -88887.4616 -53581.8326 307.1102 -12485.1411 -3.7280 455306.4365 -12.0894 -11.7903 SMD 3993600 -13.7153 -13.964 -34.3244 0 0 -81.1583 PRESSURE: 3993600 -11238.3 5.33398 -179.286 5.33398 -12018.2 -198.434 -162.373 -204.872 -12984 GPRESSURE: 3993600 1023.67 -18.6468 133.576 83.38 457.547 22.0563 178.981 -15.243 -771.659 PRESSAVG: 3993600 819.43 -124.995 143.212 -124.995 320.1 -45.5747 160.994 -43.6765 -1152.65 GPRESSAVG: 3993600 818.618 -104.146 142.685 -139.89 321.756 -54.0227 166.601 -30.427 -1160.53 ENERGY: 3993600 6405.7923 12257.4505 5027.3949 252.9627 -113555.9518 1138.2425 1.5414 0.0000 34749.6630 -53722.9045 304.4549 -88472.5675 -53540.5351 306.2985 -12080.1506 236.5197 455046.8284 -4.3719 -6.7185 SMD 3993700 -13.2643 -14.0035 -34.562 0 0 1.03449 PRESSURE: 3993700 -12132.5 -174.08 273.901 -174.08 -12001.7 -53.8185 287.244 -52.5811 -13510.3 GPRESSURE: 3993700 341.227 -173.118 162.089 -137.668 130.109 -30.059 205.741 -42.2216 -1264.42 PRESSAVG: 3993700 772.734 -84.5168 126.252 -84.5168 236.009 -72.6724 140.157 -75.6489 -1047.09 GPRESSAVG: 3993700 776.668 -87.0955 122.924 -71.37 234.844 -74.3858 139.554 -91.7193 -1043.65 ENERGY: 3993700 6461.5441 12087.9399 5041.3897 239.3758 -113508.1187 1177.4367 1.3856 0.0000 34846.2675 -53652.7793 305.3013 -88499.0469 -53469.9552 307.1266 -12548.1860 -264.3615 455722.2392 -12.7838 -10.7130 SMD 3993800 -13.2218 -13.9581 -34.1836 0 0 -130.759 PRESSURE: 3993800 -11635 378.306 110.464 378.306 -12402.4 53.7649 119.002 56.3529 -12949.7 GPRESSURE: 3993800 917.013 136.085 55.5066 220.535 141.925 120.213 179.353 -33.6331 -1020.58 PRESSAVG: 3993800 823.995 -11.8973 18.9895 -11.8973 294.659 69.1003 30.2201 69.6232 -1188.91 GPRESSAVG: 3993800 819.742 -26.4708 16.5472 -11.9195 287.325 65.4892 32.8846 67.4555 -1185.52 ENERGY: 3993800 6322.9947 12170.2337 5065.3277 241.9185 -113488.5269 1204.3540 0.5185 0.0000 34894.8395 -53588.3403 305.7269 -88483.1798 -53403.1180 306.8613 -12329.0504 12.7857 454953.3175 -23.4184 -26.1525 SMD 3993900 -13.7747 -14.007 -34.103 0 0 -159.097 PRESSURE: 3993900 -11849.6 -364.961 178.977 -364.961 -12538 39.5602 190.225 45.0614 -12999.4 GPRESSURE: 3993900 515.918 -145.378 117.844 -185.6 64.8665 -95.9432 199.458 70.2857 -967.227 PRESSAVG: 3993900 742.451 -112.246 75.6607 -112.246 325.408 39.2163 85.1647 41.685 -1084.72 GPRESSAVG: 3993900 738.302 -99.4877 74.7457 -111.266 334.979 49.8249 90.9535 40.4791 -1092.11 ENERGY: 3993900 6418.2249 12206.7928 4961.2104 263.3911 -113730.6324 1146.5410 1.1994 0.0000 35139.1214 -53594.1514 307.8671 -88733.2728 -53408.0420 307.0041 -12462.3368 -128.8142 454320.3486 -5.6219 -6.2774 SMD 3994000 -14.0551 -14.1474 -34.1149 0 0 -155.33 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3994000 -11214.9 -267.14 191.853 -267.14 -12182.1 379.519 204.684 377.69 -13323.9 GPRESSURE: 3994000 958.375 -264.58 288.866 -133.514 270.234 326.918 23.4434 243.836 -1154.45 PRESSAVG: 3994000 781.019 -93.217 219.227 -93.217 350.965 51.2774 230.59 55.6028 -1089.23 GPRESSAVG: 3994000 783.246 -97.8543 230.761 -99.5847 342.877 52.5275 221.583 52.2571 -1080.77 TIMING: 3994000 CPU: 5307.96, 0.0234175/step Wall: 5307.96, 0.0234175/step, 0.0390291 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3994000 6377.2101 12161.9283 5034.1694 222.7377 -113434.7642 1093.1655 1.2303 0.0000 35069.4328 -53474.8900 307.2566 -88544.3228 -53289.7338 307.3095 -12240.2781 24.7208 455017.6345 14.2500 15.1182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3994000 WRITING COORDINATES TO DCD FILE AT STEP 3994000 WRITING COORDINATES TO RESTART FILE AT STEP 3994000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3994000 FINISHED WRITING RESTART VELOCITIES SMD 3994100 -14.2348 -14.0787 -34.2748 0 0 -100.125 PRESSURE: 3994100 -11228.2 -189.105 79.9205 -189.105 -11934.6 203.308 88.4934 207.113 -12951.7 GPRESSURE: 3994100 752.795 125.143 69.5648 -87.4305 366.661 238.318 40.9056 20.2958 -873.827 PRESSAVG: 3994100 741.096 -80.44 122.545 -80.44 255.448 14.6623 133.235 16.7693 -1020.28 GPRESSAVG: 3994100 743.589 -72.8843 119 -83.3147 252.24 11.2309 130.476 26.4028 -1026.78 ENERGY: 3994100 6402.9279 12240.4040 5029.2231 246.7502 -113653.8507 1200.8089 1.6262 0.0000 34962.9823 -53569.1280 306.3239 -88532.1103 -53382.4312 307.4985 -12038.1485 81.8765 455037.0765 -7.9111 -10.3164 SMD 3994200 -14.4707 -14.0685 -34.6504 0 0 30.0085 PRESSURE: 3994200 -11313.5 -57.1555 -41.3919 -57.1555 -11998.6 -180.62 -37.7794 -173.828 -13286.4 GPRESSURE: 3994200 992.529 104.348 187.053 -63.2884 350.76 -144.396 30.7282 -81.5477 -1344.29 PRESSAVG: 3994200 774.798 -192.04 162.176 -192.04 328.782 57.7987 167.126 63.0576 -1098.15 GPRESSAVG: 3994200 778.573 -197.432 160.967 -184.962 334.046 59.0189 170.776 58.9872 -1095.68 ENERGY: 3994200 6338.4510 12050.1839 4968.8819 235.8801 -113608.6483 1216.2349 2.1716 0.0000 35241.9673 -53554.8776 308.7682 -88796.8449 -53366.8784 307.1618 -12199.4604 -0.3325 454768.8949 1.8110 5.6478 SMD 3994300 -14.9169 -14.2105 -34.8191 0 0 88.2821 PRESSURE: 3994300 -11368.5 -313.56 285.87 -313.56 -11934.5 -394.451 293.609 -399.89 -13359 GPRESSURE: 3994300 867.334 -307.789 234.102 -500.851 69.082 -260.12 197.183 -156.225 -1145.8 PRESSAVG: 3994300 803.591 -66.0464 254.912 -66.0464 339.533 -51.8167 261.28 -51.028 -1016.65 GPRESSAVG: 3994300 806.138 -64.8596 243.424 -66.7245 341.389 -34.2864 259.724 -60.3638 -1013.69 ENERGY: 3994300 6394.5690 12293.8135 4967.0737 249.2228 -113795.5878 1207.8522 2.6569 0.0000 35140.2449 -53540.1546 307.8770 -88680.3996 -53350.2402 307.6619 -12220.6663 -69.7945 454824.9099 42.1583 44.6114 SMD 3994400 -14.7345 -13.6911 -34.3516 0 0 -74.4958 PRESSURE: 3994400 -11953.1 -121.418 377.163 -121.418 -11883.9 249.858 394.252 244.127 -13846.7 GPRESSURE: 3994400 383.665 -219.694 265.985 -192.083 292.317 182.722 302.727 166.923 -1346.7 PRESSAVG: 3994400 786.5 -164.697 198.029 -164.697 283.015 45.4044 211.123 43.3551 -1020.04 GPRESSAVG: 3994400 783.353 -171 204.479 -178.842 283.899 35.6777 205.423 47.0454 -1018.94 ENERGY: 3994400 6408.0732 12197.9456 5028.0257 265.3102 -113771.6818 1330.9966 4.7441 0.0000 34954.7279 -53581.8584 306.2516 -88536.5862 -53398.1007 307.2660 -12561.2112 -223.5718 455055.1999 16.4924 16.1024 SMD 3994500 -14.9708 -13.9561 -34.3521 0 0 -74.6434 PRESSURE: 3994500 -11901.6 -459.135 117.135 -459.135 -12025.5 -13.6593 126.132 -9.13184 -13676.9 GPRESSURE: 3994500 519.043 -329.294 77.3069 -473.586 178.714 -52.3022 215.451 -76.8185 -1261.08 PRESSAVG: 3994500 685.816 -75.2061 208.492 -75.2061 418.457 80.4703 221.058 79.1396 -1094.26 GPRESSAVG: 3994500 684.656 -73.7666 205.429 -57.6653 423.418 69.8987 226.336 78.9947 -1089.05 ENERGY: 3994500 6343.2802 12226.4558 4945.7498 239.0373 -113643.0953 1298.4746 2.6155 0.0000 35038.1325 -53549.3494 306.9823 -88587.4819 -53364.6790 307.6052 -12534.6925 -187.7752 455829.6150 3.3373 6.3401 SMD 3994600 -14.9653 -13.8761 -34.3916 0 0 -61.282 PRESSURE: 3994600 -11675.6 60.9823 -84.4692 60.9823 -12304.6 23.418 -78.4264 27.4687 -12969.7 GPRESSURE: 3994600 803.653 -158.291 -112.432 21.889 171.831 32.3113 -142.119 77.4241 -751.712 PRESSAVG: 3994600 713.47 -122.847 124.795 -122.847 406.667 72.0503 132.224 75.5865 -1093.84 GPRESSAVG: 3994600 710.924 -121.916 127.519 -123.479 397.158 78.5215 140.298 73.3059 -1099.18 ENERGY: 3994600 6434.1771 12139.4765 4952.1855 226.6777 -113719.3220 1384.1903 1.8525 0.0000 34962.5236 -53618.2389 306.3199 -88580.7624 -53435.7682 307.4578 -12316.6269 74.5907 454830.2721 8.7641 2.9684 SMD 3994700 -14.9725 -14.3948 -34.7532 0 0 63.9899 PRESSURE: 3994700 -11887.2 -93.1369 1.62659 -93.1369 -12391.1 -205.885 -3.67946 -210.116 -13901.8 GPRESSURE: 3994700 478.212 -75.888 -39.964 -57.0314 103.307 2.81845 -17.0731 -51.3539 -1332.62 PRESSAVG: 3994700 656.465 -92.7547 97.8077 -92.7547 303.71 89.4312 97.5405 93.4044 -935.371 GPRESSAVG: 3994700 651.699 -93.7013 107.285 -98.3338 307.22 91.2347 78.3911 106.362 -939.968 ENERGY: 3994700 6399.2264 12201.5661 5012.0170 253.7062 -113606.0461 1164.5930 1.0451 0.0000 34970.5257 -53603.3666 306.3900 -88573.8923 -53409.8380 307.5017 -12726.6916 -250.3684 455894.0889 8.2680 6.3168 SMD 3994800 -14.5578 -14.4127 -35.0177 0 0 155.524 PRESSURE: 3994800 -11170.2 -349.527 133.716 -349.527 -11789.5 -162.966 129.476 -169.35 -12837.3 GPRESSURE: 3994800 1072.74 -371.683 48.3592 -87.0497 386.717 -83.7919 118.152 -102.323 -593.778 PRESSAVG: 3994800 704.953 -128.382 -63.9394 -128.382 325.723 33.3642 -70.497 24.8879 -1051.75 GPRESSAVG: 3994800 711.598 -126.667 -66.7759 -122.249 318.747 35.7662 -58.7317 18.937 -1054.47 ENERGY: 3994800 6390.9266 12287.3627 4948.7219 240.8768 -113937.2970 1450.6567 1.8191 0.0000 35083.1310 -53533.8021 307.3766 -88616.9331 -53353.1422 307.4608 -11932.3582 288.5604 454645.8650 -7.0260 -8.0406 SMD 3994900 -14.7834 -14.3542 -34.7665 0 0 67.9148 PRESSURE: 3994900 -11256.2 -49.4788 23.2714 -49.4788 -12432.9 -205.34 20.4782 -209.985 -12869.4 GPRESSURE: 3994900 484.475 9.71317 105.153 -60.9157 14.3334 -180.864 161.65 53.1966 -1047.79 PRESSAVG: 3994900 843.15 -257.042 43.2887 -257.042 280.35 65.1736 41.0307 59.5913 -1093.93 GPRESSAVG: 3994900 836.092 -250.345 45.88 -264.528 285.518 71.9281 48.3777 56.9447 -1099.65 ENERGY: 3994900 6396.6947 12104.6620 4977.2488 245.5541 -113683.4371 1280.2710 2.1266 0.0000 35099.5116 -53577.3684 307.5201 -88676.8800 -53390.6368 307.4859 -12186.1700 -182.9931 456239.4853 9.8549 7.3207 SMD 3995000 -15.0711 -14.5753 -34.5455 0 0 -9.21544 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3995000 -10291.2 -549.893 175.415 -549.893 -11449 169.742 178.574 173.535 -12394.7 GPRESSURE: 3995000 1353.09 -223.496 -40.5671 -298.922 837.267 232.896 137.186 176.672 -575.763 PRESSAVG: 3995000 798.332 -177.583 143.516 -177.583 274.584 -10.5173 141.557 -10.4042 -1060.5 GPRESSAVG: 3995000 804.223 -184.258 145.265 -170.667 279.617 -26.4118 132.182 -7.19117 -1055.86 TIMING: 3995000 CPU: 5331.37, 0.0234068/step Wall: 5331.37, 0.0234068/step, 0.0325094 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3995000 6308.4649 12210.1083 4963.7775 243.8832 -114022.2154 1540.4292 1.7719 0.0000 35181.5720 -53572.2085 308.2391 -88753.7805 -53382.9817 308.2831 -11378.2829 538.1996 455079.6329 4.1371 9.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3995000 WRITING COORDINATES TO DCD FILE AT STEP 3995000 WRITING COORDINATES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART VELOCITIES SMD 3995100 -15.1724 -14.7933 -34.3235 0 0 -86.664 PRESSURE: 3995100 -11306.9 -333.798 261.426 -333.798 -12210.3 204.9 273.333 209.821 -13007.7 GPRESSURE: 3995100 688.69 -202.673 207.419 -175.385 -103.177 -43.5251 117.739 129.664 -1155.5 PRESSAVG: 3995100 769.918 -135.666 159.1 -135.666 314.196 -19.2389 168.247 -13.6961 -1044.34 GPRESSAVG: 3995100 780.615 -128.391 148.47 -142.715 312.266 -8.5076 173.898 -16.0688 -1039.77 ENERGY: 3995100 6346.6260 12146.3509 5051.9049 249.1971 -113600.0896 1159.2693 2.0759 0.0000 35064.9674 -53579.6980 307.2174 -88644.6654 -53388.7586 307.0686 -12174.9852 -189.9971 456729.3615 13.2568 17.7019 SMD 3995200 -15.3685 -14.2948 -34.3064 0 0 -92.9639 PRESSURE: 3995200 -11792.4 -220.358 82.6121 -220.358 -12272.1 208.058 93.0739 208.698 -12608.2 GPRESSURE: 3995200 608.714 -95.9383 78.3591 -111.672 269.606 125.565 9.18849 155.486 -746.62 PRESSAVG: 3995200 698.793 -155.441 179.68 -155.441 273.419 133.09 191.621 135.669 -1041.12 GPRESSAVG: 3995200 694.841 -168.471 179.379 -154.573 274.68 122.45 191.444 149.4 -1035.86 ENERGY: 3995200 6355.6869 12156.0697 4960.0336 248.6247 -113546.0922 1343.8051 2.0522 0.0000 34955.8918 -53523.9282 306.2618 -88479.8200 -53344.7510 306.7224 -12224.2356 43.8999 456189.1288 -22.9699 -22.1145 SMD 3995300 -15.2497 -13.6024 -34.331 0 0 -84.7575 PRESSURE: 3995300 -11671.9 -324.758 97.7361 -324.758 -11845.4 -13.332 105.486 -10.4698 -13150 GPRESSURE: 3995300 1031.85 -67.4151 40.1559 -3.80135 472.894 -44.6489 187.951 -13.5818 -787.609 PRESSAVG: 3995300 758.671 -220.396 208.45 -220.396 377.687 109.688 219.023 112.889 -1019.04 GPRESSAVG: 3995300 753.212 -212.546 219.06 -221.107 388.133 112.697 215.117 108.228 -1029.16 ENERGY: 3995300 6350.0861 12272.1835 4961.9667 267.0816 -114026.1324 1534.1889 2.3030 0.0000 35240.8835 -53397.4389 308.7587 -88638.3225 -53206.9479 307.8869 -12222.4257 239.0443 455896.6350 39.1059 37.3949 SMD 3995400 -14.9048 -13.4273 -34.1702 0 0 -140.97 PRESSURE: 3995400 -11745.1 34.5212 880.515 34.5212 -11860.7 -123.459 893.018 -121.089 -13816.6 GPRESSURE: 3995400 557.42 179.447 551.961 142.065 565.61 29.1994 556.513 25.5515 -1470.6 PRESSAVG: 3995400 716.973 -87.6378 263.001 -87.6378 334.86 -16.8537 272.9 -11.5605 -1074.86 GPRESSAVG: 3995400 712.885 -82.6886 247.675 -83.2156 330.565 -15.9838 276.578 -1.85585 -1068.25 ENERGY: 3995400 6498.6162 12189.1950 4995.2572 254.6388 -113622.8794 1346.5881 2.3941 0.0000 34952.8651 -53383.3248 306.2353 -88336.1899 -53202.2262 308.1453 -12474.1326 -115.8548 456865.4381 -7.6748 -8.2681 SMD 3995500 -14.684 -13.5445 -34.6999 0 0 42.678 PRESSURE: 3995500 -11893.2 -486.96 142.239 -486.96 -12562.5 -118.901 152.684 -115.024 -14148.4 GPRESSURE: 3995500 581.81 -209.219 245.367 -217.841 76.5071 85.5195 198.199 15.5577 -1498.4 PRESSAVG: 3995500 646.402 -109.207 358.081 -109.207 379.931 131.203 368.383 134.467 -1104.07 GPRESSAVG: 3995500 639.922 -108.154 367.892 -103.418 383.572 129.546 363.945 122.297 -1107.08 ENERGY: 3995500 6536.5315 12297.3637 4969.8362 231.2383 -113678.8150 1207.3578 2.2600 0.0000 35082.6894 -53351.5380 307.3727 -88434.2274 -53169.7427 307.6716 -12868.0235 -280.0285 455104.2803 -25.9113 -27.8636 SMD 3995600 -14.1939 -13.6873 -34.2404 0 0 -117.279 PRESSURE: 3995600 -12140.5 -433.565 -31.5436 -433.565 -12715.5 332.318 -22.3833 342.784 -14033 GPRESSURE: 3995600 263.079 -81.5297 225.275 -243.352 -37.0985 221.339 84.1766 363.393 -1484.06 PRESSAVG: 3995600 691.222 -70.7856 197.569 -70.7856 521.826 76.1122 209.226 81.4632 -1178.81 GPRESSAVG: 3995600 696.966 -77.6514 196.119 -70.8259 504.228 81.5582 213.028 78.3442 -1179.66 ENERGY: 3995600 6501.8910 12121.6244 4949.7755 235.2121 -113629.8430 1270.4606 1.0440 0.0000 35187.9233 -53361.9120 308.2947 -88549.8354 -53178.3885 308.6551 -12963.0092 -419.3614 454687.3505 11.4114 7.1778 SMD 3995700 -13.4616 -14.0191 -34.542 0 0 -12.8498 PRESSURE: 3995700 -11290.5 123.129 303.004 123.129 -11479.6 17.9625 313.699 29.0912 -13175.7 GPRESSURE: 3995700 734.849 165.45 298.495 83.287 633.112 29.4103 348.493 -69.8444 -1060.04 PRESSAVG: 3995700 714.768 -72.8934 201.06 -72.8934 498.335 90.3597 208.766 100.462 -1225.81 GPRESSAVG: 3995700 714.729 -79.5237 193.148 -79.0182 500.983 80.6656 207.616 98.1307 -1231.04 ENERGY: 3995700 6510.7691 12259.3645 4940.6571 240.6429 -113306.0737 1072.3846 1.3503 0.0000 34957.0437 -53323.8614 306.2719 -88280.9052 -53136.1060 308.2726 -11981.9216 102.6410 454888.5024 -4.2349 -5.1096 SMD 3995800 -12.9555 -13.7918 -34.7586 0 0 62.0284 PRESSURE: 3995800 -11008.7 291.038 223.001 291.038 -11518.3 -5.2395 227.111 -6.10816 -13094.8 GPRESSURE: 3995800 1105.08 351.744 64.2116 153.726 720.115 -74.2483 141.092 -111.949 -934.876 PRESSAVG: 3995800 749.032 -28.9664 170.656 -28.9664 494.316 113.716 178.638 120.607 -1185.65 GPRESSAVG: 3995800 757.116 -21.9813 189.063 -22.9356 496.948 124.177 177.355 118.183 -1179.17 ENERGY: 3995800 6406.8901 12059.9865 5033.4361 234.3154 -113657.0124 1306.1240 0.7889 0.0000 35281.8863 -53333.5851 309.1179 -88615.4714 -53139.7629 307.7785 -11873.9443 296.7715 454837.7110 19.2319 24.9661 SMD 3995900 -12.5947 -13.8603 -34.5849 0 0 1.33963 PRESSURE: 3995900 -11903.4 325.598 660.252 325.598 -12486.5 -413.116 667.071 -413.164 -13693.7 GPRESSURE: 3995900 250.418 144.837 296.071 79.2408 -14.7171 -201.009 577.551 -373.313 -1699.98 PRESSAVG: 3995900 712.004 -100.42 206.65 -100.42 441.847 65.8431 213.495 63.5623 -1214.14 GPRESSAVG: 3995900 707.084 -95.3599 202.492 -114.931 449.846 62.5862 206.632 67.4052 -1209.99 ENERGY: 3995900 6449.1059 12206.7489 4995.4474 242.7086 -113539.2754 1164.0295 0.4274 0.0000 35158.7864 -53322.0213 308.0394 -88480.8078 -53137.7322 309.1561 -12694.5304 -488.0943 454885.9516 -20.0975 -17.6877 SMD 3996000 -12.5583 -13.7557 -34.9412 0 0 124.788 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3996000 -11072.8 1.85877 -56.1201 1.85877 -11424.7 -73.9332 -42.8207 -65.6911 -13025.8 GPRESSURE: 3996000 1185.28 -27.5744 183.633 -65.7771 834.109 -55.077 124.459 84.7981 -887.025 PRESSAVG: 3996000 805.596 -22.7493 173.857 -22.7493 460.523 117.473 184.798 120.971 -1178.85 GPRESSAVG: 3996000 807.846 -27.8911 151.218 -13.6315 453.971 123.374 203.175 115.49 -1183.75 TIMING: 3996000 CPU: 5354.74, 0.0233747/step Wall: 5354.74, 0.0233747/step, 0.0259719 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3996000 6375.9916 12252.4684 5036.1331 239.3580 -113583.8947 1372.3500 1.4057 0.0000 34966.1033 -53340.0845 306.3513 -88306.1878 -53152.9398 308.1236 -11841.0898 377.4550 453961.4469 29.0888 26.0237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3996000 WRITING COORDINATES TO DCD FILE AT STEP 3996000 WRITING COORDINATES TO RESTART FILE AT STEP 3996000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3996000 FINISHED WRITING RESTART VELOCITIES SMD 3996100 -12.3663 -13.6006 -35.267 0 0 237.608 PRESSURE: 3996100 -11181.3 -438.453 303.437 -438.453 -12173.5 -77.4636 307.592 -79.8514 -13585.1 GPRESSURE: 3996100 826.706 -293.027 339.014 -109.888 -89.294 29.4162 446.191 103.669 -1446.84 PRESSAVG: 3996100 824.991 -67.054 104.072 -67.054 447.785 34.1503 113.092 37.8755 -1244.1 GPRESSAVG: 3996100 817.913 -74.415 114.192 -65.1081 445.752 35.734 104.677 56.9746 -1240.86 ENERGY: 3996100 6400.9157 12269.8619 4988.2915 245.5776 -113775.7944 1336.3248 0.3117 0.0000 35207.5780 -53326.9333 308.4669 -88534.5113 -53136.3576 308.1344 -12313.3010 -236.4767 454938.7752 9.5602 7.6002 SMD 3996200 -12.4367 -13.0558 -35.2135 0 0 218.67 PRESSURE: 3996200 -10822.1 -225.996 145.543 -225.996 -11497.4 2.62392 154.364 12.1425 -12868 GPRESSURE: 3996200 1250.31 -25.0705 164.384 -92.4506 1007.29 101.478 21.8924 -62.561 -633.937 PRESSAVG: 3996200 766.583 -167.25 112.246 -167.25 456.043 97.1012 118.16 102.123 -1193.71 GPRESSAVG: 3996200 777.853 -155.577 115.17 -175.958 464.678 84.1463 118.475 90.058 -1199.06 ENERGY: 3996200 6394.3671 12325.8675 5022.3643 236.6026 -113946.6351 1595.6433 1.3174 0.0000 35052.3572 -53318.1157 307.1070 -88370.4729 -53139.2618 308.8044 -11729.1364 541.2179 453995.9449 9.6399 14.4908 LDB: ============= START OF LOAD BALANCING ============== 5367.62 LDB: ============== END OF LOAD BALANCING =============== 5367.62 SMD 3996300 -12.2575 -13.0761 -34.7647 0 0 62.4145 PRESSURE: 3996300 -11706.4 -296.553 297.743 -296.553 -12436.2 -286.932 316.458 -275.878 -14174.4 GPRESSURE: 3996300 441.833 -355.581 203.786 -299.56 143.726 3.3971 270.89 39.6466 -1806.3 PRESSAVG: 3996300 831.429 -75.9318 221.279 -75.9318 483.007 49.3191 233.084 59.4999 -1200.78 GPRESSAVG: 3996300 826.893 -78.9443 221.544 -76.3887 474.52 56.5935 223.745 61.372 -1193.18 ENERGY: 3996300 6525.1908 12251.5806 5051.9946 251.9227 -113497.4896 1119.0929 2.9356 0.0000 34873.1850 -53421.5875 305.5372 -88294.7725 -53229.2262 308.0164 -12772.3313 -406.9150 455892.1076 37.8839 36.0761 LDB: ============= START OF LOAD BALANCING ============== 5369.98 LDB: TIME 5369.98 LOAD: AVG 1.62488 MAX 1.6921 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 None 1.33684 LDB: TIME 5369.98 LOAD: AVG 1.62488 MAX 1.6921 PROXIES: TOTAL 288 MAXPE 19 MAXPATCH 6 RefineTorusLB 1.33684 LDB: ============== END OF LOAD BALANCING =============== 5369.98 SMD 3996400 -11.7435 -13.5979 -34.5372 0 0 -16.9469 PRESSURE: 3996400 -11712.7 -445.661 9.25035 -445.661 -12098.8 169.038 21.5925 161.762 -13696.8 GPRESSURE: 3996400 634.958 -279.001 7.44833 -215.215 483.275 26.4927 -104.501 158.91 -1210.23 PRESSAVG: 3996400 810.581 -88.2648 235.631 -88.2648 443.967 57.0309 252.818 60.002 -1277.43 GPRESSAVG: 3996400 815.591 -92.6344 228.72 -85.9404 436.553 60.1853 262.661 60.5105 -1280.75 ENERGY: 3996400 6487.1876 12233.5976 5030.1136 256.0959 -113726.7329 1112.2635 1.1867 0.0000 35181.2837 -53425.0043 308.2365 -88606.2880 -53237.1625 308.1930 -12502.7946 -30.6642 455438.8479 -7.6262 -9.5341 SMD 3996500 -11.4509 -13.5997 -34.1747 0 0 -143.216 PRESSURE: 3996500 -11166.5 -600.332 300.645 -600.332 -11454.8 438.244 320.504 431.392 -13272.8 GPRESSURE: 3996500 939.967 -348.637 65.7954 -473.624 506.416 358.715 -23.4114 363.075 -1001.76 PRESSAVG: 3996500 750.722 -151.667 166.166 -151.667 533.208 128.192 181.741 120.945 -1181.95 GPRESSAVG: 3996500 740.069 -152.289 164.728 -140.188 538.712 123.824 178.263 124.003 -1178.51 ENERGY: 3996500 6411.3152 12170.5636 5036.1788 253.9401 -113517.1727 1063.8304 2.1854 0.0000 35147.4196 -53431.7396 307.9398 -88579.1592 -53236.8375 308.3678 -11964.7213 148.2064 454763.5038 33.9943 33.4238 SMD 3996600 -11.1531 -13.7843 -34.0041 0 0 -202.858 PRESSURE: 3996600 -11945.2 -225.283 488.363 -225.283 -11830.5 2.27748 508.879 0.341911 -13253.9 GPRESSURE: 3996600 156.578 -24.9491 474.155 72.9624 44.5403 35.9493 393.648 -1.58434 -1498.66 PRESSAVG: 3996600 695.356 -150.455 188.474 -150.455 445.23 51.6585 207.332 46.2502 -1137.85 GPRESSAVG: 3996600 699.189 -148.54 202.078 -157.135 443.409 61.4544 207.004 38.1233 -1146.5 ENERGY: 3996600 6413.3615 12078.5833 5056.6211 236.4315 -113628.8273 1174.8853 2.1896 0.0000 35234.1104 -53432.6445 308.6994 -88666.7550 -53249.3529 307.8937 -12343.1940 -432.5138 455898.3265 0.9103 -1.3016 SMD 3996700 -10.902 -13.5461 -33.9978 0 0 -205.376 PRESSURE: 3996700 -11336.6 -269.753 164.453 -269.753 -11016.1 59.6026 188.248 68.4994 -13437.5 GPRESSURE: 3996700 793.61 -85.7045 -101.518 170.131 821.106 18.7266 43.9103 56.3894 -1043.7 PRESSAVG: 3996700 593.774 -189.647 196.446 -189.647 573.116 51.3064 216.114 54.7205 -1219.81 GPRESSAVG: 3996700 604.811 -192.487 183.908 -187.905 576.887 45.8638 227.596 56.6727 -1219.9 ENERGY: 3996700 6412.3454 12264.1386 5062.6965 242.7156 -113752.6597 1519.2467 3.8563 0.0000 34794.7939 -53452.8667 304.8503 -88247.6606 -53274.3922 307.5175 -11930.0411 190.3388 455178.0094 -17.6412 -12.7327 SMD 3996800 -11.0572 -13.8902 -33.9374 0 0 -226.704 PRESSURE: 3996800 -11256.7 -356.018 -11.0314 -356.018 -11845.2 132.669 14.8245 148.257 -13737.4 GPRESSURE: 3996800 879.245 -113.579 -122.69 -422.728 518.233 58.9988 -23.8769 122.474 -1473.41 PRESSAVG: 3996800 629.429 -202.499 84.7877 -202.499 623.2 104.812 109.853 117.605 -1255.83 GPRESSAVG: 3996800 616.29 -203.062 93.4367 -218.155 629.883 90.4224 105.248 121.385 -1251.23 ENERGY: 3996800 6419.4258 12217.0368 4997.0117 251.4380 -113630.4931 1289.9534 3.5048 0.0000 35061.7731 -53390.3497 307.1894 -88452.1228 -53216.3154 307.3408 -12279.7934 -25.3091 455858.1379 -1.0680 -1.6860 SMD 3996900 -11.2308 -14.2229 -33.9279 0 0 -230.346 PRESSURE: 3996900 -10987.5 -296.681 79.0639 -296.681 -11290 -489.164 96.925 -480.426 -13313.3 GPRESSURE: 3996900 1216.82 -238.854 112.828 -286.696 847.364 -153.483 227.56 -194.18 -1097.59 PRESSAVG: 3996900 741.658 -180.854 180.247 -180.854 467.044 -20.2732 201.498 -8.90289 -1224.23 GPRESSAVG: 3996900 742.679 -180.484 183.789 -178.613 468.952 -1.54321 199.877 -4.98096 -1229.04 ENERGY: 3996900 6399.1945 12254.9091 5046.3066 245.8700 -113540.0333 1276.0078 1.4252 0.0000 34981.8726 -53334.4476 306.4894 -88316.3201 -53154.3524 307.7536 -11863.6033 322.1970 454178.3282 -5.1744 -5.8047 SMD 3997000 -11.0164 -13.9809 -34.2065 0 0 -133.917 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3997000 -12044.9 -430.798 -180.83 -430.798 -11879 -109.4 -159.659 -95.8455 -14035.4 GPRESSURE: 3997000 499.363 -171.816 45.4265 -107.671 425.385 -188.4 -48.1771 21.4211 -1527.23 PRESSAVG: 3997000 785.449 -285.658 187.922 -285.658 592.682 -30.3091 207.871 -18.2892 -1291.13 GPRESSAVG: 3997000 794.707 -290.26 191.921 -272.914 590.193 -42.1528 210.221 -12.5026 -1289.38 TIMING: 3997000 CPU: 5378.23, 0.023491/step Wall: 5378.23, 0.023491/step, 0.0195759 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3997000 6478.2729 12104.2333 5057.3998 259.7562 -113635.5851 1096.3187 2.0890 0.0000 35330.3061 -53307.2091 309.5422 -88637.5153 -53119.7288 308.1104 -12653.1151 -200.8275 454975.9801 29.0020 31.8405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3997000 WRITING COORDINATES TO DCD FILE AT STEP 3997000 WRITING COORDINATES TO RESTART FILE AT STEP 3997000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3997000 FINISHED WRITING RESTART VELOCITIES SMD 3997100 -11.1679 -13.9215 -34.6982 0 0 36.5515 PRESSURE: 3997100 -11022.6 -395.174 277.496 -395.174 -11965.1 -209.558 290.854 -195.65 -13340 GPRESSURE: 3997100 912.385 -262.859 271.002 -324.147 512.37 -65.2362 35.6226 2.53895 -1208.89 PRESSAVG: 3997100 784.88 -241.522 186.686 -241.522 456.412 44.2528 203.176 60.1016 -1273.14 GPRESSAVG: 3997100 779.341 -215.767 187.983 -244.6 448.06 53.6007 187.546 55.4824 -1265.79 ENERGY: 3997100 6482.1730 12258.5869 5039.2457 251.2955 -113575.2981 1361.2179 2.4828 0.0000 35017.0945 -53163.2019 306.7980 -88180.2964 -52980.9342 308.8310 -12109.2412 71.9541 455350.6523 -10.6153 -12.7966 SMD 3997200 -11.3692 -14.166 -34.9531 0 0 124.753 PRESSURE: 3997200 -11129.5 -107.176 281.052 -107.176 -11512.7 -250.093 297.852 -235.79 -13669.4 GPRESSURE: 3997200 921.634 -199.476 90.7706 -128.156 636.447 117.027 246.171 -66.1421 -1247.91 PRESSAVG: 3997200 705.834 -132.108 231.565 -132.108 598.238 -51.8593 245.21 -36.7353 -1323.92 GPRESSAVG: 3997200 700.8 -148.398 223.683 -143.731 595.903 -48.0444 258.881 -41.1566 -1329.2 ENERGY: 3997200 6419.4689 12225.1538 5012.5285 272.5553 -113425.2759 1193.5980 3.5170 0.0000 35178.3561 -53120.0983 308.2109 -88298.4544 -52930.2913 308.9044 -12103.8722 103.3916 455826.1691 -6.6145 -10.8342 SMD 3997300 -11.7999 -14.0182 -34.3262 0 0 -93.3804 PRESSURE: 3997300 -11457.4 -141.501 427.282 -141.501 -11413.6 -335.117 443.488 -332.946 -14055.4 GPRESSURE: 3997300 655.572 -70.3235 400.874 -103.686 772.148 -108.602 243.984 -94.7033 -1859.19 PRESSAVG: 3997300 786.484 -171.206 186.799 -171.206 609.259 112.772 205.195 118.661 -1266.78 GPRESSAVG: 3997300 784.826 -177.447 187.385 -162.505 609.795 106.576 209.621 111.653 -1264.77 ENERGY: 3997300 6388.3914 12169.8800 5013.8904 240.8348 -113695.6208 1402.1461 3.4772 0.0000 35403.2008 -53073.8001 310.1808 -88477.0009 -52884.4554 309.7665 -12308.7958 -143.8249 455575.0188 42.9883 43.2849 SMD 3997400 -11.3226 -15.0041 -34.6806 0 0 29.375 PRESSURE: 3997400 -11013.8 -21.8365 259.717 -21.8365 -10980.6 -176.944 283.031 -178.401 -13019.3 GPRESSURE: 3997400 876.702 -16.2006 245.371 115.401 786.827 -121.253 157.328 -64.1197 -1014.57 PRESSAVG: 3997400 707.489 -64.232 193.451 -64.232 623.388 -2.4243 215.351 0.722422 -1355.28 GPRESSAVG: 3997400 713.036 -73.0824 192.868 -53.6969 630.862 -10.2213 206.962 3.31122 -1356.66 ENERGY: 3997400 6355.3959 12280.1684 5031.7759 249.3010 -113271.2611 1180.8596 3.2809 0.0000 35143.0612 -53027.4180 307.9016 -88170.4793 -52844.9681 309.6703 -11671.2444 216.3198 455975.8554 -8.1343 -4.2527 SMD 3997500 -11.1991 -15.0018 -35.1439 0 0 189.983 PRESSURE: 3997500 -11425.4 -345.96 329.057 -345.96 -11388.2 -110.145 348.063 -114.487 -13373 GPRESSURE: 3997500 725.054 -17.1508 333.413 -95.8855 463.892 40.9245 181.713 -173.621 -1297.59 PRESSAVG: 3997500 793.251 -112.061 172.219 -112.061 543.225 66.3408 191.141 65.2785 -1312.73 GPRESSAVG: 3997500 795.366 -103.536 174.305 -119.665 539.691 62.9235 192.002 80.0167 -1308.94 ENERGY: 3997500 6475.5027 12220.1130 5019.1252 239.8591 -113683.0447 1471.0527 3.3212 0.0000 35220.9305 -53033.1402 308.5839 -88254.0707 -52844.5346 308.9883 -12062.2345 -36.2135 456519.8725 7.9161 8.7066 SMD 3997600 -10.7991 -14.9208 -35.021 0 0 146.939 PRESSURE: 3997600 -11544.7 -221.954 341.227 -221.954 -11630.6 63.1637 358.946 53.6215 -13868.1 GPRESSURE: 3997600 638.186 70.8104 65.0983 -177.48 454.305 -4.30583 85.1421 0.0294115 -1257.7 PRESSAVG: 3997600 790.947 -106.677 181.323 -106.677 532.039 53.4038 200.707 44.7733 -1338.59 GPRESSAVG: 3997600 797.437 -97.2219 175.055 -109.561 538.555 57.7764 198.792 40.8861 -1340.56 ENERGY: 3997600 6462.5867 12273.0156 5024.0689 249.7198 -113267.5311 996.4383 3.0857 0.0000 35289.8976 -52968.7185 309.1881 -88258.6160 -52778.3190 309.7117 -12347.7781 -55.0681 456304.3521 -5.2027 -1.5235 SMD 3997700 -10.9161 -14.4365 -34.652 0 0 18.4261 PRESSURE: 3997700 -11344.3 -308.945 420.765 -308.945 -11340.1 -69.5058 440.127 -77.1211 -14186.3 GPRESSURE: 3997700 913.473 -292.385 246.498 -342.7 774.766 52.3648 220.703 5.96545 -1453.14 PRESSAVG: 3997700 848.002 -219.589 115.292 -219.589 581.288 38.8357 132.833 28.8754 -1457.17 GPRESSAVG: 3997700 845.642 -223.689 111.295 -211.774 581.843 47.0238 132.043 19.1681 -1456.14 ENERGY: 3997700 6478.7173 12252.0061 5037.0034 261.0012 -113488.4564 1075.1574 2.5713 0.0000 35342.0096 -53039.9901 309.6447 -88381.9997 -52852.4873 310.1743 -12290.2392 78.3660 455561.0373 -9.2945 -9.5503 SMD 3997800 -11.0131 -14.4885 -34.9585 0 0 124.537 PRESSURE: 3997800 -11267 -224.195 288.18 -224.195 -11829.1 115.246 300.412 115.66 -13927.5 GPRESSURE: 3997800 1173.73 -261.881 169.32 -323.316 380.03 3.76299 283.37 244.699 -1294.41 PRESSAVG: 3997800 877.038 -124.256 170.729 -124.256 456.35 180.145 187.228 177.922 -1340.56 GPRESSAVG: 3997800 877.546 -124.707 178.659 -130.748 451.576 175.027 180.749 174.201 -1347.65 ENERGY: 3997800 6487.3170 12211.1302 5129.2461 248.3476 -113735.4368 1382.7270 0.9500 0.0000 35346.6735 -52929.0452 309.6856 -88275.7188 -52738.0490 309.7595 -12341.2145 86.4478 455071.9498 -2.3891 -6.1764 SMD 3997900 -11.8348 -15.0408 -35.2007 0 0 208.317 PRESSURE: 3997900 -11967.9 12.2717 485.438 12.2717 -11860.7 172.657 490.668 174.592 -13818.9 GPRESSURE: 3997900 302.558 -23.7342 340.437 83.4775 304.612 -30.0982 282.198 188.197 -1275.86 PRESSAVG: 3997900 722.717 -165.632 218.128 -165.632 556.784 97.5043 227.649 101.294 -1311.32 GPRESSAVG: 3997900 723.33 -168.546 216.769 -164.998 551.556 95.0572 241.552 114.596 -1304.13 ENERGY: 3997900 6418.2461 12233.6953 5059.4024 239.1830 -113607.4552 1171.7368 0.7364 0.0000 35614.2938 -52870.1614 312.0303 -88484.4551 -52675.7612 310.2027 -12549.1815 -222.8960 455441.9810 -10.6057 -9.7493 SMD 3998000 -11.564 -14.7951 -34.5333 0 0 -23.8787 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3998000 -10919.5 77.0208 465.36 77.0208 -11502.6 -24.7917 474.56 -16.0558 -13281.3 GPRESSURE: 3998000 1070.51 100.31 364.383 86.6263 564.598 49.9509 419.806 111.229 -1108.86 PRESSAVG: 3998000 852.49 -23.4319 218.869 -23.4319 527.376 116.588 226.922 122.375 -1270.58 GPRESSAVG: 3998000 840.259 -16.7319 222.974 -31.3514 529.634 114.126 228.444 116.266 -1269.63 TIMING: 3998000 CPU: 5401.86, 0.0236288/step Wall: 5401.86, 0.0236288/step, 0.0131271 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3998000 6474.2311 12344.4480 5019.6637 257.0446 -113384.7347 1231.9519 1.7527 0.0000 35245.2553 -52810.3873 308.7970 -88055.6427 -52627.3622 309.9198 -11901.1202 175.4161 455599.0418 36.4274 33.4204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3998000 WRITING COORDINATES TO DCD FILE AT STEP 3998000 WRITING COORDINATES TO RESTART FILE AT STEP 3998000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3998000 FINISHED WRITING RESTART VELOCITIES SMD 3998100 -11.9008 -14.8584 -33.6266 0 0 -339.183 PRESSURE: 3998100 -11946.2 -200.219 340.326 -200.219 -11796.1 317.419 345.04 319.689 -13401.9 GPRESSURE: 3998100 779.116 -340.798 212.659 -142.811 590.014 244.607 411.393 129.699 -1314.3 PRESSAVG: 3998100 852.961 -185.145 205.452 -185.145 467.612 -88.2295 213.829 -80.3514 -1287.9 GPRESSAVG: 3998100 871.957 -177.212 200.109 -178.897 467.19 -86.7153 215.673 -78.7987 -1293.01 ENERGY: 3998100 6480.4298 12307.9326 5010.9824 240.5200 -113574.2666 1266.5724 0.4007 0.0000 35374.6748 -52892.7539 309.9309 -88267.4287 -52701.5950 309.8107 -12381.4130 18.2764 455725.8822 10.8907 15.3783 SMD 3998200 -11.9297 -15.3698 -34.2331 0 0 -128.834 PRESSURE: 3998200 -11265.4 29.0032 437.435 29.0032 -11536.9 250.085 447.29 246.003 -13693.9 GPRESSURE: 3998200 944.33 -99.6419 278.011 -20.4633 604.143 170.873 312.882 268.232 -1308.15 PRESSAVG: 3998200 832.848 -80.7044 136.088 -80.7044 570.772 1.5782 141.555 1.76156 -1348.52 GPRESSAVG: 3998200 827.86 -84.7375 139.046 -80.1728 572.377 6.74132 131.279 0.991934 -1344.76 ENERGY: 3998200 6465.4757 12222.9257 5022.8990 244.5229 -113383.6709 1250.4497 0.8795 0.0000 35362.6930 -52813.8253 309.8259 -88176.5183 -52625.2684 310.4544 -12165.4182 80.1071 456585.9750 18.3683 18.4936 SMD 3998300 -11.4456 -14.8436 -34.1452 0 0 -159.736 PRESSURE: 3998300 -11400.9 -107.828 530.968 -107.828 -11943.8 145.965 543.425 145.266 -13451.9 GPRESSURE: 3998300 999.495 -92.5236 273.538 -174.703 361.436 212.972 319.967 113.898 -1021.12 PRESSAVG: 3998300 898.401 -34.0987 252.503 -34.0987 480.769 -3.02165 263.774 -7.50874 -1361.3 GPRESSAVG: 3998300 881.903 -34.5439 246.654 -30.8286 466.335 -0.76885 263.369 -5.5991 -1357.46 ENERGY: 3998300 6651.1508 12196.9440 5079.6900 258.0710 -113511.7652 1426.2682 1.1284 0.0000 35189.0951 -52709.4177 308.3050 -87898.5128 -52530.5058 310.0261 -12265.5302 113.2702 456824.4467 5.9558 -3.0745 SMD 3998400 -11.7698 -15.0866 -34.0436 0 0 -195.365 PRESSURE: 3998400 -11529.6 73.7343 316.455 73.7343 -11438.1 -18.9349 333.254 -17.5761 -13917.8 GPRESSURE: 3998400 598.467 -60.1027 82.6026 29.68 636.679 -69.4385 439.807 -115.529 -1300.86 PRESSAVG: 3998400 708.878 -72.4116 131.297 -72.4116 534.415 63.8529 144.588 63.9288 -1271.37 GPRESSAVG: 3998400 714.032 -74.4877 139.206 -75.7317 534.473 65.0952 144.848 62.5563 -1270.44 ENERGY: 3998400 6505.9161 12209.7827 5072.4286 241.4191 -113290.3586 1416.9878 1.8006 0.0000 35243.2864 -52598.7372 308.7798 -87842.0236 -52414.0956 310.5711 -12295.1499 -21.9053 456571.9072 -9.3598 -7.3128 SMD 3998500 -12.2802 -14.6852 -34.2869 0 0 -111.21 PRESSURE: 3998500 -11269.8 -79.7383 592.497 -79.7383 -10982 -149.773 605.602 -145.564 -13807.2 GPRESSURE: 3998500 914.655 -53.3734 378.85 -200.847 782.953 -12.8025 354.139 -81.7769 -1406.86 PRESSAVG: 3998500 645.006 -109.448 209.874 -109.448 591.737 54.669 226.539 57.5352 -1331.94 GPRESSAVG: 3998500 646.118 -110.108 202.597 -110.717 598.982 48.1499 221.603 60.7956 -1332.44 ENERGY: 3998500 6388.4579 12145.9285 5029.5005 241.0919 -113420.3377 1383.5192 1.6662 0.0000 35492.0426 -52738.1309 310.9592 -88230.1735 -52543.4697 310.7271 -12019.6381 96.9161 455872.4188 -31.7311 -29.1120 SMD 3998600 -12.698 -14.3475 -34.2337 0 0 -130.024 PRESSURE: 3998600 -11294.7 292.828 235.049 292.828 -11784.3 -40.6405 255.466 -35.7672 -13394.4 GPRESSURE: 3998600 965.176 26.9253 123.632 -201.097 474.217 102.673 266.121 156.802 -1180.04 PRESSAVG: 3998600 785.436 -84.3916 89.4062 -84.3916 544.204 152.384 104.179 155.111 -1207.61 GPRESSAVG: 3998600 783.041 -90.4502 98.9286 -85.8113 550.426 158.527 109.687 145.807 -1215.6 ENERGY: 3998600 6410.1381 12132.1839 5061.6363 261.6164 -113415.2122 1191.5366 1.7841 0.0000 35587.8349 -52768.4820 311.7985 -88356.3168 -52581.6620 310.6560 -12157.8078 86.4505 456339.7919 40.6753 39.2893 SMD 3998700 -13.1702 -14.4663 -34.3293 0 0 -97.1767 PRESSURE: 3998700 -11047 -119.889 -303.757 -119.889 -11693 117.759 -287.955 115.004 -13380 GPRESSURE: 3998700 924.803 -149.221 -295.217 7.18179 525.696 75.3522 -85.6839 -19.5846 -1110.23 PRESSAVG: 3998700 717.637 -168.373 78.2887 -168.373 409.349 42.0809 97.2009 43.6386 -1214.8 GPRESSAVG: 3998700 722.347 -161.263 79.0231 -162.519 409.98 29.6407 110.341 52.5118 -1210.48 ENERGY: 3998700 6406.2400 12309.2742 5019.7612 247.1058 -113630.8874 1371.7853 1.1761 0.0000 35464.0414 -52811.5035 310.7139 -88275.5449 -52622.6653 310.4909 -12040.0167 113.4237 455770.1990 -29.2718 -26.0527 SMD 3998800 -13.1999 -14.5381 -34.4629 0 0 -51.11 PRESSURE: 3998800 -10940.9 -193.115 26.132 -193.115 -12212.8 156.274 32.5609 160.557 -13503.7 GPRESSURE: 3998800 814.11 -212.116 -153.867 -86.4106 178.267 6.61948 -86.1879 76.5601 -1528.89 PRESSAVG: 3998800 865.679 -162.125 75.7187 -162.125 544.281 28.3141 87.1748 29.4895 -1180.93 GPRESSAVG: 3998800 855.372 -154.197 68.5759 -158.875 545.397 44.1906 85.9788 16.4407 -1180.72 ENERGY: 3998800 6538.5579 12116.1748 5023.7160 261.6489 -113408.3924 1178.1736 0.5235 0.0000 35450.0755 -52839.5222 310.5915 -88289.5977 -52649.5971 310.3369 -12219.1604 -178.8374 456188.5618 76.3419 73.3510 SMD 3998900 -12.8745 -14.2949 -34.4494 0 0 -56.153 PRESSURE: 3998900 -11318.7 -248.167 153.288 -248.167 -12070.2 -73.7729 153.317 -80.1155 -12961.1 GPRESSURE: 3998900 836.448 -210.862 171.044 -168.28 284.307 38.3405 105.173 42.9867 -1024.81 PRESSAVG: 3998900 798.49 -185.746 -27.1938 -185.746 412.511 81.799 -21.8675 79.5509 -1208.73 GPRESSAVG: 3998900 805.641 -202.647 -28.3879 -199.934 407.147 79.2474 -30.9194 90.6771 -1213.53 ENERGY: 3998900 6546.9625 12219.9831 5055.0339 255.5909 -113651.3873 1317.0890 1.1424 0.0000 35498.4016 -52757.1838 311.0149 -88255.5855 -52567.9034 310.9734 -12116.6686 31.9817 456966.8107 0.7553 -0.2466 SMD 3999000 -12.7348 -14.3612 -34.5609 0 0 -17.7354 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 3999000 -11224.2 59.9568 84.5124 59.9568 -11880.3 -162.779 86.3176 -167.96 -13423.8 GPRESSURE: 3999000 928.146 -62.7665 142.304 9.1446 261.092 -123.098 0.992641 -227.947 -1349.24 PRESSAVG: 3999000 742.544 -155.814 85.0574 -155.814 330.606 -17.9891 83.2992 -20.8592 -1108.85 GPRESSAVG: 3999000 749.867 -145.598 94.4234 -156.005 340.843 -17.1109 70.593 -21.1957 -1109.41 TIMING: 3999000 CPU: 5425.36, 0.0235/step Wall: 5425.36, 0.0235/step, 0.00652777 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3999000 6483.2827 12173.8472 5047.8411 242.6942 -113516.6408 1331.2748 0.9126 0.0000 35445.6660 -52791.1223 310.5529 -88236.7882 -52600.4261 310.5187 -12176.1136 -53.3337 457054.3557 -11.8996 -6.2346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3999000 WRITING COORDINATES TO DCD FILE AT STEP 3999000 WRITING COORDINATES TO RESTART FILE AT STEP 3999000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3999000 FINISHED WRITING RESTART VELOCITIES SMD 3999100 -12.6957 -14.6949 -34.7203 0 0 37.2814 PRESSURE: 3999100 -11496.5 -209.44 96.2694 -209.44 -12880.5 276.348 95.2444 267.641 -13859.3 GPRESSURE: 3999100 329.271 -327.272 131.461 -223.188 -271.415 227.304 185.456 60.357 -1563.3 PRESSAVG: 3999100 807.217 -200.84 79.9183 -200.84 381.544 18.503 79.408 12.9897 -1167.27 GPRESSAVG: 3999100 804.543 -190.602 69.0255 -193.266 379.071 8.50177 96.2362 14.249 -1162.62 ENERGY: 3999100 6500.3859 12243.8366 5032.7129 255.3886 -113381.0247 1093.0536 0.8368 0.0000 35481.1404 -52773.6699 310.8637 -88254.8104 -52589.2779 309.9571 -12745.4135 -501.8133 456868.5937 7.1632 6.9997 SMD 3999200 -12.622 -14.4947 -34.5488 0 0 -22.6409 PRESSURE: 3999200 -11490.1 22.3071 220.291 22.3071 -12023.2 115.964 225.799 101.785 -13720 GPRESSURE: 3999200 807.215 60.9426 187.571 105.988 442.791 13.0415 258.1 -100.385 -1386.34 PRESSAVG: 3999200 840.771 -176.651 92.7203 -176.651 393.815 -74.384 96.5028 -85.4314 -1149.82 GPRESSAVG: 3999200 842.268 -183.727 102.854 -177.399 391.144 -63.9108 92.1408 -95.8635 -1154.48 ENERGY: 3999200 6410.5978 12423.6033 5024.7722 238.0231 -113695.9023 1411.2306 0.8437 0.0000 35316.5751 -52870.2565 309.4219 -88186.8316 -52681.5551 310.3525 -12411.1122 -45.4433 455947.8688 28.2545 26.3108 SMD 3999300 -12.394 -14.5454 -34.5586 0 0 -19.5847 PRESSURE: 3999300 -11159.1 -208.453 374.021 -208.453 -11726.6 -178.351 377.653 -182.162 -12869 GPRESSURE: 3999300 1061.2 9.14885 377.478 -180.108 525.829 -241.576 385.549 -171.454 -716.757 PRESSAVG: 3999300 883.866 -123.057 165.569 -123.057 294.859 -71.4509 168.596 -80.6819 -1244.44 GPRESSAVG: 3999300 879.281 -130.013 160.34 -121.808 294.226 -78.1103 163.715 -70.8782 -1240.03 ENERGY: 3999300 6565.7925 12177.0572 4968.7228 236.9382 -113686.8776 1474.5720 1.1377 0.0000 35384.5486 -52878.1085 310.0174 -88262.6571 -52696.4366 309.9853 -11918.2303 290.0917 455719.8128 -21.9065 -22.1746 SMD 3999400 -12.2911 -14.4488 -34.8331 0 0 75.4074 PRESSURE: 3999400 -11641.7 -214.55 -221.887 -214.55 -11998.7 109.605 -211.238 112.916 -13112.1 GPRESSURE: 3999400 207.732 -198.85 -57.1721 -32.2216 119.91 99.4582 -48.8794 -14.6192 -1282.56 PRESSAVG: 3999400 732.851 -199.884 148.546 -199.884 351.222 -117.462 155.225 -119.324 -1121.14 GPRESSAVG: 3999400 738.337 -197.221 154.246 -195.214 344.542 -114.536 159.512 -132.789 -1125.72 ENERGY: 3999400 6374.9806 12333.5743 5074.9086 256.0047 -113397.5150 1129.9366 2.2708 0.0000 35282.6119 -52943.2276 309.1243 -88225.8394 -52757.1261 309.6364 -12250.8319 -318.3060 457095.6009 -12.3542 -14.2818 SMD 3999500 -12.4178 -14.8688 -34.6469 0 0 10.3833 PRESSURE: 3999500 -10621 -492.105 98.8774 -492.105 -11314.6 -121.503 107.825 -125.655 -13535 GPRESSURE: 3999500 1455.27 -278.687 -13.0452 -250.303 774.968 32.0583 136.98 144.417 -1062.37 PRESSAVG: 3999500 769.415 -164.35 145.587 -164.35 370.306 -139.399 157.028 -141.808 -1076.7 GPRESSAVG: 3999500 764.092 -163.883 142.764 -165.607 374.515 -135.375 157.4 -135.442 -1081.39 ENERGY: 3999500 6480.8981 12121.2134 5015.2165 231.4586 -113583.1950 1437.0575 1.3550 0.0000 35353.2144 -52942.7815 309.7429 -88295.9959 -52758.6304 309.5123 -11823.5287 389.2891 455656.2282 21.0080 19.0739 SMD 3999600 -12.6995 -15.067 -34.6829 0 0 22.5492 PRESSURE: 3999600 -11340.3 -235.727 -45.7564 -235.727 -11621.9 -404.509 -28.378 -402.77 -13680.4 GPRESSURE: 3999600 591.305 -52.1073 -131.559 21.489 127.132 -167.203 -31.8417 -229.513 -1603.02 PRESSAVG: 3999600 779.518 -72.6964 119.824 -72.6964 319.853 -114.425 133.586 -114.943 -1168.69 GPRESSAVG: 3999600 776.807 -68.5906 125.799 -67.9236 321.227 -123.408 130.886 -105.904 -1157.51 ENERGY: 3999600 6466.3973 12283.2006 5088.5447 247.0084 -113426.6955 1201.5395 2.1550 0.0000 35037.7027 -53100.1473 306.9786 -88137.8500 -52911.9899 309.1857 -12214.1976 -294.8597 456323.4282 -23.1062 -19.8269 SMD 3999700 -12.4926 -14.6488 -34.5859 0 0 -11.5054 PRESSURE: 3999700 -11963.4 104.148 17.4301 104.148 -11771.7 45.4242 34.2482 42.1684 -13555.9 GPRESSURE: 3999700 297.993 268.519 -24.9458 180.98 21.2098 -120.231 97.8199 -22.2085 -1585.96 PRESSAVG: 3999700 719.065 -39.6047 146.357 -39.6047 354.965 -32.5299 162.464 -33.045 -1015.69 GPRESSAVG: 3999700 729.096 -42.1679 134.318 -51.529 351.504 -28.8442 170.999 -42.7141 -1016.68 ENERGY: 3999700 6298.4590 12240.5193 4999.5856 262.7158 -113365.6942 1080.2849 2.7586 0.0000 35388.3238 -53093.0471 310.0505 -88481.3709 -52896.3924 309.1828 -12430.3104 -422.2510 457201.8002 19.4452 21.3061 SMD 3999800 -11.9331 -14.6188 -34.451 0 0 -58.7217 PRESSURE: 3999800 -11831.2 -15.115 71.4695 -15.115 -12007.5 151.785 78.8974 150.724 -13622.6 GPRESSURE: 3999800 735.523 53.7067 86.6546 36.5048 636.131 159.146 92.1516 294.583 -1156.09 PRESSAVG: 3999800 681.015 -87.1067 87.9147 -87.1067 388.176 30.4561 99.3701 26.8828 -1068.58 GPRESSAVG: 3999800 685.003 -94.8969 101.577 -87.7083 402.457 24.6025 93.0407 34.9811 -1068.3 ENERGY: 3999800 6318.1741 12287.9558 5055.6071 249.9741 -113841.1226 1457.7460 2.5607 0.0000 35334.6764 -53134.4283 309.5805 -88469.1047 -52948.6796 308.9844 -12487.0826 71.8535 455694.1436 0.2052 6.3854 SMD 3999900 -11.2493 -14.001 -33.9977 0 0 -216.525 PRESSURE: 3999900 -11619.5 -301.917 284.205 -301.917 -12116.7 -56.2047 293.435 -53.305 -13208.2 GPRESSURE: 3999900 802.263 -213.966 134.329 -190.046 474.005 100.294 139.853 50.9686 -679.053 PRESSAVG: 3999900 640.658 -111.425 127.907 -111.425 344.788 20.525 137.426 21.9617 -1118.5 GPRESSAVG: 3999900 637.494 -102.558 121.711 -116.358 333.571 21.2617 131.268 25.8766 -1117.91 ENERGY: 3999900 6423.8038 12276.2579 4984.9458 246.2340 -113724.3921 1494.2023 2.2686 0.0000 35146.0052 -53150.6743 307.9274 -88296.6796 -52972.5208 309.2790 -12314.7952 199.0717 456052.6928 -44.3522 -48.9500 SMDTITLE: TS CURRENT_POSITION FORCE SMD 4000000 -11.2454 -13.5295 -33.811 0 0 -281.753 colvars: Writing the current state to the restart file. colvars: Synchronizing trajectory file. PRESSURE: 4000000 -11570.9 -184.277 392.819 -184.277 -11659.7 115 405.592 124.663 -12868.8 GPRESSURE: 4000000 871.419 -84.7204 257.141 -252.839 758.303 106.537 230.692 95.1983 -776.856 PRESSAVG: 4000000 740.602 -90.4829 105.424 -90.4829 300.642 9.95074 114.054 14.6428 -1030.97 GPRESSAVG: 4000000 732.865 -100.794 103.271 -79.3273 297.811 14.6866 123.524 5.09316 -1043.52 TIMING: 4000000 CPU: 5448.84, 0.0234763/step Wall: 5448.84, 0.0234763/step, 0 hours remaining, 175.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000000 6446.2980 12334.8407 5015.5841 266.9087 -113869.5666 1502.7324 1.9324 0.0000 35141.0228 -53160.2474 307.8838 -88301.2702 -52973.6693 308.6273 -12033.1417 284.2887 455553.8934 3.4233 -4.2798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING COORDINATES TO DCD FILE AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 4000000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000000 ==================================================== WallClock: 5454.883789 CPUTime: 5454.883789 Memory: 175.792969 MB End of program