2024-05-07 18:14:22,869 INFO [configure_runtime.py:176] {rank 0/128} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:14:22,874 INFO [configure_runtime.py:200] {rank 0/128} Attempting to parse config file out_tempseries_test/a=14.67/T=140/config.tomli as .toml 2024-05-07 18:14:22,876 INFO [configure_runtime.py:222] {rank 0/128} Successfully parsed out_tempseries_test/a=14.67/T=140/config.tomli as .toml file 2024-05-07 18:14:22,876 INFO [configure_runtime.py:226] {rank 0/128} Config: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=140/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [476, 476, 476] sigma: 0 kappa: 1000000 dtype: None box_size: [19.071, 19.071, 19.071] n_print: 100 tau: 0.1 start_temperature: 140 target_temperature: 140 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=140/config.tomli name: None tags: [] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: True coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: 8.86 a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=14.67/T=140/config.tomli out_tempseries_test/a=14.67/T=140/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=14.67/T=140 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 W W: 1.0 2024-05-07 18:14:24,572 WARNING [input_parser.py:712] {rank 0/128} Chi interaction H--H specified in /cluster/work/jobs/887083/out_tempseries_test/a=14.67/T=140/config.tomli but no H atoms are present in the specified system (names array) 2024-05-07 18:14:24,590 WARNING [input_parser.py:1051] {rank 0/128} rho0 specified but no barostat,setting rho0 to average density 2024-05-07 18:14:24,590 WARNING [input_parser.py:1152] {rank 0/128} config.n_b not specified.Defaulting to 1 2024-05-07 18:14:24,663 INFO [thermostat.py:36] {rank 0/128} Initialized 8788 velocities, target kinetic energy: 15344.173516308, actual kinetic energy generated: 15344.174537836074 2024-05-07 18:14:25,606 INFO [main.py:252]
{rank 0/128} pfft-python processor mesh: (8, 16) 2024-05-07 18:14:54,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 140 11496 15344 -3847.7 -3847.7 -0.00049527 -0.0012763 0.00019049 0 2024-05-07 18:14:54,317 INFO [main.py:766]
{rank 0/128} MD step = 1 2024-05-07 18:15:29,646 INFO [main.py:798]
{rank 0/128} MD step = 100 step time: 00:00:00.314242 Performance: 49.401 ns/day 0.486 hours/ns 2.859 steps/s 2024-05-07 18:15:58,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 141.26 8827.6 15482 -6654.2 -6654.2 0.00045717 0.00030478 0.00053336 -35.948 2024-05-07 18:16:33,769 INFO [main.py:798]
{rank 0/128} MD step = 200 step time: 00:00:00.411251 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-07 18:16:50,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 140.92 8584.4 15445 -6861.1 -6861.1 0.00049527 0.00038097 0.00030478 -40.207 2024-05-07 18:17:22,312 INFO [main.py:798]
{rank 0/128} MD step = 300 step time: 00:00:00.327984 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-07 18:17:36,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 137.98 8266.9 15122 -6855.5 -6855.5 0.00027621 0.00030478 0.00057146 -13.184 2024-05-07 18:18:13,853 INFO [main.py:798]
{rank 0/128} MD step = 400 step time: 00:00:00.441243 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-07 18:18:29,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 139.94 8500.2 15338 -6837.5 -6837.5 0.00038097 0.00019049 0.00038097 -12.766 2024-05-07 18:19:04,009 INFO [main.py:798]
{rank 0/128} MD step = 500 step time: 00:00:00.426097 Performance: 34.672 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-07 18:19:20,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 140.88 8612.1 15441 -6828.7 -6828.7 0.00036193 0.0003905 0.00038097 31.637 2024-05-07 18:19:50,323 INFO [main.py:798]
{rank 0/128} MD step = 600 step time: 00:00:00.345883 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-07 18:20:06,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 139.58 8453.4 15298 -6844.7 -6844.7 0.00053336 0.00032383 0.00049527 18.967 2024-05-07 18:20:42,430 INFO [main.py:798]
{rank 0/128} MD step = 700 step time: 00:00:00.344287 Performance: 34.797 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-07 18:20:59,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 141.05 8491.6 15459 -6967.8 -6967.8 0.00032383 0.00017144 0.00047622 14.061 2024-05-07 18:21:35,595 INFO [main.py:798]
{rank 0/128} MD step = 800 step time: 00:00:00.300950 Performance: 34.493 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-07 18:21:50,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 138.94 8433.9 15229 -6794.6 -6794.6 0.00053336 0.00030478 0.00052384 46.89 2024-05-07 18:22:27,045 INFO [main.py:798]
{rank 0/128} MD step = 900 step time: 00:00:00.329494 Performance: 34.390 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-07 18:22:46,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 140.94 8601.4 15448 -6846.3 -6846.3 0.00041907 0.00036193 0.00047146 91.886 2024-05-07 18:23:21,702 INFO [main.py:798]
{rank 0/128} MD step = 1000 step time: 00:00:00.363707 Performance: 34.091 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-07 18:23:40,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 140.31 8486.9 15378 -6891.3 -6891.3 0.00038097 0.00032383 0.00034288 68.108 2024-05-07 18:24:16,813 INFO [main.py:798]
{rank 0/128} MD step = 1100 step time: 00:00:00.341940 Performance: 33.823 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-07 18:24:35,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 139.57 8354.8 15297 -6942.1 -6942.1 0.00034288 0.00034288 0.00053336 98.708 2024-05-07 18:25:10,524 INFO [main.py:798]
{rank 0/128} MD step = 1200 step time: 00:00:00.384900 Performance: 33.679 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-07 18:25:31,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 138.09 8402.8 15135 -6732.1 -6732.1 0.00030478 0.00041907 0.00043812 138.81 2024-05-07 18:26:05,350 INFO [main.py:798]
{rank 0/128} MD step = 1300 step time: 00:00:00.380469 Performance: 33.503 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-07 18:26:20,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 138.37 8341.8 15166 -6824.1 -6824.1 0.00048574 0.00040002 0.00053336 134.94 2024-05-07 18:26:56,279 INFO [main.py:798]
{rank 0/128} MD step = 1400 step time: 00:00:00.307541 Performance: 33.533 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-07 18:27:27,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 137.95 8248.5 15120 -6871.5 -6871.5 0.00015239 0.00019049 0.00045717 142.51 2024-05-07 18:28:04,880 INFO [main.py:798]
{rank 0/128} MD step = 1500 step time: 00:00:00.321693 Performance: 32.809 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-07 18:28:19,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 140.46 8484.3 15394 -6910 -6910 0.00029525 0.00047622 0.00076195 161.27 2024-05-07 18:28:55,510 INFO [main.py:798]
{rank 0/128} MD step = 1600 step time: 00:00:00.327621 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-07 18:29:31,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 139.33 8474.5 15271 -6796.3 -6796.3 0.00016191 0.00030478 0.00043812 203.69 2024-05-07 18:30:09,535 INFO [main.py:798]
{rank 0/128} MD step = 1700 step time: 00:00:00.352092 Performance: 32.116 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-07 18:30:26,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 139.43 8533.8 15282 -6748.3 -6748.3 0.00043812 0.00041907 0.00045717 212.62 2024-05-07 18:31:04,340 INFO [main.py:798]
{rank 0/128} MD step = 1800 step time: 00:00:00.359232 Performance: 32.083 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 18:31:23,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 138.2 8319.6 15147 -6827.3 -6827.3 0.00020954 0.00049527 0.00067623 223.85 2024-05-07 18:32:00,579 INFO [main.py:798]
{rank 0/128} MD step = 1900 step time: 00:00:00.300042 Performance: 32.009 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-07 18:32:32,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 140.89 8625.5 15442 -6816.6 -6816.6 0.00038097 0.00030478 0.00045717 235.05 2024-05-07 18:33:11,455 INFO [main.py:798]
{rank 0/128} MD step = 2000 step time: 00:00:00.376684 Performance: 31.516 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-07 18:33:27,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 141.54 8678.7 15513 -6834.2 -6834.2 0.00045717 0.00019049 0.00032383 260.71 2024-05-07 18:34:04,779 INFO [main.py:798]
{rank 0/128} MD step = 2100 step time: 00:00:00.322303 Performance: 31.557 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-07 18:34:20,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 137.94 8374.4 15118 -6743.9 -6743.9 0.00037145 0.00038097 0.00053336 267.35 2024-05-07 18:34:57,956 INFO [main.py:798]
{rank 0/128} MD step = 2200 step time: 00:00:00.363950 Performance: 31.599 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-07 18:35:13,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 140.16 8518.8 15362 -6842.9 -6842.9 0.00036193 0.00022858 0.00057146 287.66 2024-05-07 18:35:42,774 INFO [main.py:798]
{rank 0/128} MD step = 2300 step time: 00:00:00.289787 Performance: 31.848 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-07 18:36:04,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 137.8 8276.1 15103 -6826.9 -6826.9 0.0003143 0.00028573 0.0003905 322.95 2024-05-07 18:36:42,074 INFO [main.py:798]
{rank 0/128} MD step = 2400 step time: 00:00:00.274250 Performance: 31.726 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-07 18:37:02,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 141.16 8663 15471 -6808 -6808 0.00019049 0.00030478 0.00045717 336.71 2024-05-07 18:37:38,387 INFO [main.py:798]
{rank 0/128} MD step = 2500 step time: 00:00:00.321851 Performance: 31.683 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 18:38:01,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 141.32 8657.7 15489 -6831.5 -6831.5 0.00036193 0.00034288 0.00060956 359.82 2024-05-07 18:38:29,834 INFO [main.py:798]
{rank 0/128} MD step = 2600 step time: 00:00:00.301227 Performance: 31.752 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 18:38:48,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 139.81 8489.6 15323 -6833.8 -6833.8 0.00037145 0.00027621 0.00053336 369.27 2024-05-07 18:39:22,553 INFO [main.py:798]
{rank 0/128} MD step = 2700 step time: 00:00:00.358176 Performance: 31.789 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 18:39:43,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 139.77 8340.5 15319 -6978.8 -6978.8 0.00029525 0.00055241 0.00060956 354.49 2024-05-07 18:40:17,764 INFO [main.py:798]
{rank 0/128} MD step = 2800 step time: 00:00:00.349979 Performance: 31.771 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 18:40:39,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 139.93 8519.4 15337 -6817.5 -6817.5 0.00049527 0.00040002 0.00053336 398.74 2024-05-07 18:41:13,230 INFO [main.py:798]
{rank 0/128} MD step = 2900 step time: 00:00:00.349315 Performance: 31.749 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-07 18:41:33,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 137.54 8228.9 15075 -6846 -6846 0.00038097 0.00045717 0.00058099 401.02 2024-05-07 18:42:05,196 INFO [main.py:798]
{rank 0/128} MD step = 3000 step time: 00:00:00.326356 Performance: 31.797 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 18:42:20,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 138.79 8359.8 15211 -6851.3 -6851.3 0.00030478 0.00034288 0.00034288 447.83 2024-05-07 18:42:52,786 INFO [main.py:798]
{rank 0/128} MD step = 3100 step time: 00:00:00.282473 Performance: 31.925 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-07 18:43:14,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 142.35 8760.7 15601 -6840.8 -6840.8 0.00055241 0.00028573 0.00056194 434.97 2024-05-07 18:43:53,866 INFO [main.py:798]
{rank 0/128} MD step = 3200 step time: 00:00:00.268166 Performance: 31.797 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-07 18:44:08,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 139.81 8423.7 15323 -6899.3 -6899.3 0.00041907 0.00034288 0.00048574 465.46 2024-05-07 18:44:49,286 INFO [main.py:798]
{rank 0/128} MD step = 3300 step time: 00:00:00.304136 Performance: 31.778 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-07 18:45:19,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 140.42 8500.3 15390 -6889.4 -6889.4 0.00030478 0.00023811 0.00049527 494.75 2024-05-07 18:45:55,837 INFO [main.py:798]
{rank 0/128} MD step = 3400 step time: 00:00:00.319538 Performance: 31.571 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-07 18:46:16,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 141.56 8663 15515 -6852 -6852 0.00041907 0.00030478 0.00040002 504.55 2024-05-07 18:46:53,769 INFO [main.py:798]
{rank 0/128} MD step = 3500 step time: 00:00:00.331334 Performance: 31.518 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-07 18:47:12,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 137.59 8231.6 15080 -6848.5 -6848.5 0.00053336 0.00045717 0.00038097 532.75 2024-05-07 18:47:50,108 INFO [main.py:798]
{rank 0/128} MD step = 3600 step time: 00:00:00.366237 Performance: 31.494 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 18:48:08,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 139.23 8386 15260 -6874.2 -6874.2 0.00024763 0.00023811 0.00051431 544.56 2024-05-07 18:48:48,438 INFO [main.py:798]
{rank 0/128} MD step = 3700 step time: 00:00:00.358710 Performance: 31.440 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 18:49:05,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 139.6 8418.3 15300 -6881.8 -6881.8 0.00045717 0.00043812 0.00053336 580.33 2024-05-07 18:49:45,444 INFO [main.py:798]
{rank 0/128} MD step = 3800 step time: 00:00:00.396020 Performance: 31.410 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 18:50:02,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 139.81 8451.7 15324 -6872.1 -6872.1 0.00045717 0.00032383 0.00041907 588.97 2024-05-07 18:50:38,503 INFO [main.py:798]
{rank 0/128} MD step = 3900 step time: 00:00:00.355476 Performance: 31.438 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-07 18:50:57,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 139.89 8447.5 15332 -6884.8 -6884.8 0.00047622 0.00030478 0.00049527 632.27 2024-05-07 18:51:30,621 INFO [main.py:798]
{rank 0/128} MD step = 4000 step time: 00:00:00.365008 Performance: 31.479 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 18:51:48,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 139.15 8437.2 15251 -6814.3 -6814.3 0.00045717 0.00036193 0.00049527 610.5 2024-05-07 18:52:24,345 INFO [main.py:798]
{rank 0/128} MD step = 4100 step time: 00:00:00.327046 Performance: 31.495 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 18:52:47,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 141.19 8673 15475 -6801.9 -6801.9 0.00040002 0.00034288 0.00028573 638.8 2024-05-07 18:53:25,495 INFO [main.py:798]
{rank 0/128} MD step = 4200 step time: 00:00:00.349088 Performance: 31.410 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 18:54:09,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 137.68 8218.8 15090 -6871.2 -6871.2 0.0004286 0.00015239 0.00053336 653.93 2024-05-07 18:54:47,135 INFO [main.py:798]
{rank 0/128} MD step = 4300 step time: 00:00:00.288735 Performance: 31.060 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-07 18:55:06,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 140.42 8543.7 15390 -6846 -6846 0.00036193 0.0004286 0.00046669 658.87 2024-05-07 18:55:38,811 INFO [main.py:798]
{rank 0/128} MD step = 4400 step time: 00:00:00.342157 Performance: 31.110 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-07 18:55:56,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 138.83 8437.4 15216 -6778.3 -6778.3 0.00034288 0.00015239 0.00062861 692.68 2024-05-07 18:56:32,821 INFO [main.py:798]
{rank 0/128} MD step = 4500 step time: 00:00:00.331108 Performance: 31.130 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-07 18:56:46,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 141.01 8642.3 15455 -6812.5 -6812.5 0.00048574 0.00043812 0.00072385 694.36 2024-05-07 18:57:23,574 INFO [main.py:798]
{rank 0/128} MD step = 4600 step time: 00:00:00.291888 Performance: 31.188 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-07 18:57:51,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 139.49 8450.5 15289 -6838.2 -6838.2 0.00022858 0.00057146 0.0004286 719.49 2024-05-07 18:58:25,912 INFO [main.py:798]
{rank 0/128} MD step = 4700 step time: 00:00:00.304674 Performance: 31.105 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-07 18:58:40,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 140.86 8622.6 15438 -6815.9 -6815.9 0.00028573 0.00034288 0.00057146 749.24 2024-05-07 18:59:18,647 INFO [main.py:798]
{rank 0/128} MD step = 4800 step time: 00:00:00.303015 Performance: 31.138 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-07 18:59:34,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 138.19 8321.6 15145 -6823.8 -6823.8 0.00034288 0.00038097 0.00040002 748.34 2024-05-07 19:00:10,534 INFO [main.py:798]
{rank 0/128} MD step = 4900 step time: 00:00:00.411616 Performance: 31.179 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-07 19:00:24,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 138.04 8245.4 15130 -6884.4 -6884.4 0.00032383 0.00057146 0.00046669 768.54 2024-05-07 19:00:56,457 INFO [main.py:798]
{rank 0/128} MD step = 5000 step time: 00:00:00.388127 Performance: 31.286 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-07 19:01:13,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 137.29 8171.1 15047 -6875.9 -6875.9 0.00047622 0.00053336 0.00045717 808.37 2024-05-07 19:01:49,343 INFO [main.py:798]
{rank 0/128} MD step = 5100 step time: 00:00:00.351917 Performance: 31.312 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-07 19:02:04,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 138.5 8311.3 15180 -6868.7 -6868.7 0.00025716 4.7622e-05 0.00057146 812.23 2024-05-07 19:02:40,101 INFO [main.py:798]
{rank 0/128} MD step = 5200 step time: 00:00:00.330072 Performance: 31.361 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-07 19:02:53,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 139.99 8485 15343 -6858.3 -6858.3 0.00038097 0.00064766 0.00040002 804.24 2024-05-07 19:03:32,346 INFO [main.py:798]
{rank 0/128} MD step = 5300 step time: 00:00:00.341736 Performance: 31.391 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-07 19:03:49,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 139.79 8475.9 15321 -6845.4 -6845.4 0.00045717 0.00053336 0.00053336 827.59 2024-05-07 19:04:24,933 INFO [main.py:798]
{rank 0/128} MD step = 5400 step time: 00:00:00.396308 Performance: 31.417 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-07 19:04:37,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 139.75 8475.3 15317 -6842 -6842 0.00041907 0.00034288 0.00046669 863.34 2024-05-07 19:05:15,621 INFO [main.py:798]
{rank 0/128} MD step = 5500 step time: 00:00:00.314722 Performance: 31.462 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-07 19:05:30,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 139.9 8439 15333 -6893.9 -6893.9 0.00041907 0.00057146 0.00060956 860.06 2024-05-07 19:06:07,275 INFO [main.py:798]
{rank 0/128} MD step = 5600 step time: 00:00:00.315540 Performance: 31.496 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-07 19:06:20,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 139.31 8480.9 15269 -6788.1 -6788.1 0.00040002 0.00041907 0.00046669 895.62 2024-05-07 19:06:58,610 INFO [main.py:798]
{rank 0/128} MD step = 5700 step time: 00:00:00.286938 Performance: 31.531 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-07 19:07:20,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 139.74 8429.2 15315 -6886.3 -6886.3 0.00028573 0.00047622 0.00040955 889.83 2024-05-07 19:07:58,304 INFO [main.py:798]
{rank 0/128} MD step = 5800 step time: 00:00:00.378312 Performance: 31.483 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-07 19:08:09,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 141.24 8609.2 15480 -6870.9 -6870.9 0.00015239 0.00032383 0.00057146 917.77 2024-05-07 19:08:44,452 INFO [main.py:798]
{rank 0/128} MD step = 5900 step time: 00:00:00.433938 Performance: 31.568 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-07 19:09:02,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 141.18 8573.5 15473 -6899.7 -6899.7 0.00041907 0.00029525 0.00040955 914.69 2024-05-07 19:09:34,648 INFO [main.py:798]
{rank 0/128} MD step = 6000 step time: 00:00:00.285375 Performance: 31.612 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-07 19:09:53,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 138.23 8257.3 15151 -6893.3 -6893.3 0.00038097 0.00057146 0.00028573 925.48 2024-05-07 19:10:31,043 INFO [main.py:798]
{rank 0/128} MD step = 6100 step time: 00:00:00.291632 Performance: 31.595 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-07 19:10:42,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 140.11 8564.5 15356 -6791.2 -6791.2 0.00058099 0.00034288 0.00043812 954.78 2024-05-07 19:11:20,942 INFO [main.py:798]
{rank 0/128} MD step = 6200 step time: 00:00:00.354249 Performance: 31.640 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-07 19:11:32,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 137.83 8282.5 15106 -6823.9 -6823.9 0.00026668 0.00060956 0.00038097 951.29 2024-05-07 19:12:11,063 INFO [main.py:798]
{rank 0/128} MD step = 6300 step time: 00:00:00.370297 Performance: 31.682 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-07 19:12:22,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 138.98 8427.2 15232 -6804.8 -6804.8 0.00013334 0.00043812 0.00045717 985.26 2024-05-07 19:12:51,518 INFO [main.py:798]
{rank 0/128} MD step = 6400 step time: 00:00:00.350622 Performance: 31.810 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-07 19:13:06,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 140.26 8593.4 15372 -6778.7 -6778.7 0.00045717 0.00038097 0.00068575 992.46 2024-05-07 19:13:43,600 INFO [main.py:798]
{rank 0/128} MD step = 6500 step time: 00:00:00.417120 Performance: 31.830 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-07 19:13:55,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 140.69 8579.2 15420 -6840.3 -6840.3 0.00045717 0.00030478 0.00053336 979.49 2024-05-07 19:14:30,968 INFO [main.py:798]
{rank 0/128} MD step = 6600 step time: 00:00:00.340125 Performance: 31.892 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-07 19:14:41,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 142.26 8705.6 15592 -6886.8 -6886.8 0.0003143 0.00047622 0.00030478 998.83 2024-05-07 19:15:16,831 INFO [main.py:798]
{rank 0/128} MD step = 6700 step time: 00:00:00.330453 Performance: 31.965 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-07 19:15:31,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 138.79 8343.6 15211 -6867.8 -6867.8 0.00028573 0.00037145 0.00041907 1026.8 2024-05-07 19:16:08,336 INFO [main.py:798]
{rank 0/128} MD step = 6800 step time: 00:00:00.411579 Performance: 31.987 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-07 19:16:25,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 143.18 8849.9 15693 -6843.1 -6843.1 0.00037145 0.00046669 0.00053336 1026.2 2024-05-07 19:17:01,713 INFO [main.py:798]
{rank 0/128} MD step = 6900 step time: 00:00:00.315349 Performance: 31.993 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-07 19:17:16,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 140.83 8583.9 15435 -6850.9 -6850.9 0.00030478 0.00043812 0.00036193 1036.7 2024-05-07 19:17:50,977 INFO [main.py:798]
{rank 0/128} MD step = 7000 step time: 00:00:00.362611 Performance: 32.033 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-07 19:18:02,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 141.7 8687.2 15531 -6843.6 -6843.6 0.00041907 0.00038097 0.00036193 1077.3 2024-05-07 19:18:38,082 INFO [main.py:798]
{rank 0/128} MD step = 7100 step time: 00:00:00.330436 Performance: 32.090 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-07 19:18:50,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 140.33 8455.2 15380 -6924.9 -6924.9 0.00040002 0.00038097 0.00057146 1076 2024-05-07 19:19:25,321 INFO [main.py:798]
{rank 0/128} MD step = 7200 step time: 00:00:00.299508 Performance: 32.145 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-07 19:19:36,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 141.25 8691.9 15481 -6788.8 -6788.8 0.00011429 0.00051431 0.00043812 1137.4 2024-05-07 19:20:15,095 INFO [main.py:798]
{rank 0/128} MD step = 7300 step time: 00:00:00.338935 Performance: 32.178 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 19:20:28,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 140.84 8616.5 15436 -6819.5 -6819.5 0.00045717 0.00038097 0.00022858 1145.8 2024-05-07 19:21:08,694 INFO [main.py:798]
{rank 0/128} MD step = 7400 step time: 00:00:00.308353 Performance: 32.178 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 19:21:23,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 141.4 8704.4 15498 -6793.2 -6793.2 0.00053336 0.00049527 0.00026668 1163.7 2024-05-07 19:22:02,305 INFO [main.py:798]
{rank 0/128} MD step = 7500 step time: 00:00:00.363693 Performance: 32.179 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-07 19:22:21,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 141.33 8597.2 15490 -6892.5 -6892.5 0.00044764 0.00034288 0.00053336 1168 2024-05-07 19:22:50,004 INFO [main.py:798]
{rank 0/128} MD step = 7600 step time: 00:00:00.359690 Performance: 32.227 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 19:23:06,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 139.03 8449.7 15238 -6788.6 -6788.6 0.00041907 0.00038097 0.00034288 1167.1 2024-05-07 19:23:42,270 INFO [main.py:798]
{rank 0/128} MD step = 7700 step time: 00:00:00.387965 Performance: 32.237 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 19:23:55,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 140.9 8626.9 15443 -6816 -6816 0.00053336 0.00053336 0.00045717 1198.4 2024-05-07 19:24:30,150 INFO [main.py:798]
{rank 0/128} MD step = 7800 step time: 00:00:00.386120 Performance: 32.281 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 19:24:43,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 140.5 8512.3 15399 -6886.4 -6886.4 0.00049527 0.00045717 0.00060956 1210.2 2024-05-07 19:25:18,150 INFO [main.py:798]
{rank 0/128} MD step = 7900 step time: 00:00:00.337932 Performance: 32.324 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 19:25:32,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 142.62 8751.4 15631 -6879.7 -6879.7 0.00038097 0.00038097 0.0003524 1255.1 2024-05-07 19:26:07,789 INFO [main.py:798]
{rank 0/128} MD step = 8000 step time: 00:00:00.354186 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 19:26:21,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 140.3 8488.7 15377 -6888.2 -6888.2 0.00026668 0.00022858 0.00053336 1251.7 2024-05-07 19:26:53,527 INFO [main.py:798]
{rank 0/128} MD step = 8100 step time: 00:00:00.264114 Performance: 32.410 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-07 19:27:09,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 137.92 8282.1 15117 -6834.5 -6834.5 0.00036193 0.00041907 0.0004286 1273.5 2024-05-07 19:27:41,611 INFO [main.py:798]
{rank 0/128} MD step = 8200 step time: 00:00:00.309276 Performance: 32.449 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 19:27:55,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 142.33 8718.2 15599 -6880.9 -6880.9 0.00046669 0.00041907 0.00060956 1274.3 2024-05-07 19:28:31,717 INFO [main.py:798]
{rank 0/128} MD step = 8300 step time: 00:00:00.263388 Performance: 32.472 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 19:28:57,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 140.14 8505.6 15359 -6853.3 -6853.3 0.00046669 0.00029525 0.00034288 1283 2024-05-07 19:29:30,094 INFO [main.py:798]
{rank 0/128} MD step = 8400 step time: 00:00:00.277567 Performance: 32.434 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 19:30:08,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 139.67 8530.1 15308 -6778.2 -6778.2 0.00024287 0.00050003 0.00046669 1311.6 2024-05-07 19:30:40,190 INFO [main.py:798]
{rank 0/128} MD step = 8500 step time: 00:00:00.436232 Performance: 32.314 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 19:31:07,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 139.34 8503.2 15272 -6768.8 -6768.8 0.00045717 0.00019049 0.00038097 1314.8 2024-05-07 19:31:37,994 INFO [main.py:798]
{rank 0/128} MD step = 8600 step time: 00:00:00.328698 Performance: 32.284 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 19:32:01,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 140.79 8672.1 15431 -6758.6 -6758.6 0.00030478 0.00011429 0.00059051 1340.4 2024-05-07 19:32:42,920 INFO [main.py:798]
{rank 0/128} MD step = 8700 step time: 00:00:00.368603 Performance: 32.205 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 19:33:05,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 142.48 8689.7 15616 -6926.6 -6926.6 0.00047622 0.00040955 0.00045717 1342.2 2024-05-07 19:33:37,567 INFO [main.py:798]
{rank 0/128} MD step = 8800 step time: 00:00:00.329925 Performance: 32.198 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-07 19:33:53,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 141.65 8717.7 15525 -6807.6 -6807.6 0.00036193 0.00041907 0.00038097 1352.7 2024-05-07 19:34:29,276 INFO [main.py:798]
{rank 0/128} MD step = 8900 step time: 00:00:00.294600 Performance: 32.212 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 19:34:43,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 139.1 8318 15245 -6927.4 -6927.4 0.00049527 0.00060956 0.00055241 1374.1 2024-05-07 19:35:19,324 INFO [main.py:798]
{rank 0/128} MD step = 9000 step time: 00:00:00.358335 Performance: 32.236 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 19:35:30,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 141.36 8553.1 15493 -6940.1 -6940.1 0.00045717 0.00036193 0.00053336 1398.7 2024-05-07 19:36:04,382 INFO [main.py:798]
{rank 0/128} MD step = 9100 step time: 00:00:00.446379 Performance: 32.292 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 19:36:16,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 137.14 8210.5 15031 -6820.5 -6820.5 0.00045717 0.00022858 0.00053336 1434 2024-05-07 19:36:49,739 INFO [main.py:798]
{rank 0/128} MD step = 9200 step time: 00:00:00.361014 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 19:37:03,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 140.66 8544.1 15417 -6872.6 -6872.6 0.00038097 0.00057146 0.00049527 1430.3 2024-05-07 19:37:37,787 INFO [main.py:798]
{rank 0/128} MD step = 9300 step time: 00:00:00.312606 Performance: 32.381 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 19:37:50,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 140.26 8503.1 15373 -6869.8 -6869.8 0.00045717 0.00034288 0.00055241 1469.5 2024-05-07 19:38:29,082 INFO [main.py:798]
{rank 0/128} MD step = 9400 step time: 00:00:00.369758 Performance: 32.394 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 19:38:39,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 142.29 8770.2 15596 -6825.4 -6825.4 0.00026668 0.00015239 0.00034288 1483 2024-05-07 19:39:16,278 INFO [main.py:798]
{rank 0/128} MD step = 9500 step time: 00:00:00.344616 Performance: 32.434 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 19:39:26,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 137.78 8287.7 15101 -6812.9 -6812.9 0.00036669 0.00068575 0.00061908 1489.1 2024-05-07 19:39:59,833 INFO [main.py:798]
{rank 0/128} MD step = 9600 step time: 00:00:00.397371 Performance: 32.495 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 19:40:14,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 139.16 8485.1 15252 -6766.7 -6766.7 0.00049527 0.00049527 0.00062861 1522.3 2024-05-07 19:40:48,865 INFO [main.py:798]
{rank 0/128} MD step = 9700 step time: 00:00:00.325296 Performance: 32.521 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 19:41:07,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 139.01 8381.3 15236 -6854.7 -6854.7 0.00037145 0.00045717 0.00049527 1535.8 2024-05-07 19:41:42,550 INFO [main.py:798]
{rank 0/128} MD step = 9800 step time: 00:00:00.269308 Performance: 32.518 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 19:41:55,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 139.65 8495.5 15306 -6810.2 -6810.2 0.00043812 0.00034288 0.00052384 1573.7 2024-05-07 19:42:34,722 INFO [main.py:798]
{rank 0/128} MD step = 9900 step time: 00:00:00.274460 Performance: 32.524 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 19:42:48,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 140.45 8628.4 15394 -6765.6 -6765.6 0.00045717 0.00047622 0.00049527 1557.4 2024-05-07 19:43:29,188 INFO [main.py:798]
{rank 0/128} MD step = 10000 step time: 00:00:00.303432 Performance: 32.516 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 19:43:41,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 140.18 8546.5 15363 -6816.9 -6816.9 0.00053336 0.0003524 0.00060956 1590.4 2024-05-07 19:44:18,639 INFO [main.py:798]
{rank 0/128} MD step = 10100 step time: 00:00:00.357805 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:44:35,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 138.87 8339.7 15220 -6880.3 -6880.3 0.00038097 0.00030478 0.00048574 1589.7 2024-05-07 19:45:11,713 INFO [main.py:798]
{rank 0/128} MD step = 10200 step time: 00:00:00.398694 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:45:27,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 138.54 8350.5 15184 -6833.4 -6833.4 0.00026668 0.00051431 0.00045717 1609.5 2024-05-07 19:46:04,155 INFO [main.py:798]
{rank 0/128} MD step = 10300 step time: 00:00:00.368265 Performance: 32.542 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:46:20,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 137.79 8219 15102 -6883.2 -6883.2 0.00040955 0.00047622 0.00047622 1611.7 2024-05-07 19:46:55,301 INFO [main.py:798]
{rank 0/128} MD step = 10400 step time: 00:00:00.328525 Performance: 32.554 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:47:12,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 139.93 8435.7 15337 -6901.2 -6901.2 0.00030478 0.00032383 0.00053336 1628.1 2024-05-07 19:47:44,498 INFO [main.py:798]
{rank 0/128} MD step = 10500 step time: 00:00:00.298318 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 19:47:58,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 142.68 8845.4 15638 -6792.2 -6792.2 0.00032383 0.00049527 0.00040955 1654.3 2024-05-07 19:48:34,328 INFO [main.py:798]
{rank 0/128} MD step = 10600 step time: 00:00:00.375245 Performance: 32.595 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 19:48:51,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 138.99 8423.2 15234 -6810.5 -6810.5 0.00019049 0.00030002 0.00041907 1649.8 2024-05-07 19:49:23,203 INFO [main.py:798]
{rank 0/128} MD step = 10700 step time: 00:00:00.311740 Performance: 32.619 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 19:49:39,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 140.33 8537.7 15381 -6842.9 -6842.9 0.00029049 0.00028573 0.00024287 1684.3 2024-05-07 19:50:16,104 INFO [main.py:798]
{rank 0/128} MD step = 10800 step time: 00:00:00.310875 Performance: 32.619 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 19:50:41,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 140.5 8551.9 15399 -6846.7 -6846.7 0.00057146 0.00015239 0.00051431 1694.9 2024-05-07 19:51:19,672 INFO [main.py:798]
{rank 0/128} MD step = 10900 step time: 00:00:00.293265 Performance: 32.560 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:51:38,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 139.5 8450.4 15289 -6838.8 -6838.8 0.00026668 0.00041907 0.00053336 1709 2024-05-07 19:52:18,505 INFO [main.py:798]
{rank 0/128} MD step = 11000 step time: 00:00:00.364957 Performance: 32.528 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 19:52:39,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 138.77 8364.4 15209 -6844.7 -6844.7 0.00045717 0.00040955 0.00049527 1725.6 2024-05-07 19:53:20,197 INFO [main.py:798]
{rank 0/128} MD step = 11100 step time: 00:00:00.327879 Performance: 32.480 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 19:53:37,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 138.87 8363.6 15220 -6856.8 -6856.8 0.00043812 0.00040002 0.00057146 1753.9 2024-05-07 19:54:16,387 INFO [main.py:798]
{rank 0/128} MD step = 11200 step time: 00:00:00.300442 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 19:54:29,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 139.97 8508 15341 -6833.3 -6833.3 0.00045717 0.00024763 0.00062861 1738.1 2024-05-07 19:55:05,862 INFO [main.py:798]
{rank 0/128} MD step = 11300 step time: 00:00:00.385310 Performance: 32.484 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 19:55:19,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 139.69 8482.7 15310 -6827.4 -6827.4 0.00053336 0.00053336 0.00041907 1769 2024-05-07 19:55:49,983 INFO [main.py:798]
{rank 0/128} MD step = 11400 step time: 00:00:00.350830 Performance: 32.533 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 19:56:03,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 137.89 8183.2 15113 -6930.2 -6930.2 0.00047622 0.00047622 0.0004286 1780.7 2024-05-07 19:56:39,949 INFO [main.py:798]
{rank 0/128} MD step = 11500 step time: 00:00:00.316272 Performance: 32.550 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:56:55,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 139.33 8423.5 15271 -6847.6 -6847.6 0.00030478 0.00022858 0.00049527 1802.6 2024-05-07 19:57:31,516 INFO [main.py:798]
{rank 0/128} MD step = 11600 step time: 00:00:00.293509 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:57:46,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 142.39 8737.6 15606 -6868.5 -6868.5 0.00034288 0.00053336 0.00030478 1825.2 2024-05-07 19:58:24,008 INFO [main.py:798]
{rank 0/128} MD step = 11700 step time: 00:00:00.313582 Performance: 32.561 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 19:58:40,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 140.17 8536.7 15363 -6826.2 -6826.2 0.00041907 0.00026668 0.0005667 1819 2024-05-07 19:59:13,924 INFO [main.py:798]
{rank 0/128} MD step = 11800 step time: 00:00:00.348629 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 19:59:37,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 140.7 8624.7 15421 -6796.3 -6796.3 0.00057146 0.00026668 0.00058099 1827.8 2024-05-07 20:00:14,973 INFO [main.py:798]
{rank 0/128} MD step = 11900 step time: 00:00:00.340356 Performance: 32.536 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 20:00:38,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 140.16 8544 15362 -6818.2 -6818.2 0.00025716 0.00047622 0.00068575 1857.1 2024-05-07 20:01:16,923 INFO [main.py:798]
{rank 0/128} MD step = 12000 step time: 00:00:00.346642 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 20:01:34,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 138.57 8352.1 15187 -6835 -6835 0.00051431 0.00049527 0.00046669 1865.5 2024-05-07 20:02:15,400 INFO [main.py:798]
{rank 0/128} MD step = 12100 step time: 00:00:00.346543 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 20:02:38,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 140.3 8469.9 15377 -6907.3 -6907.3 0.00019049 0.00041907 0.00057146 1851.6 2024-05-07 20:03:13,827 INFO [main.py:798]
{rank 0/128} MD step = 12200 step time: 00:00:00.312014 Performance: 32.438 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 20:03:32,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 141.98 8710 15561 -6850.8 -6850.8 0.00015239 0.00051431 0.00049527 1881.3 2024-05-07 20:04:11,666 INFO [main.py:798]
{rank 0/128} MD step = 12300 step time: 00:00:00.321518 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 20:04:28,221 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 141.09 8703.1 15464 -6760.6 -6760.6 0.00038097 0.00051431 0.00043812 1887.5 2024-05-07 20:05:07,436 INFO [main.py:798]
{rank 0/128} MD step = 12400 step time: 00:00:00.302430 Performance: 32.404 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 20:05:26,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 138.93 8380.3 15226 -6846.1 -6846.1 0.00036193 0.00036193 0.00038097 1919.8 2024-05-07 20:06:04,942 INFO [main.py:798]
{rank 0/128} MD step = 12500 step time: 00:00:00.291029 Performance: 32.383 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:06:24,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 141.46 8629.1 15504 -6875.2 -6875.2 0.00034288 0.00030478 0.00057146 1927.9 2024-05-07 20:07:02,675 INFO [main.py:798]
{rank 0/128} MD step = 12600 step time: 00:00:00.307730 Performance: 32.362 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:07:15,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 143.08 8844.6 15682 -6837.4 -6837.4 0.00053336 0.00045717 0.00045717 1953.5 2024-05-07 20:07:52,535 INFO [main.py:798]
{rank 0/128} MD step = 12700 step time: 00:00:00.348342 Performance: 32.379 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:08:08,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 137.96 8200.1 15121 -6920.9 -6920.9 0.0004286 0.00048574 0.00034288 1955.7 2024-05-07 20:08:44,368 INFO [main.py:798]
{rank 0/128} MD step = 12800 step time: 00:00:00.388287 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:08:59,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 139.97 8559.7 15341 -6781.7 -6781.7 0.00041907 0.00041907 0.00045717 1968.5 2024-05-07 20:09:34,137 INFO [main.py:798]
{rank 0/128} MD step = 12900 step time: 00:00:00.306590 Performance: 32.403 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 20:09:47,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 139.37 8407.9 15275 -6866.7 -6866.7 0.00047622 0.00043812 0.00057146 2004.4 2024-05-07 20:10:25,656 INFO [main.py:798]
{rank 0/128} MD step = 13000 step time: 00:00:00.330889 Performance: 32.412 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 20:10:42,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 140.51 8499.5 15400 -6900.5 -6900.5 0.00038097 0.00038097 0.00045717 1980.5 2024-05-07 20:11:19,386 INFO [main.py:798]
{rank 0/128} MD step = 13100 step time: 00:00:00.307203 Performance: 32.410 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-07 20:11:38,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 139.83 8477.7 15325 -6847.6 -6847.6 0.00028573 0.00045717 0.00043812 2011.6 2024-05-07 20:12:17,543 INFO [main.py:798]
{rank 0/128} MD step = 13200 step time: 00:00:00.353439 Performance: 32.388 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:12:32,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 139.22 8492.5 15258 -6765.9 -6765.9 0.00015239 0.00046669 0.00045717 2056.1 2024-05-07 20:13:12,306 INFO [main.py:798]
{rank 0/128} MD step = 13300 step time: 00:00:00.412183 Performance: 32.381 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:13:26,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 137.75 8316.1 15098 -6781.6 -6781.6 0.0004286 0.00015239 0.00043812 2062 2024-05-07 20:14:06,471 INFO [main.py:798]
{rank 0/128} MD step = 13400 step time: 00:00:00.360774 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:14:21,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 141.01 8567.3 15455 -6887.9 -6887.9 0.00030478 0.00057146 0.00038097 2076.1 2024-05-07 20:15:03,602 INFO [main.py:798]
{rank 0/128} MD step = 13500 step time: 00:00:00.295403 Performance: 32.361 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:15:16,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 141.14 8483.5 15469 -6985.4 -6985.4 0.00036193 0.00041907 0.00043812 2093.9 2024-05-07 20:15:58,170 INFO [main.py:798]
{rank 0/128} MD step = 13600 step time: 00:00:00.314085 Performance: 32.355 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 20:16:14,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 140.5 8494.7 15399 -6904.5 -6904.5 0.00038097 0.00045717 0.00057146 2091.8 2024-05-07 20:16:50,381 INFO [main.py:798]
{rank 0/128} MD step = 13700 step time: 00:00:00.331417 Performance: 32.361 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:17:04,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 138.15 8274.8 15141 -6866.2 -6866.2 0.00038097 0.00041907 0.00041907 2121.1 2024-05-07 20:17:43,205 INFO [main.py:798]
{rank 0/128} MD step = 13800 step time: 00:00:00.407489 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:17:57,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 139.15 8412.5 15251 -6838.7 -6838.7 0.00022858 0.00043812 0.00043812 2149 2024-05-07 20:18:35,905 INFO [main.py:798]
{rank 0/128} MD step = 13900 step time: 00:00:00.422352 Performance: 32.366 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:18:52,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 139.82 8413.8 15324 -6910.3 -6910.3 0.00030478 0.00051431 0.00055241 2154.7 2024-05-07 20:19:30,675 INFO [main.py:798]
{rank 0/128} MD step = 14000 step time: 00:00:00.378370 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:19:44,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 138.72 8293 15204 -6910.6 -6910.6 0.00030478 0.00043812 0.00049527 2159 2024-05-07 20:20:22,987 INFO [main.py:798]
{rank 0/128} MD step = 14100 step time: 00:00:00.313458 Performance: 32.365 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 20:21:01,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 141.21 8589.5 15477 -6887.2 -6887.2 0.00049527 0.00019049 0.00044764 2160.1 2024-05-07 20:21:38,787 INFO [main.py:798]
{rank 0/128} MD step = 14200 step time: 00:00:00.373016 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-07 20:21:53,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 139.12 8429.3 15247 -6818 -6818 0.00024763 0.00038097 0.00052384 2203.6 2024-05-07 20:22:31,343 INFO [main.py:798]
{rank 0/128} MD step = 14300 step time: 00:00:00.311284 Performance: 32.274 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-07 20:22:44,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 139.05 8479.7 15240 -6760.8 -6760.8 0.00041907 0.00038097 0.0003143 2237.6 2024-05-07 20:23:22,025 INFO [main.py:798]
{rank 0/128} MD step = 14400 step time: 00:00:00.343071 Performance: 32.286 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 20:23:31,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 140.26 8487.9 15372 -6884.3 -6884.3 0.00048574 0.00057146 0.00049527 2222.1 2024-05-07 20:24:14,560 INFO [main.py:798]
{rank 0/128} MD step = 14500 step time: 00:00:00.403052 Performance: 32.290 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-07 20:24:52,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 140.73 8504.6 15425 -6920 -6920 0.00049527 0.00041907 0.00052384 2250.2 2024-05-07 20:25:29,141 INFO [main.py:798]
{rank 0/128} MD step = 14600 step time: 00:00:00.354600 Performance: 32.203 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 20:25:43,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 139.78 8486.6 15320 -6833.7 -6833.7 0.00030478 0.00057146 0.00026668 2274.7 2024-05-07 20:26:20,366 INFO [main.py:798]
{rank 0/128} MD step = 14700 step time: 00:00:00.388137 Performance: 32.213 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-07 20:26:35,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 138.91 8447.9 15225 -6776.9 -6776.9 0.00032383 0.00030478 0.00045717 2283.4 2024-05-07 20:27:11,742 INFO [main.py:798]
{rank 0/128} MD step = 14800 step time: 00:00:00.405819 Performance: 32.222 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-07 20:27:24,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 139.82 8430.8 15325 -6893.7 -6893.7 0.00037145 0.00045717 0.0004286 2280.9 2024-05-07 20:27:59,960 INFO [main.py:798]
{rank 0/128} MD step = 14900 step time: 00:00:00.336127 Performance: 32.244 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 20:28:15,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 140.54 8573.6 15403 -6829.7 -6829.7 0.00030478 0.00046669 0.00040002 2332.8 2024-05-07 20:28:51,636 INFO [main.py:798]
{rank 0/128} MD step = 15000 step time: 00:00:00.397123 Performance: 32.252 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-07 20:29:01,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 139.52 8503.6 15291 -6787.7 -6787.7 0.00041907 0.00045717 0.00043812 2342.5 2024-05-07 20:29:36,201 INFO [main.py:798]
{rank 0/128} MD step = 15100 step time: 00:00:00.356414 Performance: 32.288 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-07 20:29:44,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 141.48 8641.3 15506 -6864.6 -6864.6 0.00047622 0.00024763 0.00057146 2369.8 2024-05-07 20:30:22,666 INFO [main.py:798]
{rank 0/128} MD step = 15200 step time: 00:00:00.312165 Performance: 32.316 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 20:30:41,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 141.07 8618.6 15462 -6843.3 -6843.3 0.00036193 0.00041907 0.00030478 2371.6 2024-05-07 20:31:17,891 INFO [main.py:798]
{rank 0/128} MD step = 15300 step time: 00:00:00.374860 Performance: 32.309 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 20:31:34,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 138.14 8322.5 15141 -6818.3 -6818.3 0.00034288 0.00020954 0.00041907 2419.5 2024-05-07 20:32:10,992 INFO [main.py:798]
{rank 0/128} MD step = 15400 step time: 00:00:00.367149 Performance: 32.310 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 20:32:21,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 137.03 8156.1 15019 -6863.1 -6863.1 0.00032383 0.00053336 0.00051431 2461.6 2024-05-07 20:32:59,713 INFO [main.py:798]
{rank 0/128} MD step = 15500 step time: 00:00:00.344004 Performance: 32.329 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 20:33:16,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 139.16 8354.2 15252 -6897.5 -6897.5 0.00051431 0.00030478 0.00055241 2452.4 2024-05-07 20:33:53,270 INFO [main.py:798]
{rank 0/128} MD step = 15600 step time: 00:00:00.347024 Performance: 32.328 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 20:34:05,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 141.12 8659.2 15466 -6807.1 -6807.1 0.00041907 0.0004286 0.00045717 2467.4 2024-05-07 20:34:40,007 INFO [main.py:798]
{rank 0/128} MD step = 15700 step time: 00:00:00.355584 Performance: 32.354 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 20:34:52,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 138.35 8363.1 15163 -6800 -6800 0.00041907 0.00030478 0.00045717 2458.5 2024-05-07 20:35:28,760 INFO [main.py:798]
{rank 0/128} MD step = 15800 step time: 00:00:00.372250 Performance: 32.372 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-07 20:35:40,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 140.64 8611.4 15414 -6802.6 -6802.6 0.00026668 0.00034288 0.00045717 2493.5 2024-05-07 20:36:18,576 INFO [main.py:798]
{rank 0/128} MD step = 15900 step time: 00:00:00.342018 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 20:36:27,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 139.26 8372 15263 -6891 -6891 0.00038097 0.00046669 0.00041907 2518.3 2024-05-07 20:37:09,568 INFO [main.py:798]
{rank 0/128} MD step = 16000 step time: 00:00:00.369945 Performance: 32.395 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 20:37:22,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 140.56 8567.4 15405 -6838 -6838 0.00017144 0.00030478 0.00065718 2517.2 2024-05-07 20:37:57,322 INFO [main.py:798]
{rank 0/128} MD step = 16100 step time: 00:00:00.330037 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 20:38:15,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 141.89 8708.2 15552 -6843.6 -6843.6 0.00015239 0.00043336 0.00055241 2544.4 2024-05-07 20:38:45,708 INFO [main.py:798]
{rank 0/128} MD step = 16200 step time: 00:00:00.350305 Performance: 32.434 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 20:39:03,980 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 141.16 8609.6 15471 -6861.7 -6861.7 0.00034288 0.00043812 0.00053336 2566 2024-05-07 20:39:37,433 INFO [main.py:798]
{rank 0/128} MD step = 16300 step time: 00:00:00.282779 Performance: 32.440 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 20:39:49,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 141.76 8638.3 15537 -6899.1 -6899.1 0.00032383 0.00047622 0.00045717 2576.6 2024-05-07 20:40:29,506 INFO [main.py:798]
{rank 0/128} MD step = 16400 step time: 00:00:00.303389 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 20:40:41,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 139.73 8407.7 15314 -6906.5 -6906.5 0.00057146 0.00047622 0.00049527 2620.6 2024-05-07 20:41:21,642 INFO [main.py:798]
{rank 0/128} MD step = 16500 step time: 00:00:00.400446 Performance: 32.449 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 20:41:39,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 140.12 8544.4 15357 -6813.1 -6813.1 0.00024763 0.00048574 0.00043812 2642 2024-05-07 20:42:19,211 INFO [main.py:798]
{rank 0/128} MD step = 16600 step time: 00:00:00.427963 Performance: 32.433 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 20:42:32,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 139.56 8455.7 15296 -6840.3 -6840.3 0.00034288 0.00038097 0.00026668 2646.2 2024-05-07 20:43:06,188 INFO [main.py:798]
{rank 0/128} MD step = 16700 step time: 00:00:00.391673 Performance: 32.456 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-07 20:43:19,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 139.76 8528.9 15318 -6789 -6789 0.00034288 0.00033335 0.00057146 2672.4 2024-05-07 20:43:53,720 INFO [main.py:798]
{rank 0/128} MD step = 16800 step time: 00:00:00.296218 Performance: 32.477 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 20:44:05,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 140.07 8491.1 15352 -6860.8 -6860.8 0.00037145 0.00028573 0.00040002 2662.7 2024-05-07 20:44:46,411 INFO [main.py:798]
{rank 0/128} MD step = 16900 step time: 00:00:00.361463 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 20:45:02,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 139.81 8508 15323 -6815 -6815 0.00032383 0.00045717 0.00044764 2670.4 2024-05-07 20:45:40,794 INFO [main.py:798]
{rank 0/128} MD step = 17000 step time: 00:00:00.470262 Performance: 32.474 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 20:45:57,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 141.32 8668.4 15489 -6820.2 -6820.2 0.00022858 0.00032383 0.00060956 2684.2 2024-05-07 20:46:30,067 INFO [main.py:798]
{rank 0/128} MD step = 17100 step time: 00:00:00.386003 Performance: 32.488 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 20:46:51,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 139.7 8478.6 15311 -6832.2 -6832.2 0.00045717 0.00047622 0.00041907 2733.1 2024-05-07 20:47:27,528 INFO [main.py:798]
{rank 0/128} MD step = 17200 step time: 00:00:00.294973 Performance: 32.473 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 20:47:39,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 140.69 8613.9 15420 -6806.4 -6806.4 0.00020954 0.00034288 0.00053336 2729 2024-05-07 20:48:18,997 INFO [main.py:798]
{rank 0/128} MD step = 17300 step time: 00:00:00.350759 Performance: 32.479 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 20:48:34,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 140.29 8508.2 15376 -6867.8 -6867.8 0.00027621 0.00038097 0.00038097 2746.2 2024-05-07 20:49:15,968 INFO [main.py:798]
{rank 0/128} MD step = 17400 step time: 00:00:00.376145 Performance: 32.466 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 20:49:34,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 137.98 8279.3 15123 -6843.4 -6843.4 0.00032383 0.00051431 0.00051431 2767.4 2024-05-07 20:50:13,886 INFO [main.py:798]
{rank 0/128} MD step = 17500 step time: 00:00:00.364296 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 20:50:26,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 135.94 8179.3 14899 -6719.6 -6719.6 0.00064766 0.00038097 0.00062861 2786.8 2024-05-07 20:51:04,381 INFO [main.py:798]
{rank 0/128} MD step = 17600 step time: 00:00:00.408366 Performance: 32.459 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-07 20:51:15,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 141.32 8720.6 15489 -6768.5 -6768.5 0.00034288 0.00044764 0.00053336 2788.3 2024-05-07 20:51:47,234 INFO [main.py:798]
{rank 0/128} MD step = 17700 step time: 00:00:00.372987 Performance: 32.495 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 20:51:59,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 138.6 8471.2 15191 -6719.5 -6719.5 0.00028573 0.00045717 0.00045717 2807 2024-05-07 20:52:35,607 INFO [main.py:798]
{rank 0/128} MD step = 17800 step time: 00:00:00.301733 Performance: 32.512 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 20:52:54,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 139.44 8377.3 15282 -6905 -6905 0.00033335 0.00041907 0.00049527 2804.3 2024-05-07 20:53:29,333 INFO [main.py:798]
{rank 0/128} MD step = 17900 step time: 00:00:00.344040 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 20:53:41,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 139.21 8377.6 15258 -6880.4 -6880.4 0.00032383 0.00030478 0.00047622 2832.7 2024-05-07 20:54:17,724 INFO [main.py:798]
{rank 0/128} MD step = 18000 step time: 00:00:00.330681 Performance: 32.526 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 20:54:33,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 140.07 8511.8 15352 -6840.2 -6840.2 0.00045717 0.00049527 0.00053336 2860.7 2024-05-07 20:55:09,006 INFO [main.py:798]
{rank 0/128} MD step = 18100 step time: 00:00:00.383374 Performance: 32.532 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 20:55:19,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 140.46 8534.5 15395 -6860.6 -6860.6 0.00020954 0.00034288 0.00048574 2873 2024-05-07 20:55:53,775 INFO [main.py:798]
{rank 0/128} MD step = 18200 step time: 00:00:00.331896 Performance: 32.560 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 20:56:06,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 140.64 8599 15415 -6815.7 -6815.7 0.00038097 0.00041907 0.00041907 2892.3 2024-05-07 20:56:42,834 INFO [main.py:798]
{rank 0/128} MD step = 18300 step time: 00:00:00.330543 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 20:57:00,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 139.98 8418.2 15342 -6923.8 -6923.8 0.00038097 0.00024763 0.00040002 2909 2024-05-07 20:57:36,380 INFO [main.py:798]
{rank 0/128} MD step = 18400 step time: 00:00:00.294459 Performance: 32.572 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 20:57:51,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 141.39 8510.9 15496 -6985.2 -6985.2 0.00048098 0.00026668 0.00055241 2901.8 2024-05-07 20:58:29,791 INFO [main.py:798]
{rank 0/128} MD step = 18500 step time: 00:00:00.413485 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 20:58:42,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 139.57 8471.3 15297 -6825.6 -6825.6 0.00051431 0.00050479 0.00068575 2949.2 2024-05-07 20:59:20,121 INFO [main.py:798]
{rank 0/128} MD step = 18600 step time: 00:00:00.411497 Performance: 32.580 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 20:59:33,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 141.02 8566.2 15456 -6890.1 -6890.1 0.00049527 0.00030478 0.00032383 2968.5 2024-05-07 21:00:07,356 INFO [main.py:798]
{rank 0/128} MD step = 18700 step time: 00:00:00.388758 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 21:00:20,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 141.24 8648.1 15480 -6831.5 -6831.5 0.00032383 0.00027144 0.00045717 2978.9 2024-05-07 21:01:00,938 INFO [main.py:798]
{rank 0/128} MD step = 18800 step time: 00:00:00.423183 Performance: 32.597 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 21:01:20,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 143.02 8801.4 15675 -6873.7 -6873.7 0.00030478 0.00041907 0.00053336 2995.2 2024-05-07 21:01:55,719 INFO [main.py:798]
{rank 0/128} MD step = 18900 step time: 00:00:00.515407 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 21:02:14,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 141.9 8710.1 15552 -6842 -6842 0.00024763 0.00022858 0.00062861 3000.4 2024-05-07 21:02:50,463 INFO [main.py:798]
{rank 0/128} MD step = 19000 step time: 00:00:00.312142 Performance: 32.586 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 21:03:05,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 141.37 8709.9 15495 -6784.9 -6784.9 0.00041907 0.00029525 0.00045717 3029.8 2024-05-07 21:03:42,862 INFO [main.py:798]
{rank 0/128} MD step = 19100 step time: 00:00:00.298132 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 21:04:00,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 139.35 8453.9 15273 -6819.1 -6819.1 0.00047622 0.00049527 0.00055241 3039.5 2024-05-07 21:04:35,789 INFO [main.py:798]
{rank 0/128} MD step = 19200 step time: 00:00:00.263154 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 21:04:55,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 141.03 8663 15457 -6793.6 -6793.6 0.00026668 0.00049527 0.00041907 3076.8 2024-05-07 21:05:33,275 INFO [main.py:798]
{rank 0/128} MD step = 19300 step time: 00:00:00.358327 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 21:05:47,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 140.74 8565.6 15425 -6859.6 -6859.6 0.00044764 0.00057146 0.00041907 3070 2024-05-07 21:06:25,794 INFO [main.py:798]
{rank 0/128} MD step = 19400 step time: 00:00:00.420397 Performance: 32.575 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 21:06:43,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 138.09 8258 15135 -6877.2 -6877.2 0.00038097 0.00024763 0.00060956 3126.7 2024-05-07 21:07:22,533 INFO [main.py:798]
{rank 0/128} MD step = 19500 step time: 00:00:00.410340 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-07 21:07:41,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 140.11 8659.9 15356 -6696.6 -6696.6 0.00039526 0.00030478 0.00050479 3133.4 2024-05-07 21:08:21,925 INFO [main.py:798]
{rank 0/128} MD step = 19600 step time: 00:00:00.411254 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-07 21:08:39,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 139.68 8457.5 15309 -6851.2 -6851.2 0.00049527 0.00041907 0.00036193 3146.7 2024-05-07 21:09:19,335 INFO [main.py:798]
{rank 0/128} MD step = 19700 step time: 00:00:00.375270 Performance: 32.531 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 21:09:29,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 139.04 8379.3 15239 -6859.7 -6859.7 0.00045717 0.00045717 0.00060956 3146.5 2024-05-07 21:10:11,561 INFO [main.py:798]
{rank 0/128} MD step = 19800 step time: 00:00:00.399103 Performance: 32.533 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 21:10:34,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 140.47 8582.8 15395 -6812.5 -6812.5 0.00043812 0.00041907 0.00029525 3165.9 2024-05-07 21:11:08,904 INFO [main.py:798]
{rank 0/128} MD step = 19900 step time: 00:00:00.399398 Performance: 32.520 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 21:11:33,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 136.81 8181 14995 -6813.9 -6813.9 0.00036193 0.00043812 0.00060956 3199.8 2024-05-07 21:12:08,237 INFO [main.py:798]
{rank 0/128} MD step = 20000 step time: 00:00:00.382094 Performance: 32.501 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 21:12:25,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 140.62 8592.4 15413 -6820.2 -6820.2 0.00049527 0.00058099 0.00045717 3220.3 2024-05-07 21:12:59,949 INFO [main.py:798]
{rank 0/128} MD step = 20100 step time: 00:00:00.384007 Performance: 32.506 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 21:13:23,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 140.94 8595.6 15447 -6851.3 -6851.3 0.00049527 0.00038097 0.00053336 3223.5 2024-05-07 21:13:54,590 INFO [main.py:798]
{rank 0/128} MD step = 20200 step time: 00:00:00.330917 Performance: 32.501 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 21:14:09,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 138.27 8321.3 15154 -6833 -6833 0.00060003 0.00057146 0.00068575 3251.2 2024-05-07 21:14:48,610 INFO [main.py:798]
{rank 0/128} MD step = 20300 step time: 00:00:00.327700 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 21:15:06,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 139.89 8378.8 15332 -6953.5 -6953.5 0.00041907 0.0003524 0.00053336 3257.7 2024-05-07 21:15:43,124 INFO [main.py:798]
{rank 0/128} MD step = 20400 step time: 00:00:00.318709 Performance: 32.495 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 21:15:58,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 138.59 8228.7 15190 -6961.3 -6961.3 0.00033335 0.00041907 0.00055241 3271 2024-05-07 21:16:35,894 INFO [main.py:798]
{rank 0/128} MD step = 20500 step time: 00:00:00.399913 Performance: 32.496 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 21:16:47,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 139.54 8460.6 15294 -6833.4 -6833.4 0.00047622 0.00048574 0.00049527 3305.2 2024-05-07 21:17:28,861 INFO [main.py:798]
{rank 0/128} MD step = 20600 step time: 00:00:00.406898 Performance: 32.497 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 21:17:43,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 141.85 8733.8 15547 -6813.4 -6813.4 0.00038097 0.00043812 0.00058099 3297.6 2024-05-07 21:18:21,269 INFO [main.py:798]
{rank 0/128} MD step = 20700 step time: 00:00:00.353934 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 21:18:37,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 137.94 8189.3 15119 -6929.6 -6929.6 0.00047622 0.00045717 0.00055241 3314.8 2024-05-07 21:19:16,410 INFO [main.py:798]
{rank 0/128} MD step = 20800 step time: 00:00:00.462424 Performance: 32.493 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 21:19:33,504 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 142.76 8886.7 15646 -6759.7 -6759.7 0.00045717 0.00026668 0.00038097 3364.5 2024-05-07 21:20:10,812 INFO [main.py:798]
{rank 0/128} MD step = 20900 step time: 00:00:00.378661 Performance: 32.489 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 21:20:35,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 139.78 8482.8 15320 -6836.9 -6836.9 0.00030478 0.00064766 0.00034288 3362.6 2024-05-07 21:21:17,758 INFO [main.py:798]
{rank 0/128} MD step = 21000 step time: 00:00:00.408229 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 21:21:31,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 138.19 8264.3 15146 -6881.7 -6881.7 0.00028573 0.00045717 0.00060956 3357.4 2024-05-07 21:22:11,656 INFO [main.py:798]
{rank 0/128} MD step = 21100 step time: 00:00:00.461868 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 21:22:25,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 139.34 8469.7 15272 -6802.3 -6802.3 0.00047622 0.00053336 0.00045717 3392.1 2024-05-07 21:22:59,747 INFO [main.py:798]
{rank 0/128} MD step = 21200 step time: 00:00:00.385118 Performance: 32.463 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:23:15,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 140.63 8524.4 15414 -6889.4 -6889.4 0.00051431 0.00038097 0.00047622 3394.6 2024-05-07 21:23:47,659 INFO [main.py:798]
{rank 0/128} MD step = 21300 step time: 00:00:00.359597 Performance: 32.478 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:24:04,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 140.55 8505 15404 -6899 -6899 0.00038097 0.00034288 0.00053336 3419.4 2024-05-07 21:24:39,730 INFO [main.py:798]
{rank 0/128} MD step = 21400 step time: 00:00:00.281676 Performance: 32.481 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 21:24:57,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 139.46 8465 15285 -6819.9 -6819.9 0.00028573 0.00034288 0.00050479 3416.6 2024-05-07 21:25:34,417 INFO [main.py:798]
{rank 0/128} MD step = 21500 step time: 00:00:00.350195 Performance: 32.477 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:25:49,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 139.41 8390.9 15279 -6888.4 -6888.4 0.00036193 0.00043812 0.00053336 3453.4 2024-05-07 21:26:32,629 INFO [main.py:798]
{rank 0/128} MD step = 21600 step time: 00:00:00.463987 Performance: 32.463 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:26:46,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 139.64 8354.5 15305 -6950.4 -6950.4 0.00030478 0.00030478 0.00049527 3474.1 2024-05-07 21:27:24,491 INFO [main.py:798]
{rank 0/128} MD step = 21700 step time: 00:00:00.350964 Performance: 32.466 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:27:38,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 139.42 8357.1 15281 -6923.8 -6923.8 0.00026668 0.00027621 0.00036193 3486.2 2024-05-07 21:28:16,064 INFO [main.py:798]
{rank 0/128} MD step = 21800 step time: 00:00:00.365382 Performance: 32.471 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 21:28:44,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 137.55 8220.1 15076 -6855.7 -6855.7 0.00037621 0.00032383 0.00057146 3487.1 2024-05-07 21:29:17,720 INFO [main.py:798]
{rank 0/128} MD step = 21900 step time: 00:00:00.434791 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 21:29:32,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 140.81 8656.3 15433 -6776.4 -6776.4 0.00045717 0.00034288 0.00060956 3512.9 2024-05-07 21:30:07,007 INFO [main.py:798]
{rank 0/128} MD step = 22000 step time: 00:00:00.337189 Performance: 32.459 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-07 21:30:27,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 138.09 8292 15135 -6842.7 -6842.7 0.00030478 0.00055241 0.00060956 3519.7 2024-05-07 21:31:02,905 INFO [main.py:798]
{rank 0/128} MD step = 22100 step time: 00:00:00.371753 Performance: 32.451 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 21:31:21,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 139.65 8360.8 15306 -6945.4 -6945.4 0.00050479 0.00022858 0.00058099 3521.1 2024-05-07 21:31:57,420 INFO [main.py:798]
{rank 0/128} MD step = 22200 step time: 00:00:00.333001 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 21:32:16,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 139.53 8392.9 15293 -6900.1 -6900.1 0.00045717 0.00041907 0.00045717 3546.5 2024-05-07 21:32:52,955 INFO [main.py:798]
{rank 0/128} MD step = 22300 step time: 00:00:00.364434 Performance: 32.442 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 21:33:17,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 140.52 8561.9 15401 -6838.7 -6838.7 0.00047146 0.00038097 0.00068575 3558.7 2024-05-07 21:33:54,302 INFO [main.py:798]
{rank 0/128} MD step = 22400 step time: 00:00:00.367169 Performance: 32.420 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 21:34:11,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 141.25 8692.2 15481 -6788.9 -6788.9 0.00038097 0.00049527 0.00057146 3584.2 2024-05-07 21:34:46,384 INFO [main.py:798]
{rank 0/128} MD step = 22500 step time: 00:00:00.382471 Performance: 32.423 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 21:35:19,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 139.7 8470.6 15312 -6841 -6841 0.00024763 0.00049527 0.00045717 3579.4 2024-05-07 21:35:58,790 INFO [main.py:798]
{rank 0/128} MD step = 22600 step time: 00:00:00.351900 Performance: 32.372 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-07 21:36:12,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 140.96 8592.9 15449 -6856.2 -6856.2 0.00038097 0.00032383 0.00052384 3582.5 2024-05-07 21:36:52,288 INFO [main.py:798]
{rank 0/128} MD step = 22700 step time: 00:00:00.336125 Performance: 32.371 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-07 21:37:18,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 139.27 8453.7 15264 -6810.6 -6810.6 0.00025716 0.00022858 0.00064766 3590.2 2024-05-07 21:37:53,190 INFO [main.py:798]
{rank 0/128} MD step = 22800 step time: 00:00:00.346824 Performance: 32.351 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:38:17,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 141.34 8583.9 15491 -6907.5 -6907.5 0.00057146 0.00034288 0.00051431 3614.5 2024-05-07 21:38:53,086 INFO [main.py:798]
{rank 0/128} MD step = 22900 step time: 00:00:00.368181 Performance: 32.334 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 21:39:15,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 140.59 8531.4 15409 -6877.7 -6877.7 0.00041907 0.00030478 0.00050479 3655.2 2024-05-07 21:39:54,567 INFO [main.py:798]
{rank 0/128} MD step = 23000 step time: 00:00:00.362924 Performance: 32.313 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 21:40:08,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 142.11 8764.7 15576 -6811.2 -6811.2 0.0003905 0.00045717 0.00049527 3671.7 2024-05-07 21:40:45,841 INFO [main.py:798]
{rank 0/128} MD step = 23100 step time: 00:00:00.366970 Performance: 32.319 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-07 21:40:59,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 141.29 8621.4 15486 -6864.4 -6864.4 0.00041907 0.00053336 0.00053336 3659.5 2024-05-07 21:41:33,258 INFO [main.py:798]
{rank 0/128} MD step = 23200 step time: 00:00:00.286865 Performance: 32.334 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 21:41:49,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 140.53 8591.1 15402 -6810.8 -6810.8 0.00029525 0.00030954 0.00038097 3690.9 2024-05-07 21:42:23,142 INFO [main.py:798]
{rank 0/128} MD step = 23300 step time: 00:00:00.344557 Performance: 32.344 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:42:40,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 141.49 8710.8 15508 -6796.9 -6796.9 0.00051431 0.00030478 0.00053336 3716.9 2024-05-07 21:43:17,712 INFO [main.py:798]
{rank 0/128} MD step = 23400 step time: 00:00:00.330658 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:43:30,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 138.16 8233.2 15143 -6909.5 -6909.5 0.00052384 0.00026668 0.00055241 3722.3 2024-05-07 21:44:11,157 INFO [main.py:798]
{rank 0/128} MD step = 23500 step time: 00:00:00.357827 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:44:28,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 141.67 8697.3 15527 -6829.6 -6829.6 0.00030478 0.00052384 0.00059051 3754.1 2024-05-07 21:45:06,948 INFO [main.py:798]
{rank 0/128} MD step = 23600 step time: 00:00:00.380729 Performance: 32.335 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-07 21:45:19,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 140.2 8611 15366 -6754.6 -6754.6 0.00045717 0.00034288 0.00043812 3777.5 2024-05-07 21:45:57,813 INFO [main.py:798]
{rank 0/128} MD step = 23700 step time: 00:00:00.379845 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:46:10,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 141.43 8629.4 15501 -6871.5 -6871.5 0.00011429 0.00051431 0.00049527 3769.6 2024-05-07 21:46:47,697 INFO [main.py:798]
{rank 0/128} MD step = 23800 step time: 00:00:00.404790 Performance: 32.350 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:47:01,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 140.5 8503.6 15399 -6895.2 -6895.2 0.00022858 0.00026668 0.00049527 3787.7 2024-05-07 21:47:39,627 INFO [main.py:798]
{rank 0/128} MD step = 23900 step time: 00:00:00.421273 Performance: 32.354 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-07 21:47:53,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 140.16 8529 15361 -6832.4 -6832.4 0.00057146 0.00038097 0.00038097 3809 2024-05-07 21:48:30,863 INFO [main.py:798]
{rank 0/128} MD step = 24000 step time: 00:00:00.445996 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-07 21:48:43,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 139.57 8446.1 15297 -6850.8 -6850.8 0.00038097 0.00064766 0.00045717 3836.7 2024-05-07 21:49:20,190 INFO [main.py:798]
{rank 0/128} MD step = 24100 step time: 00:00:00.428290 Performance: 32.370 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-07 21:49:35,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 139.35 8435.8 15272 -6836.7 -6836.7 0.00043812 0.00049527 0.00058575 3843.2 2024-05-07 21:50:07,839 INFO [main.py:798]
{rank 0/128} MD step = 24200 step time: 00:00:00.336951 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 21:50:23,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 139.87 8481.6 15330 -6848.8 -6848.8 0.00053336 0.00060956 0.00043812 3841.9 2024-05-07 21:51:01,118 INFO [main.py:798]
{rank 0/128} MD step = 24300 step time: 00:00:00.417298 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 21:51:16,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 140.27 8543.7 15374 -6830.2 -6830.2 7.6195e-05 0.00055241 0.00052384 3867 2024-05-07 21:51:52,068 INFO [main.py:798]
{rank 0/128} MD step = 24400 step time: 00:00:00.432781 Performance: 32.390 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 21:52:05,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 141.6 8644.3 15519 -6875.1 -6875.1 0.00034288 0.00046193 0.00055241 3899.2 2024-05-07 21:52:40,886 INFO [main.py:798]
{rank 0/128} MD step = 24500 step time: 00:00:00.448335 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 21:53:06,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 139.4 8460 15278 -6818.4 -6818.4 0.00030478 0.00038097 0.00026668 3914 2024-05-07 21:53:43,932 INFO [main.py:798]
{rank 0/128} MD step = 24600 step time: 00:00:00.367949 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-07 21:53:55,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 139.71 8473 15313 -6839.6 -6839.6 0.0003143 0.00044764 0.00053336 3917.1 2024-05-07 21:54:27,897 INFO [main.py:798]
{rank 0/128} MD step = 24700 step time: 00:00:00.333204 Performance: 32.401 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 21:54:38,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 141.35 8652.5 15492 -6839.4 -6839.4 0.00026668 0.00045717 0.00045717 3952.6 2024-05-07 21:55:18,292 INFO [main.py:798]
{rank 0/128} MD step = 24800 step time: 00:00:00.421790 Performance: 32.408 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-07 21:55:28,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 141.39 8699.4 15497 -6797.4 -6797.4 0.00043812 0.00034288 0.00057146 3992.7 2024-05-07 21:56:07,666 INFO [main.py:798]
{rank 0/128} MD step = 24900 step time: 00:00:00.392855 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 21:56:17,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 138.12 8275.4 15138 -6863 -6863 0.00023811 0.00012382 0.00038097 3970.7 2024-05-07 21:56:55,371 INFO [main.py:798]
{rank 0/128} MD step = 25000 step time: 00:00:00.378155 Performance: 32.431 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 21:57:16,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 140.3 8496.3 15377 -6881.1 -6881.1 0.00045717 0.00049527 0.00047622 4018 2024-05-07 21:57:55,689 INFO [main.py:798]
{rank 0/128} MD step = 25100 step time: 00:00:00.401815 Performance: 32.414 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-07 21:58:07,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 141.8 8720.7 15541 -6820.4 -6820.4 0.00045717 0.00032383 0.00045717 4015.5 2024-05-07 21:58:42,181 INFO [main.py:798]
{rank 0/128} MD step = 25200 step time: 00:00:00.348338 Performance: 32.431 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 21:58:54,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 138.79 8413 15211 -6798.1 -6798.1 0.00034288 0.00045717 0.00045717 4039.5 2024-05-07 21:59:31,194 INFO [main.py:798]
{rank 0/128} MD step = 25300 step time: 00:00:00.379360 Performance: 32.441 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-07 21:59:47,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 139.4 8457 15279 -6821.7 -6821.7 0.00036193 0.00053336 0.00041907 4068.5 2024-05-07 22:00:18,090 INFO [main.py:798]
{rank 0/128} MD step = 25400 step time: 00:00:00.371473 Performance: 32.456 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-07 22:00:35,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 141.55 8655.4 15514 -6858.9 -6858.9 0.00032383 0.00049527 0.00032383 4081.5 2024-05-07 22:01:12,444 INFO [main.py:798]
{rank 0/128} MD step = 25500 step time: 00:00:00.395947 Performance: 32.453 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-07 22:01:26,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 140.87 8660.6 15439 -6778.6 -6778.6 0.00038097 0.00030478 0.00040002 4107.1 2024-05-07 22:02:03,120 INFO [main.py:798]
{rank 0/128} MD step = 25600 step time: 00:00:00.343948 Performance: 32.460 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-07 22:02:13,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 140.2 8485.9 15366 -6880.4 -6880.4 0.00028573 0.00047622 0.00038097 4118.1 2024-05-07 22:02:54,025 INFO [main.py:798]
{rank 0/128} MD step = 25700 step time: 00:00:00.339993 Performance: 32.465 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 22:03:14,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 140.02 8494.7 15346 -6851.2 -6851.2 0.00034288 0.00034288 0.00053336 4131.1 2024-05-07 22:03:48,808 INFO [main.py:798]
{rank 0/128} MD step = 25800 step time: 00:00:00.360116 Performance: 32.461 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 22:04:00,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 141.72 8687.8 15533 -6845.5 -6845.5 0.00060956 0.00036193 0.00049527 4132.3 2024-05-07 22:04:35,911 INFO [main.py:798]
{rank 0/128} MD step = 25900 step time: 00:00:00.373769 Performance: 32.476 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-07 22:04:50,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 142.32 8708.2 15598 -6889.8 -6889.8 0.00015239 0.00038097 0.00053336 4134.4 2024-05-07 22:05:26,000 INFO [main.py:798]
{rank 0/128} MD step = 26000 step time: 00:00:00.388971 Performance: 32.483 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-07 22:05:37,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 139.55 8472.1 15295 -6822.7 -6822.7 0.00049527 0.00045717 0.00053336 4173.5 2024-05-07 22:06:13,015 INFO [main.py:798]
{rank 0/128} MD step = 26100 step time: 00:00:00.278494 Performance: 32.498 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-07 22:06:26,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 137.48 8259.2 15068 -6809.3 -6809.3 0.00057146 0.00041907 0.00053336 4193.9 2024-05-07 22:07:04,379 INFO [main.py:798]
{rank 0/128} MD step = 26200 step time: 00:00:00.310077 Performance: 32.502 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 22:07:16,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 139.36 8397 15274 -6876.8 -6876.8 0.00045717 0.00041907 0.00038097 4205.2 2024-05-07 22:07:53,570 INFO [main.py:798]
{rank 0/128} MD step = 26300 step time: 00:00:00.361092 Performance: 32.511 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-07 22:08:04,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 137.42 8210.3 15061 -6851 -6851 0.00028573 0.00023811 0.00050479 4211.1 2024-05-07 22:08:43,493 INFO [main.py:798]
{rank 0/128} MD step = 26400 step time: 00:00:00.368911 Performance: 32.519 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-07 22:08:58,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 139.82 8566.7 15325 -6758.3 -6758.3 0.00049527 0.00031907 0.00041907 4260.6 2024-05-07 22:09:30,398 INFO [main.py:798]
{rank 0/128} MD step = 26500 step time: 00:00:00.350606 Performance: 32.533 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 22:09:44,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 140.44 8611.1 15392 -6781.1 -6781.1 0.00045717 0.00026668 0.00045717 4282.9 2024-05-07 22:10:21,492 INFO [main.py:798]
{rank 0/128} MD step = 26600 step time: 00:00:00.309925 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-07 22:10:32,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 138.95 8427 15229 -6801.9 -6801.9 0.00026668 0.00064766 0.00053336 4284.4 2024-05-07 22:11:11,934 INFO [main.py:798]
{rank 0/128} MD step = 26700 step time: 00:00:00.344979 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-07 22:11:19,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 140.09 8529.8 15354 -6824.6 -6824.6 0.00049527 0.00045717 0.00041907 4322.6 2024-05-07 22:11:52,645 INFO [main.py:798]
{rank 0/128} MD step = 26800 step time: 00:00:00.352426 Performance: 32.572 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 22:12:03,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 137.12 8202.2 15028 -6826 -6826 0.00060956 6.667e-05 0.00057146 4314.7 2024-05-07 22:12:40,819 INFO [main.py:798]
{rank 0/128} MD step = 26900 step time: 00:00:00.303446 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 22:12:54,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 139.47 8559.3 15286 -6726.8 -6726.8 0.00030478 0.00028573 0.00054289 4351 2024-05-07 22:13:34,129 INFO [main.py:798]
{rank 0/128} MD step = 27000 step time: 00:00:00.395869 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 22:13:44,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 141.31 8704.6 15488 -6783.6 -6783.6 0.00047622 0.00032859 0.00057146 4369.6 2024-05-07 22:14:21,707 INFO [main.py:798]
{rank 0/128} MD step = 27100 step time: 00:00:00.421446 Performance: 32.595 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 22:14:32,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 139.36 8404.8 15274 -6869 -6869 0.00064766 0.00026668 0.00059051 4368.5 2024-05-07 22:15:08,545 INFO [main.py:798]
{rank 0/128} MD step = 27200 step time: 00:00:00.417137 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 22:15:32,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 140.05 8521.6 15350 -6828.3 -6828.3 0.00036193 0.00040002 0.00030478 4423.4 2024-05-07 22:16:01,325 INFO [main.py:798]
{rank 0/128} MD step = 27300 step time: 00:00:00.329436 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 22:16:21,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 141.43 8637.4 15501 -6863.9 -6863.9 0.00041907 0.00019525 0.00041907 4424.4 2024-05-07 22:16:56,050 INFO [main.py:798]
{rank 0/128} MD step = 27400 step time: 00:00:00.304845 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 22:17:20,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 140.88 8667.9 15441 -6773 -6773 0.00022858 0.00041907 0.00034288 4443.5 2024-05-07 22:17:56,160 INFO [main.py:798]
{rank 0/128} MD step = 27500 step time: 00:00:00.397981 Performance: 32.590 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 22:18:07,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 141.98 8715.9 15561 -6845.1 -6845.1 7.6195e-05 0.00038097 0.00041907 4464.4 2024-05-07 22:18:42,025 INFO [main.py:798]
{rank 0/128} MD step = 27600 step time: 00:00:00.313252 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 22:18:57,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 139.16 8390.6 15252 -6861.6 -6861.6 0.00045717 0.00048574 0.00043812 4492.5 2024-05-07 22:19:33,468 INFO [main.py:798]
{rank 0/128} MD step = 27700 step time: 00:00:00.329133 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 22:19:45,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 140.45 8604.3 15393 -6788.9 -6788.9 0.00025716 0.00049527 0.00030478 4506.9 2024-05-07 22:20:17,111 INFO [main.py:798]
{rank 0/128} MD step = 27800 step time: 00:00:00.311357 Performance: 32.630 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 22:20:27,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 139.56 8547.7 15296 -6748.5 -6748.5 0.00034288 0.00044764 0.00072385 4530.4 2024-05-07 22:21:05,520 INFO [main.py:798]
{rank 0/128} MD step = 27900 step time: 00:00:00.257814 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:21:22,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 139.96 8515.3 15340 -6824.5 -6824.5 0.00015239 0.00030478 0.00060956 4545.7 2024-05-07 22:22:01,474 INFO [main.py:798]
{rank 0/128} MD step = 28000 step time: 00:00:00.260498 Performance: 32.633 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-07 22:22:14,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 137.17 8204.4 15034 -6829.7 -6829.7 0.00038097 0.00041907 0.00041907 4573.7 2024-05-07 22:22:53,804 INFO [main.py:798]
{rank 0/128} MD step = 28100 step time: 00:00:00.335942 Performance: 32.635 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:23:05,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 139.57 8392.6 15297 -6904.7 -6904.7 0.00030478 0.00030478 0.00038097 4579.6 2024-05-07 22:23:46,440 INFO [main.py:798]
{rank 0/128} MD step = 28200 step time: 00:00:00.407313 Performance: 32.635 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:24:04,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 140.89 8681.8 15442 -6760.1 -6760.1 0.00030478 0.00038097 0.00049527 4606.8 2024-05-07 22:24:38,709 INFO [main.py:798]
{rank 0/128} MD step = 28300 step time: 00:00:00.349350 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:24:52,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 140.33 8611.6 15380 -6768.8 -6768.8 0.00041907 0.00045241 0.00057146 4599.6 2024-05-07 22:25:30,132 INFO [main.py:798]
{rank 0/128} MD step = 28400 step time: 00:00:00.349440 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:25:40,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 140.12 8507.2 15358 -6850.4 -6850.4 0.00028573 0.00049527 0.00047622 4640.4 2024-05-07 22:26:20,569 INFO [main.py:798]
{rank 0/128} MD step = 28500 step time: 00:00:00.349177 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:26:38,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 139.43 8458.9 15282 -6823 -6823 0.00040002 0.00023811 0.00053336 4627.9 2024-05-07 22:27:16,296 INFO [main.py:798]
{rank 0/128} MD step = 28600 step time: 00:00:00.361092 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:27:28,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 140.44 8540.6 15393 -6852.3 -6852.3 0.00032383 0.00033335 0.00051431 4651.9 2024-05-07 22:28:08,814 INFO [main.py:798]
{rank 0/128} MD step = 28700 step time: 00:00:00.396804 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:28:23,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 139.46 8506.7 15285 -6777.8 -6777.8 0.00049527 0.00034288 0.00067623 4679.9 2024-05-07 22:28:57,709 INFO [main.py:798]
{rank 0/128} MD step = 28800 step time: 00:00:00.382792 Performance: 32.649 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:29:16,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 138.5 8344.1 15179 -6835.2 -6835.2 0.00040002 0.00041907 0.00038097 4674.1 2024-05-07 22:29:51,882 INFO [main.py:798]
{rank 0/128} MD step = 28900 step time: 00:00:00.396773 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:30:17,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 140.73 8559.1 15424 -6864.8 -6864.8 0.00041907 0.00038097 0.00053336 4691.7 2024-05-07 22:30:54,838 INFO [main.py:798]
{rank 0/128} MD step = 29000 step time: 00:00:00.402520 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 22:31:08,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 141.73 8699.5 15534 -6834.2 -6834.2 0.00024763 0.00030478 0.00038097 4715.4 2024-05-07 22:31:45,800 INFO [main.py:798]
{rank 0/128} MD step = 29100 step time: 00:00:00.386976 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 22:32:01,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 141.3 8605.2 15486 -6881.3 -6881.3 0.00030478 0.00038097 0.00027144 4732.4 2024-05-07 22:32:32,420 INFO [main.py:798]
{rank 0/128} MD step = 29200 step time: 00:00:00.383259 Performance: 32.643 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:32:45,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 140.78 8621.2 15429 -6808 -6808 7.6195e-05 0.00045717 0.00040002 4751.2 2024-05-07 22:33:21,662 INFO [main.py:798]
{rank 0/128} MD step = 29300 step time: 00:00:00.334604 Performance: 32.650 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:33:33,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 141.03 8639.6 15457 -6817.7 -6817.7 0.00038097 0.00049527 0.00034288 4762.7 2024-05-07 22:34:11,252 INFO [main.py:798]
{rank 0/128} MD step = 29400 step time: 00:00:00.403071 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:34:21,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 140.49 8563.2 15398 -6835 -6835 0.00038097 0.00049527 0.00041907 4798.1 2024-05-07 22:34:58,610 INFO [main.py:798]
{rank 0/128} MD step = 29500 step time: 00:00:00.678761 Performance: 32.669 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 22:35:15,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 142.48 8820.4 15616 -6795.8 -6795.8 0.00026668 0.00030478 0.00045717 4807.3 2024-05-07 22:35:49,020 INFO [main.py:798]
{rank 0/128} MD step = 29600 step time: 00:00:00.319845 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 22:36:01,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 138.8 8343.2 15213 -6869.9 -6869.9 0.00044764 0.00028573 0.00057146 4814.1 2024-05-07 22:36:36,429 INFO [main.py:798]
{rank 0/128} MD step = 29700 step time: 00:00:00.311054 Performance: 32.686 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:36:49,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 138.89 8374.9 15222 -6847.4 -6847.4 0.00043812 0.00041907 0.00045717 4827.3 2024-05-07 22:37:23,568 INFO [main.py:798]
{rank 0/128} MD step = 29800 step time: 00:00:00.402795 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:37:44,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 141.57 8676.1 15516 -6839.7 -6839.7 0.00045717 0.00034288 0.00057146 4845 2024-05-07 22:38:20,894 INFO [main.py:798]
{rank 0/128} MD step = 29900 step time: 00:00:00.422563 Performance: 32.688 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:38:34,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 138.79 8294.6 15211 -6916.5 -6916.5 0.00028573 0.00034288 0.00044288 4860.7 2024-05-07 22:39:09,666 INFO [main.py:798]
{rank 0/128} MD step = 30000 step time: 00:00:00.390906 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:39:26,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 139.64 8445.2 15305 -6859.6 -6859.6 0.00045717 0.00049527 0.00041907 4861.8 2024-05-07 22:40:03,266 INFO [main.py:798]
{rank 0/128} MD step = 30100 step time: 00:00:00.372737 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:40:16,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 137.68 8237.9 15090 -6851.8 -6851.8 0.00034288 0.00040002 0.00027621 4877.6 2024-05-07 22:40:48,623 INFO [main.py:798]
{rank 0/128} MD step = 30200 step time: 00:00:00.314527 Performance: 32.710 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 22:40:59,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 140.46 8517 15394 -6877.2 -6877.2 0.00024763 0.00038097 0.00048574 4933.2 2024-05-07 22:41:37,268 INFO [main.py:798]
{rank 0/128} MD step = 30300 step time: 00:00:00.393957 Performance: 32.719 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-07 22:41:53,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 141.11 8537.8 15466 -6928.5 -6928.5 0.00025716 0.00032383 0.00051431 4941.6 2024-05-07 22:42:27,595 INFO [main.py:798]
{rank 0/128} MD step = 30400 step time: 00:00:00.354283 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:42:39,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 141.69 8648 15530 -6881.9 -6881.9 0.00053336 0.00045717 0.00040955 4982.3 2024-05-07 22:43:19,124 INFO [main.py:798]
{rank 0/128} MD step = 30500 step time: 00:00:00.321129 Performance: 32.727 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:43:32,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 139.21 8367.1 15258 -6890.5 -6890.5 0.00036193 0.00032383 0.00030478 4970.4 2024-05-07 22:44:12,084 INFO [main.py:798]
{rank 0/128} MD step = 30600 step time: 00:00:00.388312 Performance: 32.726 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:44:25,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 141.39 8641.5 15497 -6855.4 -6855.4 0.00034288 0.00030478 0.00026668 4993.2 2024-05-07 22:45:00,461 INFO [main.py:798]
{rank 0/128} MD step = 30700 step time: 00:00:00.302753 Performance: 32.735 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:45:14,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 140.5 8582.3 15399 -6816.7 -6816.7 0.00038097 0.00045717 0.00029525 5021.7 2024-05-07 22:45:49,051 INFO [main.py:798]
{rank 0/128} MD step = 30800 step time: 00:00:00.336766 Performance: 32.744 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 22:46:06,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 140.63 8649.7 15414 -6763.9 -6763.9 0.00017144 0.00053336 0.00038097 5025.5 2024-05-07 22:46:43,262 INFO [main.py:798]
{rank 0/128} MD step = 30900 step time: 00:00:00.329227 Performance: 32.741 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-07 22:47:01,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 140.69 8533.9 15420 -6886.2 -6886.2 0.00025716 0.00057146 0.00064766 5048 2024-05-07 22:47:39,079 INFO [main.py:798]
{rank 0/128} MD step = 31000 step time: 00:00:00.347324 Performance: 32.735 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:47:56,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 140.97 8636.5 15450 -6813.5 -6813.5 0.00026668 0.00040955 0.00048574 5068.5 2024-05-07 22:48:34,064 INFO [main.py:798]
{rank 0/128} MD step = 31100 step time: 00:00:00.321882 Performance: 32.730 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-07 22:49:04,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 139.35 8395.1 15273 -6877.9 -6877.9 0.00034288 0.00038097 0.00038097 5078.1 2024-05-07 22:49:43,122 INFO [main.py:798]
{rank 0/128} MD step = 31200 step time: 00:00:00.272016 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:49:56,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 140.92 8610.3 15445 -6835.1 -6835.1 0.00040002 0.00030478 0.00030478 5094.5 2024-05-07 22:50:36,436 INFO [main.py:798]
{rank 0/128} MD step = 31300 step time: 00:00:00.266219 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-07 22:50:57,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 140.41 8504.8 15389 -6884.3 -6884.3 0.00024763 0.00045717 0.00053336 5100.5 2024-05-07 22:51:35,591 INFO [main.py:798]
{rank 0/128} MD step = 31400 step time: 00:00:00.279604 Performance: 32.685 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-07 22:52:15,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 139.53 8456.4 15292 -6836.1 -6836.1 0.00051431 0.00045717 0.00045717 5116.1 2024-05-07 22:52:51,981 INFO [main.py:798]
{rank 0/128} MD step = 31500 step time: 00:00:00.389524 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:53:09,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 140.63 8645.2 15413 -6767.7 -6767.7 0.00036193 0.00024763 0.00041907 5133.9 2024-05-07 22:53:43,272 INFO [main.py:798]
{rank 0/128} MD step = 31600 step time: 00:00:00.372389 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 22:53:59,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 140.16 8543.3 15362 -6818.5 -6818.5 0.00053336 0.00030478 0.00051431 5166.7 2024-05-07 22:54:30,632 INFO [main.py:798]
{rank 0/128} MD step = 31700 step time: 00:00:00.310701 Performance: 32.653 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:54:45,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 143.54 8980.7 15732 -6751.2 -6751.2 0.00040002 0.00041907 0.00059051 5185.2 2024-05-07 22:55:22,422 INFO [main.py:798]
{rank 0/128} MD step = 31800 step time: 00:00:00.272349 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:55:34,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 140.61 8498.3 15411 -6912.2 -6912.2 0.00034288 0.00015239 0.00047622 5189.6 2024-05-07 22:56:16,721 INFO [main.py:798]
{rank 0/128} MD step = 31900 step time: 00:00:00.334299 Performance: 32.652 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:56:33,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 141.69 8748.6 15529 -6780.9 -6780.9 0.00043812 0.00053336 0.00051431 5221.2 2024-05-07 22:57:09,040 INFO [main.py:798]
{rank 0/128} MD step = 32000 step time: 00:00:00.397085 Performance: 32.653 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:57:25,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 139.6 8520.8 15300 -6779.3 -6779.3 0.00020954 0.00040955 0.00055241 5228.8 2024-05-07 22:57:55,702 INFO [main.py:798]
{rank 0/128} MD step = 32100 step time: 00:00:00.385247 Performance: 32.665 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 22:58:12,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 140.07 8584.4 15352 -6767.3 -6767.3 0.00041907 0.00041907 0.00045717 5275.5 2024-05-07 22:58:44,946 INFO [main.py:798]
{rank 0/128} MD step = 32200 step time: 00:00:00.313085 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 22:59:11,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 139.95 8498.9 15338 -6839.6 -6839.6 0.00049527 0.00034288 0.00043812 5283.4 2024-05-07 22:59:43,253 INFO [main.py:798]
{rank 0/128} MD step = 32300 step time: 00:00:00.363652 Performance: 32.662 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:00:01,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 141.7 8742.3 15530 -6787.8 -6787.8 0.00020954 0.00034288 0.00057146 5296.4 2024-05-07 23:00:35,205 INFO [main.py:798]
{rank 0/128} MD step = 32400 step time: 00:00:00.288126 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:00:49,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 139.2 8385.3 15257 -6871.6 -6871.6 0.00052384 0.00034288 0.00041907 5312.3 2024-05-07 23:01:27,095 INFO [main.py:798]
{rank 0/128} MD step = 32500 step time: 00:00:00.355321 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:01:41,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 140.2 8478.6 15366 -6887.3 -6887.3 0.00030478 0.00053336 0.00034288 5338.4 2024-05-07 23:02:18,151 INFO [main.py:798]
{rank 0/128} MD step = 32600 step time: 00:00:00.369119 Performance: 32.669 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 23:02:33,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 137.77 8297.3 15100 -6802.8 -6802.8 0.00038097 0.00030478 0.00049527 5336 2024-05-07 23:03:13,154 INFO [main.py:798]
{rank 0/128} MD step = 32700 step time: 00:00:00.376233 Performance: 32.665 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:03:30,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 140.39 8538.6 15387 -6848.8 -6848.8 0.00026668 0.00026668 0.00072385 5329.4 2024-05-07 23:04:08,606 INFO [main.py:798]
{rank 0/128} MD step = 32800 step time: 00:00:00.394856 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:04:24,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 139.76 8485.8 15318 -6831.9 -6831.9 0.00040002 0.00045717 0.00043812 5351.3 2024-05-07 23:05:03,345 INFO [main.py:798]
{rank 0/128} MD step = 32900 step time: 00:00:00.371342 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:05:15,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 140.07 8543.4 15351 -6807.9 -6807.9 0.00038097 0.00034288 0.00051431 5368.3 2024-05-07 23:05:48,633 INFO [main.py:798]
{rank 0/128} MD step = 33000 step time: 00:00:00.314056 Performance: 32.671 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 23:06:02,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 141.67 8714.9 15527 -6812.6 -6812.6 0.00050003 0.00030478 0.00068575 5386.2 2024-05-07 23:06:37,783 INFO [main.py:798]
{rank 0/128} MD step = 33100 step time: 00:00:00.293917 Performance: 32.678 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-07 23:06:54,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 139.4 8472.2 15279 -6806.4 -6806.4 0.00034288 0.00038097 0.00062861 5431.9 2024-05-07 23:07:34,881 INFO [main.py:798]
{rank 0/128} MD step = 33200 step time: 00:00:00.366724 Performance: 32.671 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 23:07:51,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 142.08 8703.3 15572 -6868.8 -6868.8 0.00029525 0.0004286 0.00072385 5436.5 2024-05-07 23:08:30,532 INFO [main.py:798]
{rank 0/128} MD step = 33300 step time: 00:00:00.357326 Performance: 32.665 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:08:48,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 140.68 8620.1 15419 -6798.9 -6798.9 0.00015239 0.00034288 0.00051431 5439.9 2024-05-07 23:09:23,135 INFO [main.py:798]
{rank 0/128} MD step = 33400 step time: 00:00:00.339031 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:09:37,691 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 138.45 8314 15175 -6860.7 -6860.7 0.00028573 0.00043812 0.00041907 5452.4 2024-05-07 23:10:13,428 INFO [main.py:798]
{rank 0/128} MD step = 33500 step time: 00:00:00.278252 Performance: 32.671 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-07 23:10:47,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 138.32 8333.3 15160 -6827.2 -6827.2 0.00027621 0.00043812 0.00045717 5462.5 2024-05-07 23:11:22,508 INFO [main.py:798]
{rank 0/128} MD step = 33600 step time: 00:00:00.342445 Performance: 32.641 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:11:36,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 140.42 8525.5 15390 -6864.9 -6864.9 0.00034288 0.00034288 0.00047622 5495.9 2024-05-07 23:12:15,040 INFO [main.py:798]
{rank 0/128} MD step = 33700 step time: 00:00:00.319561 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:12:42,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 140.56 8640.4 15405 -6764.9 -6764.9 0.00049527 0.00041907 0.00034288 5512.4 2024-05-07 23:13:20,241 INFO [main.py:798]
{rank 0/128} MD step = 33800 step time: 00:00:00.307943 Performance: 32.619 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:13:53,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 139.45 8387.1 15284 -6896.5 -6896.5 0.00040955 0.00030478 0.00045717 5539 2024-05-07 23:14:24,538 INFO [main.py:798]
{rank 0/128} MD step = 33900 step time: 00:00:00.348176 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:14:43,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 139.49 8440.7 15289 -6848.2 -6848.2 0.00038097 0.00047622 0.00049527 5532.6 2024-05-07 23:15:13,401 INFO [main.py:798]
{rank 0/128} MD step = 34000 step time: 00:00:00.310566 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:15:28,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 140.26 8577 15372 -6795.3 -6795.3 0.00045717 0.00028573 0.0005286 5554.2 2024-05-07 23:16:05,977 INFO [main.py:798]
{rank 0/128} MD step = 34100 step time: 00:00:00.336896 Performance: 32.607 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:16:33,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 137.27 8172.5 15045 -6872.8 -6872.8 0.00024763 0.00051908 0.00034288 5571.1 2024-05-07 23:17:12,446 INFO [main.py:798]
{rank 0/128} MD step = 34200 step time: 00:00:00.318365 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 23:17:34,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 139.67 8499.6 15308 -6808.4 -6808.4 0.00049527 0.00041907 0.00038097 5592.3 2024-05-07 23:18:12,998 INFO [main.py:798]
{rank 0/128} MD step = 34300 step time: 00:00:00.333811 Performance: 32.569 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:18:20,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 141.01 8619.3 15455 -6835.8 -6835.8 0.00034288 0.00030478 0.00026668 5606.9 2024-05-07 23:19:01,574 INFO [main.py:798]
{rank 0/128} MD step = 34400 step time: 00:00:00.437260 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:19:12,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 139.23 8468.2 15259 -6791.3 -6791.3 0.00040955 0.00044764 0.00068575 5622.6 2024-05-07 23:19:45,051 INFO [main.py:798]
{rank 0/128} MD step = 34500 step time: 00:00:00.354595 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:19:56,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 138.91 8333.1 15225 -6892 -6892 0.00040955 0.00030478 0.00038097 5622.2 2024-05-07 23:20:39,436 INFO [main.py:798]
{rank 0/128} MD step = 34600 step time: 00:00:00.400137 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:20:59,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 139.81 8423.1 15323 -6900.2 -6900.2 0.00028573 0.00041907 0.00041907 5609.4 2024-05-07 23:21:37,561 INFO [main.py:798]
{rank 0/128} MD step = 34700 step time: 00:00:00.366751 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 23:21:51,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 138.18 8252.6 15145 -6891.9 -6891.9 0.00055241 0.00038097 0.00053336 5646.3 2024-05-07 23:22:27,482 INFO [main.py:798]
{rank 0/128} MD step = 34800 step time: 00:00:00.378998 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:22:39,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 140.25 8501.8 15372 -6870 -6870 0.00041907 0.00038097 0.00038097 5681.4 2024-05-07 23:23:15,508 INFO [main.py:798]
{rank 0/128} MD step = 34900 step time: 00:00:00.362107 Performance: 32.597 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:23:32,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 139.74 8528.3 15316 -6787.6 -6787.6 0.00038097 0.00030002 0.00045717 5711 2024-05-07 23:24:07,260 INFO [main.py:798]
{rank 0/128} MD step = 35000 step time: 00:00:00.350684 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:24:21,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 140.59 8526.5 15409 -6882.5 -6882.5 0.00040955 0.00022858 0.00047622 5709.4 2024-05-07 23:25:01,348 INFO [main.py:798]
{rank 0/128} MD step = 35100 step time: 00:00:00.334348 Performance: 32.598 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:25:13,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 140.12 8507.3 15357 -6849.7 -6849.7 0.00030478 0.00045717 0.00041907 5747.1 2024-05-07 23:25:52,291 INFO [main.py:798]
{rank 0/128} MD step = 35200 step time: 00:00:00.415214 Performance: 32.601 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:26:04,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 140.09 8475 15354 -6879.5 -6879.5 0.00019049 0.00038097 0.00041907 5752.3 2024-05-07 23:26:41,130 INFO [main.py:798]
{rank 0/128} MD step = 35300 step time: 00:00:00.428830 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:26:52,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 139.71 8425.5 15312 -6886.6 -6886.6 0.00035716 0.00036193 0.00041907 5769.8 2024-05-07 23:27:29,990 INFO [main.py:798]
{rank 0/128} MD step = 35400 step time: 00:00:00.418326 Performance: 32.616 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:27:45,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 142.76 8764.9 15647 -6882.3 -6882.3 0.00024763 0.00015239 0.00030478 5776.7 2024-05-07 23:28:20,560 INFO [main.py:798]
{rank 0/128} MD step = 35500 step time: 00:00:00.387072 Performance: 32.620 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:28:31,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 139.58 8425.9 15298 -6872.5 -6872.5 0.0004286 0.00030478 0.00056194 5801.5 2024-05-07 23:29:04,796 INFO [main.py:798]
{rank 0/128} MD step = 35600 step time: 00:00:00.355574 Performance: 32.635 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:29:21,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 141.06 8567.8 15460 -6892.7 -6892.7 0.00026668 0.00015239 0.00064766 5819.9 2024-05-07 23:29:54,953 INFO [main.py:798]
{rank 0/128} MD step = 35700 step time: 00:00:00.312708 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:30:06,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 139.74 8432.4 15315 -6882.8 -6882.8 0.00049527 0.00040002 0.00043812 5816 2024-05-07 23:30:47,460 INFO [main.py:798]
{rank 0/128} MD step = 35800 step time: 00:00:00.316804 Performance: 32.641 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:30:56,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 140.14 8409.7 15359 -6949.4 -6949.4 0.00038097 0.00032383 0.00057146 5828.3 2024-05-07 23:31:37,852 INFO [main.py:798]
{rank 0/128} MD step = 35900 step time: 00:00:00.401741 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:32:25,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 140.56 8525.8 15405 -6879.6 -6879.6 0.00038097 0.00012382 0.00030478 5873 2024-05-07 23:33:09,390 INFO [main.py:798]
{rank 0/128} MD step = 36000 step time: 00:00:00.363749 Performance: 32.579 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-07 23:33:21,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 141.01 8671.3 15455 -6783.3 -6783.3 0.00049527 0.00038097 0.00028573 5888.5 2024-05-07 23:33:55,617 INFO [main.py:798]
{rank 0/128} MD step = 36100 step time: 00:00:00.367152 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:34:07,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 138.73 8375.7 15205 -6829.2 -6829.2 0.00048574 0.00030478 0.00054289 5916.5 2024-05-07 23:34:45,940 INFO [main.py:798]
{rank 0/128} MD step = 36200 step time: 00:00:00.430008 Performance: 32.595 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:34:56,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 140.44 8614.3 15393 -6778.5 -6778.5 0.00053336 0.00029525 0.00053336 5915.2 2024-05-07 23:35:31,482 INFO [main.py:798]
{rank 0/128} MD step = 36300 step time: 00:00:00.422518 Performance: 32.608 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:35:43,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 140.65 8630.8 15416 -6784.9 -6784.9 0.00022858 0.00040955 0.00049527 5947.9 2024-05-07 23:36:19,397 INFO [main.py:798]
{rank 0/128} MD step = 36400 step time: 00:00:00.344644 Performance: 32.616 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:36:42,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 139.23 8384.2 15260 -6875.7 -6875.7 0.00023811 0.00041907 0.00043812 5982.8 2024-05-07 23:37:17,909 INFO [main.py:798]
{rank 0/128} MD step = 36500 step time: 00:00:00.369165 Performance: 32.607 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:37:39,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 137.35 8118.1 15054 -6935.7 -6935.7 0.00020954 0.00043812 0.00041907 5968.7 2024-05-07 23:38:11,411 INFO [main.py:798]
{rank 0/128} MD step = 36600 step time: 00:00:00.331355 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:38:45,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 141.82 8734 15543 -6809.5 -6809.5 0.00041907 0.00051431 0.00054289 5981.7 2024-05-07 23:39:18,975 INFO [main.py:798]
{rank 0/128} MD step = 36700 step time: 00:00:00.432229 Performance: 32.582 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-07 23:39:30,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 139.3 8439.1 15268 -6828.8 -6828.8 0.00027621 0.00041907 0.00049527 6010.9 2024-05-07 23:40:05,247 INFO [main.py:798]
{rank 0/128} MD step = 36800 step time: 00:00:00.343248 Performance: 32.593 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:40:21,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 138.65 8374.7 15196 -6821.4 -6821.4 0.00022858 0.00040002 0.00053336 6012.1 2024-05-07 23:40:57,875 INFO [main.py:798]
{rank 0/128} MD step = 36900 step time: 00:00:00.367215 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:41:09,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 139.92 8491.6 15335 -6843.5 -6843.5 0.00022858 0.00045717 0.00041907 6013.3 2024-05-07 23:41:45,871 INFO [main.py:798]
{rank 0/128} MD step = 37000 step time: 00:00:00.315545 Performance: 32.602 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:42:03,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 142.89 8738.1 15661 -6923.1 -6923.1 0.00053336 0.00030478 0.00043812 6030.3 2024-05-07 23:42:42,700 INFO [main.py:798]
{rank 0/128} MD step = 37100 step time: 00:00:00.379671 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-07 23:42:57,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 139.57 8511.1 15297 -6786 -6786 0.00034288 0.00049527 0.00033335 6060.5 2024-05-07 23:43:28,263 INFO [main.py:798]
{rank 0/128} MD step = 37200 step time: 00:00:00.332296 Performance: 32.608 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:43:43,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 142.13 8714 15578 -6863.6 -6863.6 0.00022858 0.00041907 0.00062861 6039.8 2024-05-07 23:44:20,443 INFO [main.py:798]
{rank 0/128} MD step = 37300 step time: 00:00:00.303068 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:44:38,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 138.96 8390.9 15230 -6839 -6839 0.00053336 0.00026668 0.0003524 6060.3 2024-05-07 23:45:17,502 INFO [main.py:798]
{rank 0/128} MD step = 37400 step time: 00:00:00.296715 Performance: 32.603 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:45:26,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 140.96 8560.2 15449 -6888.7 -6888.7 0.00060956 0.00048574 0.00049527 6071.4 2024-05-07 23:46:07,241 INFO [main.py:798]
{rank 0/128} MD step = 37500 step time: 00:00:00.415661 Performance: 32.608 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:46:20,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 140 8512.3 15345 -6832.2 -6832.2 0.00029525 0.00038097 0.00068575 6097 2024-05-07 23:46:59,397 INFO [main.py:798]
{rank 0/128} MD step = 37600 step time: 00:00:00.434506 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-07 23:47:12,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 141.27 8638.8 15484 -6845.1 -6845.1 0.00032383 0.00057146 0.00049527 6102.5 2024-05-07 23:47:43,192 INFO [main.py:798]
{rank 0/128} MD step = 37700 step time: 00:00:00.375721 Performance: 32.624 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:47:57,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 139.26 8416.5 15263 -6846.9 -6846.9 0.00015239 0.00045717 0.00034288 6121.5 2024-05-07 23:48:28,405 INFO [main.py:798]
{rank 0/128} MD step = 37800 step time: 00:00:00.267214 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:48:41,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 139.26 8452.5 15263 -6810.9 -6810.9 0.00022858 0.00053336 0.00055241 6146 2024-05-07 23:49:20,892 INFO [main.py:798]
{rank 0/128} MD step = 37900 step time: 00:00:00.286753 Performance: 32.638 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:49:30,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 141.22 8648.3 15478 -6830.1 -6830.1 0.00011429 0.00054289 0.00058099 6159.5 2024-05-07 23:50:13,074 INFO [main.py:798]
{rank 0/128} MD step = 38000 step time: 00:00:00.292071 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:50:29,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 140.88 8587.4 15441 -6853.2 -6853.2 0.00040002 0.00020001 0.00040002 6174.3 2024-05-07 23:51:06,642 INFO [main.py:798]
{rank 0/128} MD step = 38100 step time: 00:00:00.349156 Performance: 32.638 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:51:24,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 139.52 8495.1 15292 -6796.4 -6796.4 0.00049527 0.00013334 0.00051431 6221.4 2024-05-07 23:51:55,279 INFO [main.py:798]
{rank 0/128} MD step = 38200 step time: 00:00:00.374212 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:52:11,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 138.99 8388.8 15234 -6845.2 -6845.2 0.00053336 0.00015239 0.00053336 6246.9 2024-05-07 23:52:44,102 INFO [main.py:798]
{rank 0/128} MD step = 38300 step time: 00:00:00.341195 Performance: 32.652 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:52:58,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 139.8 8382.4 15322 -6940 -6940 0.00028573 0.00053336 0.00030478 6237 2024-05-07 23:53:35,450 INFO [main.py:798]
{rank 0/128} MD step = 38400 step time: 00:00:00.347834 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:53:52,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 139.34 8401.4 15272 -6870.2 -6870.2 0.00041907 0.00045717 0.00030478 6279.3 2024-05-07 23:54:25,703 INFO [main.py:798]
{rank 0/128} MD step = 38500 step time: 00:00:00.261658 Performance: 32.658 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-07 23:54:47,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 139 8480.4 15235 -6754.4 -6754.4 0.00030478 0.00024763 0.00041907 6306.4 2024-05-07 23:55:24,023 INFO [main.py:798]
{rank 0/128} MD step = 38600 step time: 00:00:00.266109 Performance: 32.650 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:55:46,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 138.25 8335.8 15153 -6817 -6817 0.00045241 0.00046669 0.00049527 6332.6 2024-05-07 23:56:23,516 INFO [main.py:798]
{rank 0/128} MD step = 38700 step time: 00:00:00.279813 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:56:41,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 138.95 8410.4 15229 -6818.6 -6818.6 0.00036193 0.00045717 0.00057146 6351.5 2024-05-07 23:57:18,229 INFO [main.py:798]
{rank 0/128} MD step = 38800 step time: 00:00:00.348007 Performance: 32.636 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-07 23:57:35,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 142.59 8824.3 15628 -6803.6 -6803.6 0.00041907 0.00045717 0.00045717 6367 2024-05-07 23:58:16,120 INFO [main.py:798]
{rank 0/128} MD step = 38900 step time: 00:00:00.375408 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:58:34,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 141.26 8586.7 15482 -6895.8 -6895.8 0.00051431 0.0003905 0.00030478 6372.9 2024-05-07 23:59:08,843 INFO [main.py:798]
{rank 0/128} MD step = 39000 step time: 00:00:00.390272 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-07 23:59:29,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 140.68 8587.4 15419 -6831.4 -6831.4 0.00038097 0.00043812 0.00043812 6388 2024-05-08 00:00:02,256 INFO [main.py:798]
{rank 0/128} MD step = 39100 step time: 00:00:00.438155 Performance: 32.628 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:00:23,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 140.48 8450.2 15397 -6946.9 -6946.9 0.00030478 0.00049527 0.00045717 6389.8 2024-05-08 00:00:52,928 INFO [main.py:798]
{rank 0/128} MD step = 39200 step time: 00:00:00.312084 Performance: 32.632 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-08 00:01:08,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 141.09 8649.7 15464 -6814.2 -6814.2 0.00045717 0.00036193 0.00053336 6447.3 2024-05-08 00:01:45,846 INFO [main.py:798]
{rank 0/128} MD step = 39300 step time: 00:00:00.345376 Performance: 32.632 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-08 00:02:02,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 141.92 8642.9 15555 -6912 -6912 0.00038097 0.00045717 0.00061908 6442.3 2024-05-08 00:02:40,028 INFO [main.py:798]
{rank 0/128} MD step = 39400 step time: 00:00:00.403475 Performance: 32.630 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:02:54,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 138.68 8297 15200 -6902.7 -6902.7 0.00046669 0.00036193 0.00047622 6464 2024-05-08 00:03:33,348 INFO [main.py:798]
{rank 0/128} MD step = 39500 step time: 00:00:00.323557 Performance: 32.629 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:03:51,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 140.28 8495.6 15375 -6879 -6879 0.00041907 0.00045717 0.00057146 6446.5 2024-05-08 00:04:29,463 INFO [main.py:798]
{rank 0/128} MD step = 39600 step time: 00:00:00.333712 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 00:04:50,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 138.39 8293.7 15167 -6873.7 -6873.7 0.00030478 0.00030478 0.00051431 6477 2024-05-08 00:05:30,315 INFO [main.py:798]
{rank 0/128} MD step = 39700 step time: 00:00:00.300145 Performance: 32.612 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:05:47,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 139.84 8442.2 15326 -6883.9 -6883.9 0.00051431 0.00038097 0.00053336 6504 2024-05-08 00:06:25,376 INFO [main.py:798]
{rank 0/128} MD step = 39800 step time: 00:00:00.320623 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:06:42,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 140.81 8686.3 15433 -6746.7 -6746.7 0.00030478 0.00030478 0.00045717 6520.5 2024-05-08 00:07:20,365 INFO [main.py:798]
{rank 0/128} MD step = 39900 step time: 00:00:00.338279 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 00:07:52,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 140.83 8590.6 15435 -6844.1 -6844.1 0.00049527 0.00057146 0.00047622 6527.4 2024-05-08 00:08:31,841 INFO [main.py:798]
{rank 0/128} MD step = 40000 step time: 00:00:00.254377 Performance: 32.578 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:08:50,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 141.41 8647.2 15499 -6852 -6852 0.00038097 0.00053336 0.00045717 6534.2 2024-05-08 00:09:29,219 INFO [main.py:798]
{rank 0/128} MD step = 40100 step time: 00:00:00.320887 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 00:10:06,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 140.37 8573.2 15385 -6811.9 -6811.9 0.00041431 0.00049527 0.00053336 6570 2024-05-08 00:10:37,834 INFO [main.py:798]
{rank 0/128} MD step = 40200 step time: 00:00:00.360615 Performance: 32.547 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 00:11:01,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 140.5 8522.2 15399 -6877.1 -6877.1 0.0003905 0.00053336 0.00057146 6590.6 2024-05-08 00:11:37,293 INFO [main.py:798]
{rank 0/128} MD step = 40300 step time: 00:00:00.397998 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 00:12:25,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 142.4 8827 15607 -6780.4 -6780.4 0.00045717 0.00043812 0.00037145 6588.2 2024-05-08 00:13:02,921 INFO [main.py:798]
{rank 0/128} MD step = 40400 step time: 00:00:00.350838 Performance: 32.488 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 00:13:19,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 138.96 8368.8 15230 -6861.6 -6861.6 0.00040002 0.00041431 0.00045717 6601.4 2024-05-08 00:13:55,244 INFO [main.py:798]
{rank 0/128} MD step = 40500 step time: 00:00:00.360655 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 00:14:19,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 139.41 8493.6 15280 -6786.3 -6786.3 0.00022858 0.00029525 0.00038097 6630.2 2024-05-08 00:14:51,431 INFO [main.py:798]
{rank 0/128} MD step = 40600 step time: 00:00:00.392828 Performance: 32.485 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 00:15:04,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 139.9 8473.3 15333 -6859.8 -6859.8 0.00030478 0.0003143 0.00038097 6624.5 2024-05-08 00:15:38,410 INFO [main.py:798]
{rank 0/128} MD step = 40700 step time: 00:00:00.306231 Performance: 32.494 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 00:17:51,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 140.54 8614.3 15404 -6789.5 -6789.5 0.00043812 0.00030478 0.00043812 6640.2 2024-05-08 00:18:27,045 INFO [main.py:798]
{rank 0/128} MD step = 40800 step time: 00:00:00.292301 Performance: 32.322 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-08 00:19:35,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 140.24 8512.6 15371 -6858.1 -6858.1 0.00040002 0.00038097 0.00040002 6656.7 2024-05-08 00:20:12,707 INFO [main.py:798]
{rank 0/128} MD step = 40900 step time: 00:00:00.343149 Performance: 32.245 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 00:21:01,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 142.65 8754.9 15634 -6879.2 -6879.2 0.00026668 0.00050479 0.00038097 6645.8 2024-05-08 00:21:36,659 INFO [main.py:798]
{rank 0/128} MD step = 41000 step time: 00:00:00.386413 Performance: 32.201 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-08 00:23:06,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 140.01 8576.4 15345 -6768.9 -6768.9 0.00022858 0.00033335 0.00055241 6692.9 2024-05-08 00:23:40,846 INFO [main.py:798]
{rank 0/128} MD step = 41100 step time: 00:00:00.353504 Performance: 32.098 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-08 00:24:50,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 136.46 8102.4 14957 -6854.1 -6854.1 0.00051431 0.00040002 0.00045717 6713 2024-05-08 00:25:20,540 INFO [main.py:798]
{rank 0/128} MD step = 41200 step time: 00:00:00.345478 Performance: 32.032 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 00:27:42,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 140.57 8574.7 15406 -6831.7 -6831.7 0.00034288 0.00038097 0.00038097 6730.8 2024-05-08 00:28:14,114 INFO [main.py:798]
{rank 0/128} MD step = 41300 step time: 00:00:00.286645 Performance: 31.861 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 00:29:49,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 139.98 8523 15342 -6819 -6819 0.00030478 0.00038097 0.00034288 6784.9 2024-05-08 00:30:22,104 INFO [main.py:798]
{rank 0/128} MD step = 41400 step time: 00:00:00.327497 Performance: 31.757 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-08 00:30:48,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 139.83 8537 15325 -6788.3 -6788.3 0.00053336 0.00030954 0.00041907 6761 2024-05-08 00:31:23,174 INFO [main.py:798]
{rank 0/128} MD step = 41500 step time: 00:00:00.273307 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 00:32:18,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 139.02 8332.4 15236 -6904 -6904 0.00043812 0.00036193 0.00058099 6762 2024-05-08 00:32:55,162 INFO [main.py:798]
{rank 0/128} MD step = 41600 step time: 00:00:00.322895 Performance: 31.695 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 00:33:30,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 140.86 8577.1 15439 -6861.5 -6861.5 0.00028573 0.00022858 0.00038097 6783.7 2024-05-08 00:34:03,472 INFO [main.py:798]
{rank 0/128} MD step = 41700 step time: 00:00:00.334137 Performance: 31.676 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 00:37:02,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 140.31 8544.6 15378 -6833.1 -6833.1 0.00034288 0.00036193 0.00040002 6791.1 2024-05-08 00:37:33,338 INFO [main.py:798]
{rank 0/128} MD step = 41800 step time: 00:00:00.293525 Performance: 31.461 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-08 00:38:34,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 139.4 8406 15278 -6872.3 -6872.3 0.00026668 0.00030478 0.00043812 6788.9 2024-05-08 00:39:09,996 INFO [main.py:798]
{rank 0/128} MD step = 41900 step time: 00:00:00.303059 Performance: 31.404 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 00:39:29,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 138.66 8379.5 15198 -6818.3 -6818.3 0.00041907 0.00026668 0.00038097 6817.7 2024-05-08 00:40:02,993 INFO [main.py:798]
{rank 0/128} MD step = 42000 step time: 00:00:00.280345 Performance: 31.407 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 00:40:17,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 140.12 8551.1 15357 -6806.2 -6806.2 0.00034288 0.00045717 0.00045717 6828.4 2024-05-08 00:40:54,414 INFO [main.py:798]
{rank 0/128} MD step = 42100 step time: 00:00:00.304887 Performance: 31.412 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 00:41:20,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 139.65 8392.5 15306 -6913 -6913 0.00032383 0.00034288 0.00053336 6870.5 2024-05-08 00:41:55,105 INFO [main.py:798]
{rank 0/128} MD step = 42200 step time: 00:00:00.293807 Performance: 31.404 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 00:43:38,955 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 138.61 8312.5 15192 -6879.5 -6879.5 0.00034288 0.00045717 0.00050479 6871.6 2024-05-08 00:44:08,564 INFO [main.py:798]
{rank 0/128} MD step = 42300 step time: 00:00:00.310604 Performance: 31.299 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-08 00:45:03,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 139.82 8490.5 15325 -6834.3 -6834.3 0.00030478 0.00047622 0.00053336 6884 2024-05-08 00:45:37,567 INFO [main.py:798]
{rank 0/128} MD step = 42400 step time: 00:00:00.357741 Performance: 31.254 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 00:45:55,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 140.64 8548.7 15414 -6865.2 -6865.2 0.00022858 0.00034288 0.00040002 6898.8 2024-05-08 00:46:24,404 INFO [main.py:798]
{rank 0/128} MD step = 42500 step time: 00:00:00.339582 Performance: 31.265 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 00:46:52,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 139.39 8423.6 15277 -6853.8 -6853.8 0.00038097 0.00033335 0.00057146 6910.7 2024-05-08 00:47:23,108 INFO [main.py:798]
{rank 0/128} MD step = 42600 step time: 00:00:00.323387 Performance: 31.260 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 00:48:58,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 139.06 8399.8 15241 -6841.6 -6841.6 0.00040955 0.00028573 0.00045717 6919.5 2024-05-08 00:49:31,485 INFO [main.py:798]
{rank 0/128} MD step = 42700 step time: 00:00:00.373820 Performance: 31.164 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 00:52:02,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 138.4 8322.7 15168 -6845.8 -6845.8 0.00045717 0.00038097 0.00052384 6927.2 2024-05-08 00:52:33,203 INFO [main.py:798]
{rank 0/128} MD step = 42800 step time: 00:00:00.348875 Performance: 30.999 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-08 00:54:13,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 140.52 8532.5 15402 -6869.2 -6869.2 0.00020954 0.0003905 0.0006667 6963.9 2024-05-08 00:54:48,105 INFO [main.py:798]
{rank 0/128} MD step = 42900 step time: 00:00:00.253759 Performance: 30.897 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-08 00:56:03,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 141.26 8562.5 15483 -6920.3 -6920.3 0.00036193 0.00025716 0.00049527 6967.6 2024-05-08 00:56:34,508 INFO [main.py:798]
{rank 0/128} MD step = 43000 step time: 00:00:00.319727 Performance: 30.832 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-08 00:58:10,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 138.73 8314.1 15205 -6890.9 -6890.9 0.00052384 0.00068575 0.00053336 6987.4 2024-05-08 00:58:44,850 INFO [main.py:798]
{rank 0/128} MD step = 43100 step time: 00:00:00.276601 Performance: 30.737 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 00:59:47,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 140.47 8568.7 15396 -6826.9 -6826.9 0.00043812 0.00049527 0.00045717 7000.8 2024-05-08 01:00:18,752 INFO [main.py:798]
{rank 0/128} MD step = 43200 step time: 00:00:00.324159 Performance: 30.690 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 01:01:26,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 141.92 8674.9 15554 -6879.3 -6879.3 0.00045717 0.00034288 0.00050479 7001.6 2024-05-08 01:02:05,988 INFO [main.py:798]
{rank 0/128} MD step = 43300 step time: 00:00:00.288435 Performance: 30.626 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-08 01:02:55,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 140.01 8516.3 15345 -6828.5 -6828.5 0.00050479 0.00024763 0.00040002 7014.6 2024-05-08 01:04:01,656 INFO [main.py:798]
{rank 0/128} MD step = 43400 step time: 00:00:00.305363 Performance: 30.552 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-08 01:06:20,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 140.09 8600.3 15354 -6753.3 -6753.3 0.00038097 0.00026668 0.00053336 7040.2 2024-05-08 01:06:54,472 INFO [main.py:798]
{rank 0/128} MD step = 43500 step time: 00:00:00.336029 Performance: 30.408 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 01:08:35,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 140.62 8550.5 15412 -6861.6 -6861.6 0.00026668 0.00024763 0.00041907 7065.1 2024-05-08 01:09:06,909 INFO [main.py:798]
{rank 0/128} MD step = 43600 step time: 00:00:00.276133 Performance: 30.316 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 01:10:28,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 143.11 8826 15685 -6859.2 -6859.2 0.00040955 0.00049527 0.00038097 7079 2024-05-08 01:11:04,949 INFO [main.py:798]
{rank 0/128} MD step = 43700 step time: 00:00:00.293341 Performance: 30.242 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 01:12:42,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 141.44 8634 15502 -6868.4 -6868.4 0.00019049 0.00057146 0.00043812 7075.3 2024-05-08 01:13:16,075 INFO [main.py:798]
{rank 0/128} MD step = 43800 step time: 00:00:00.289770 Performance: 30.153 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 01:15:27,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 139.91 8438.6 15334 -6895.4 -6895.4 0.00030478 0.00034288 0.00030478 7083.8 2024-05-08 01:16:00,734 INFO [main.py:798]
{rank 0/128} MD step = 43900 step time: 00:00:00.254603 Performance: 30.024 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 01:17:30,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 137.31 8185 15049 -6864 -6864 0.00045717 0.00038097 0.00040002 7103.2 2024-05-08 01:18:07,479 INFO [main.py:798]
{rank 0/128} MD step = 44000 step time: 00:00:00.380323 Performance: 29.943 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 01:19:42,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 138.84 8418.4 15217 -6798.5 -6798.5 0.00059051 0.00053336 0.00048574 7150.4 2024-05-08 01:20:14,693 INFO [main.py:798]
{rank 0/128} MD step = 44100 step time: 00:00:00.275575 Performance: 29.861 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 01:22:04,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 141.26 8699.6 15483 -6783.2 -6783.2 0.00045717 0.00036193 0.00033335 7141.8 2024-05-08 01:22:40,276 INFO [main.py:798]
{rank 0/128} MD step = 44200 step time: 00:00:00.275376 Performance: 29.759 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 01:24:00,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 141.1 8616.5 15465 -6848.4 -6848.4 0.00045717 0.00036193 0.00059051 7139.4 2024-05-08 01:24:36,914 INFO [main.py:798]
{rank 0/128} MD step = 44300 step time: 00:00:00.329494 Performance: 29.691 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 01:26:19,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 140.93 8620.5 15446 -6825.6 -6825.6 0.00040002 0.00057146 0.00045717 7163 2024-05-08 01:26:52,062 INFO [main.py:798]
{rank 0/128} MD step = 44400 step time: 00:00:00.325115 Performance: 29.603 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 01:28:27,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 141.95 8740.1 15558 -6818.2 -6818.2 0.00049527 0.00022858 0.00057146 7194.3 2024-05-08 01:28:58,216 INFO [main.py:798]
{rank 0/128} MD step = 44500 step time: 00:00:00.290955 Performance: 29.526 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 01:29:49,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 140.45 8439.4 15393 -6953.7 -6953.7 0.00038097 0.00022858 0.00046669 7186.8 2024-05-08 01:30:21,743 INFO [main.py:798]
{rank 0/128} MD step = 44600 step time: 00:00:00.362849 Performance: 29.498 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 01:32:14,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 139.96 8459.1 15340 -6880.7 -6880.7 0.00045717 0.00057146 0.00038097 7211 2024-05-08 01:32:49,625 INFO [main.py:798]
{rank 0/128} MD step = 44700 step time: 00:00:00.310663 Performance: 29.398 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 01:34:42,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 140.98 8621.5 15451 -6829.6 -6829.6 0.00040955 0.00028573 0.00060956 7229.3 2024-05-08 01:35:12,458 INFO [main.py:798]
{rank 0/128} MD step = 44800 step time: 00:00:00.299325 Performance: 29.304 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 01:36:13,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 138.91 8404.6 15225 -6820 -6820 0.00036669 0.00045717 0.00037145 7224.9 2024-05-08 01:36:52,579 INFO [main.py:798]
{rank 0/128} MD step = 44900 step time: 00:00:00.277129 Performance: 29.259 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 01:38:01,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 140.76 8658 15427 -6769.3 -6769.3 0.00030478 0.00060956 0.00045717 7250.8 2024-05-08 01:38:31,015 INFO [main.py:798]
{rank 0/128} MD step = 45000 step time: 00:00:00.320703 Performance: 29.215 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 01:41:00,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 139.38 8405.9 15277 -6870.6 -6870.6 0.00056194 0.00022858 0.00041907 7259.4 2024-05-08 01:41:33,065 INFO [main.py:798]
{rank 0/128} MD step = 45100 step time: 00:00:00.321181 Performance: 29.081 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 01:43:49,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 138.02 8277.2 15127 -6849.6 -6849.6 0.00022858 0.00038097 0.0003905 7298 2024-05-08 01:44:21,923 INFO [main.py:798]
{rank 0/128} MD step = 45200 step time: 00:00:00.265700 Performance: 28.963 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 01:46:14,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 138.09 8281.8 15134 -6852.5 -6852.5 0.00043812 0.00041907 0.00051908 7286 2024-05-08 01:46:41,039 INFO [main.py:798]
{rank 0/128} MD step = 45300 step time: 00:00:00.271299 Performance: 28.878 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 01:47:16,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 139.65 8443.8 15306 -6862 -6862 0.00043812 0.00038097 0.00053336 7298.9 2024-05-08 01:47:51,918 INFO [main.py:798]
{rank 0/128} MD step = 45400 step time: 00:00:00.365357 Performance: 28.867 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 01:48:23,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 141 8539.8 15454 -6913.9 -6913.9 0.00030478 0.00043812 0.00045717 7312.7 2024-05-08 01:48:58,203 INFO [main.py:798]
{rank 0/128} MD step = 45500 step time: 00:00:00.349254 Performance: 28.860 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 01:49:29,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 139.79 8464.4 15321 -6857.1 -6857.1 0.00030478 0.00038097 0.00041907 7338.5 2024-05-08 01:50:01,088 INFO [main.py:798]
{rank 0/128} MD step = 45600 step time: 00:00:00.260773 Performance: 28.857 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 01:51:13,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 141.11 8611.1 15466 -6854.5 -6854.5 0.00032383 0.00045717 0.00045717 7373.1 2024-05-08 01:51:49,555 INFO [main.py:798]
{rank 0/128} MD step = 45700 step time: 00:00:00.399028 Performance: 28.806 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 01:52:40,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 139.21 8430.7 15258 -6827.1 -6827.1 0.00022858 0.00041907 0.00053336 7376.5 2024-05-08 01:53:10,772 INFO [main.py:798]
{rank 0/128} MD step = 45800 step time: 00:00:00.301973 Performance: 28.783 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 01:55:27,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 141.19 8657.1 15475 -6817.7 -6817.7 0.00024763 0.00032383 0.00050479 7387.5 2024-05-08 01:56:03,591 INFO [main.py:798]
{rank 0/128} MD step = 45900 step time: 00:00:00.361274 Performance: 28.666 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 01:57:15,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 140.13 8578.9 15359 -6779.9 -6779.9 0.00026668 0.00050479 0.00041907 7433.1 2024-05-08 01:57:45,402 INFO [main.py:798]
{rank 0/128} MD step = 46000 step time: 00:00:00.316310 Performance: 28.623 ns/day 0.838 hours/ns 1.656 steps/s 2024-05-08 01:58:30,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 140.37 8519.8 15384 -6864.7 -6864.7 0.00030478 0.00052384 0.00057146 7425.9 2024-05-08 01:59:06,058 INFO [main.py:798]
{rank 0/128} MD step = 46100 step time: 00:00:00.315307 Performance: 28.602 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 01:59:55,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 139.3 8384.9 15268 -6883 -6883 0.00049527 0.00040002 0.0003524 7437.2 2024-05-08 02:00:27,427 INFO [main.py:798]
{rank 0/128} MD step = 46200 step time: 00:00:00.347952 Performance: 28.581 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:00:57,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 141.29 8742.6 15486 -6742.9 -6742.9 0.00026668 0.00043812 0.00049527 7470.3 2024-05-08 02:01:29,012 INFO [main.py:798]
{rank 0/128} MD step = 46300 step time: 00:00:00.408628 Performance: 28.580 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 02:02:56,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 140.1 8547 15355 -6807.8 -6807.8 0.00038097 0.00049527 0.00034288 7466.9 2024-05-08 02:04:59,618 INFO [main.py:798]
{rank 0/128} MD step = 46400 step time: 00:00:00.381841 Performance: 28.428 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 02:06:19,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 141.38 8584.5 15496 -6911.3 -6911.3 0.00030478 0.00053336 0.00053336 7484.9 2024-05-08 02:06:52,779 INFO [main.py:798]
{rank 0/128} MD step = 46500 step time: 00:00:00.328551 Performance: 28.375 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 02:09:35,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 143.03 8838.1 15676 -6837.7 -6837.7 0.00020954 0.00028573 0.00038097 7511.2 2024-05-08 02:10:13,076 INFO [main.py:798]
{rank 0/128} MD step = 46600 step time: 00:00:00.326680 Performance: 28.236 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 02:12:28,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 141.48 8655.2 15507 -6851.7 -6851.7 0.00032383 0.00026668 0.00057146 7486.8 2024-05-08 02:13:01,623 INFO [main.py:798]
{rank 0/128} MD step = 46700 step time: 00:00:00.356664 Performance: 28.131 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 02:14:11,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 140.49 8524 15398 -6873.7 -6873.7 0.00045717 0.00038097 0.00041907 7512.3 2024-05-08 02:14:40,005 INFO [main.py:798]
{rank 0/128} MD step = 46800 step time: 00:00:00.264745 Performance: 28.095 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 02:16:48,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 138.74 8280.8 15206 -6924.8 -6924.8 0.00045717 0.00034288 0.00045717 7522.8 2024-05-08 02:17:19,061 INFO [main.py:798]
{rank 0/128} MD step = 46900 step time: 00:00:00.433925 Performance: 28.000 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 02:18:43,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 139.76 8448.2 15318 -6869.7 -6869.7 0.00030478 0.00047622 0.00062861 7538.3 2024-05-08 02:19:11,721 INFO [main.py:798]
{rank 0/128} MD step = 47000 step time: 00:00:00.288236 Performance: 27.951 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 02:20:11,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 138.62 8369.1 15193 -6823.4 -6823.4 0.00013334 0.00049527 0.00038097 7571.8 2024-05-08 02:20:37,301 INFO [main.py:798]
{rank 0/128} MD step = 47100 step time: 00:00:00.262404 Performance: 27.928 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 02:22:41,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 138.56 8305.9 15186 -6880.4 -6880.4 0.00034288 0.00041907 0.00051431 7582.9 2024-05-08 02:23:15,546 INFO [main.py:798]
{rank 0/128} MD step = 47200 step time: 00:00:00.296919 Performance: 27.836 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 02:24:02,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 139.83 8486.3 15325 -6838.8 -6838.8 0.00035716 0.00053336 0.00062861 7603.9 2024-05-08 02:24:32,762 INFO [main.py:798]
{rank 0/128} MD step = 47300 step time: 00:00:00.323435 Performance: 27.822 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 02:24:58,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 139.88 8467.7 15332 -6863.9 -6863.9 0.00050479 0.00034288 0.00045717 7593.1 2024-05-08 02:25:34,654 INFO [main.py:798]
{rank 0/128} MD step = 47400 step time: 00:00:00.308094 Performance: 27.822 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 02:25:58,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 141.93 8746.8 15556 -6809 -6809 0.00045717 0.00034288 0.00045717 7619.1 2024-05-08 02:26:34,043 INFO [main.py:798]
{rank 0/128} MD step = 47500 step time: 00:00:00.278257 Performance: 27.825 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 02:27:05,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 140.48 8573.4 15397 -6823.8 -6823.8 0.00045717 0.00022858 0.00055241 7671.4 2024-05-08 02:27:37,797 INFO [main.py:798]
{rank 0/128} MD step = 47600 step time: 00:00:00.255480 Performance: 27.823 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 02:28:20,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 137.4 8213.4 15059 -6845.5 -6845.5 0.0004286 0.00040002 0.00060956 7691.2 2024-05-08 02:28:55,539 INFO [main.py:798]
{rank 0/128} MD step = 47700 step time: 00:00:00.324764 Performance: 27.808 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 02:29:21,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 140.24 8545.1 15370 -6825.3 -6825.3 0.00033335 0.00038097 0.00045717 7707 2024-05-08 02:29:57,446 INFO [main.py:798]
{rank 0/128} MD step = 47800 step time: 00:00:00.283566 Performance: 27.809 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 02:30:22,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 139.23 8360.8 15260 -6899.3 -6899.3 0.00051431 0.00026668 0.00040955 7713.4 2024-05-08 02:30:54,369 INFO [main.py:798]
{rank 0/128} MD step = 47900 step time: 00:00:00.276293 Performance: 27.813 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 02:31:25,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 140.36 8536.3 15384 -6847.3 -6847.3 0.00041907 0.00057146 0.00047622 7719.6 2024-05-08 02:31:58,493 INFO [main.py:798]
{rank 0/128} MD step = 48000 step time: 00:00:00.272145 Performance: 27.812 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 02:32:42,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 139.38 8409.6 15277 -6867.1 -6867.1 0.00057146 0.00041907 0.00022858 7731.8 2024-05-08 02:33:16,581 INFO [main.py:798]
{rank 0/128} MD step = 48100 step time: 00:00:00.285925 Performance: 27.797 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 02:33:51,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 139.02 8349.7 15237 -6887.1 -6887.1 0.00037145 0.00049527 0.00059051 7733.5 2024-05-08 02:34:27,205 INFO [main.py:798]
{rank 0/128} MD step = 48200 step time: 00:00:00.334826 Performance: 27.789 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 02:34:52,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 139.15 8431.4 15251 -6819.3 -6819.3 0.00034288 0.00024763 0.00060003 7762.5 2024-05-08 02:35:23,516 INFO [main.py:798]
{rank 0/128} MD step = 48300 step time: 00:00:00.321776 Performance: 27.794 ns/day 0.863 hours/ns 1.608 steps/s 2024-05-08 02:36:49,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 139.32 8449.7 15270 -6820.1 -6820.1 0.00034288 0.00038097 0.00054289 7776.7 2024-05-08 02:37:18,859 INFO [main.py:798]
{rank 0/128} MD step = 48400 step time: 00:00:00.293296 Performance: 27.745 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 02:39:07,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 139.2 8379.3 15257 -6877.2 -6877.2 0.00051431 0.00051431 0.00053336 7783.2 2024-05-08 02:39:38,958 INFO [main.py:798]
{rank 0/128} MD step = 48500 step time: 00:00:00.366390 Performance: 27.674 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 02:41:12,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 142.63 8747.8 15632 -6884.4 -6884.4 0.00038097 0.00029525 0.00052384 7833.1 2024-05-08 02:41:40,925 INFO [main.py:798]
{rank 0/128} MD step = 48600 step time: 00:00:00.285859 Performance: 27.620 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 02:43:03,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 139.29 8402.7 15266 -6863.4 -6863.4 0.00015239 0.00049527 0.00055717 7854.5 2024-05-08 02:43:34,985 INFO [main.py:798]
{rank 0/128} MD step = 48700 step time: 00:00:00.294427 Performance: 27.573 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 02:45:02,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 140.77 8569.4 15429 -6859.5 -6859.5 0.00029525 0.00038097 0.00053336 7881.3 2024-05-08 02:45:32,229 INFO [main.py:798]
{rank 0/128} MD step = 48800 step time: 00:00:00.266170 Performance: 27.524 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 02:47:17,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 139.68 8545 15309 -6763.9 -6763.9 0.00026192 0.00024763 0.00055241 7901.1 2024-05-08 02:47:50,518 INFO [main.py:798]
{rank 0/128} MD step = 48900 step time: 00:00:00.360533 Performance: 27.457 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 02:50:25,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 140.27 8568.9 15374 -6805.3 -6805.3 0.0003524 0.00041907 0.00026668 7935.2 2024-05-08 02:50:58,170 INFO [main.py:798]
{rank 0/128} MD step = 49000 step time: 00:00:00.337568 Performance: 27.346 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-08 02:52:47,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 139.64 8455 15304 -6849.3 -6849.3 0.00048574 -7.6195e-05 0.00045717 7923.9 2024-05-08 02:53:32,625 INFO [main.py:798]
{rank 0/128} MD step = 49100 step time: 00:00:00.311376 Performance: 27.266 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 02:55:02,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 140.49 8594.6 15398 -6803.1 -6803.1 0.00022858 0.00038097 0.00045717 7971.5 2024-05-08 02:55:34,222 INFO [main.py:798]
{rank 0/128} MD step = 49200 step time: 00:00:00.383076 Performance: 27.215 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 02:55:58,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 141.43 8620.8 15501 -6880 -6880 0.00034288 0.00053336 0.00064766 7996.3 2024-05-08 02:56:33,039 INFO [main.py:798]
{rank 0/128} MD step = 49300 step time: 00:00:00.675370 Performance: 27.219 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 02:58:42,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 138.74 8413.2 15206 -6793.1 -6793.1 0.00028573 0.00045717 0.00057146 7983.2 2024-05-08 02:59:12,868 INFO [main.py:798]
{rank 0/128} MD step = 49400 step time: 00:00:00.296280 Performance: 27.136 ns/day 0.884 hours/ns 1.570 steps/s 2024-05-08 03:01:52,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 139.91 8540 15334 -6794 -6794 0.00030478 0.00053336 0.00060956 8006 2024-05-08 03:02:26,368 INFO [main.py:798]
{rank 0/128} MD step = 49500 step time: 00:00:00.369561 Performance: 27.024 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 03:04:52,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 140.96 8669.1 15450 -6780.6 -6780.6 0.00041907 0.00034288 0.00060956 8037.1 2024-05-08 03:05:23,494 INFO [main.py:798]
{rank 0/128} MD step = 49600 step time: 00:00:00.270651 Performance: 26.928 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-08 03:07:20,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 139.31 8327.8 15269 -6941.2 -6941.2 0.00038097 0.00043812 0.00036193 8019.4 2024-05-08 03:07:53,543 INFO [main.py:798]
{rank 0/128} MD step = 49700 step time: 00:00:00.314672 Performance: 26.856 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 03:09:46,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 139.13 8346.3 15249 -6902.9 -6902.9 0.00017144 0.00022858 0.00051431 8063 2024-05-08 03:10:18,457 INFO [main.py:798]
{rank 0/128} MD step = 49800 step time: 00:00:00.292549 Performance: 26.789 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 03:11:56,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 139.01 8424.4 15235 -6810.9 -6810.9 0.0003905 0.00045717 0.00036193 8106.6 2024-05-08 03:13:03,909 INFO [main.py:798]
{rank 0/128} MD step = 49900 step time: 00:00:00.372470 Performance: 26.705 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 03:15:47,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 141.25 8647 15481 -6834.3 -6834.3 0.00045717 0.00040002 0.00049527 8094.5 2024-05-08 03:16:16,003 INFO [main.py:798]
{rank 0/128} MD step = 50000 step time: 00:00:00.274877 Performance: 26.600 ns/day 0.902 hours/ns 1.539 steps/s 2024-05-08 03:18:19,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 138.53 8344.6 15183 -6838.1 -6838.1 0.00053336 0.00034288 0.00038097 8136.6 2024-05-08 03:19:14,255 INFO [main.py:798]
{rank 0/128} MD step = 50100 step time: 00:00:00.320422 Performance: 26.508 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 03:20:22,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 140.58 8563.4 15408 -6844.5 -6844.5 0.00034288 0.00045717 0.00053336 8161.8 2024-05-08 03:20:56,740 INFO [main.py:798]
{rank 0/128} MD step = 50200 step time: 00:00:00.299548 Performance: 26.478 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-08 03:24:12,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 139.66 8534.2 15306 -6772.3 -6772.3 0.00034288 0.00024763 0.00030478 8162.6 2024-05-08 03:24:47,088 INFO [main.py:798]
{rank 0/128} MD step = 50300 step time: 00:00:00.335408 Performance: 26.345 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 03:27:04,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 140.2 8521.1 15366 -6845.1 -6845.1 0.00022858 0.00026668 0.00057146 8179 2024-05-08 03:27:35,730 INFO [main.py:798]
{rank 0/128} MD step = 50400 step time: 00:00:00.336277 Performance: 26.263 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 03:29:33,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 139.56 8404 15296 -6892.3 -6892.3 0.00038097 0.00022858 0.00045717 8171.4 2024-05-08 03:30:35,306 INFO [main.py:798]
{rank 0/128} MD step = 50500 step time: 00:00:00.308741 Performance: 26.174 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 03:32:41,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 139.71 8481.9 15312 -6830.5 -6830.5 0.00049527 0.00038097 0.00072385 8232.1 2024-05-08 03:33:11,112 INFO [main.py:798]
{rank 0/128} MD step = 50600 step time: 00:00:00.283041 Performance: 26.104 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 03:35:10,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 141.65 8659.9 15525 -6865 -6865 0.00029525 0.00022858 0.00057146 8210.5 2024-05-08 03:35:43,992 INFO [main.py:798]
{rank 0/128} MD step = 50700 step time: 00:00:00.369975 Performance: 26.036 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 03:37:27,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 139.3 8498.3 15268 -6769.4 -6769.4 0.00049527 0.00052384 0.00047622 8266.3 2024-05-08 03:38:01,306 INFO [main.py:798]
{rank 0/128} MD step = 50800 step time: 00:00:00.342673 Performance: 25.982 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-08 03:39:52,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 137.58 8256.1 15079 -6823 -6823 0.00032383 0.00049527 0.00041907 8238.2 2024-05-08 03:40:28,747 INFO [main.py:798]
{rank 0/128} MD step = 50900 step time: 00:00:00.303721 Performance: 25.920 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 03:42:19,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 140.07 8476.1 15352 -6875.4 -6875.4 0.00026668 0.00032383 0.00051431 8269.5 2024-05-08 03:42:50,333 INFO [main.py:798]
{rank 0/128} MD step = 51000 step time: 00:00:00.408021 Performance: 25.863 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-08 03:44:55,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 138.39 8253.4 15168 -6914.4 -6914.4 0.00038097 0.00013334 0.00060003 8263.8 2024-05-08 03:45:27,454 INFO [main.py:798]
{rank 0/128} MD step = 51100 step time: 00:00:00.410706 Performance: 25.794 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 03:48:28,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 139.8 8462.1 15322 -6859.9 -6859.9 0.0003524 0.00049527 0.00038097 8271.6 2024-05-08 03:48:57,479 INFO [main.py:798]
{rank 0/128} MD step = 51200 step time: 00:00:00.254909 Performance: 25.687 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 03:51:36,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 139.11 8379.2 15246 -6866.9 -6866.9 0.00057146 0.00043812 0.00049527 8313.8 2024-05-08 03:52:15,876 INFO [main.py:798]
{rank 0/128} MD step = 51300 step time: 00:00:00.322057 Performance: 25.590 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 03:53:39,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 139.12 8381.6 15247 -6865.7 -6865.7 0.00053336 0.00017144 0.00053336 8333.7 2024-05-08 03:54:42,242 INFO [main.py:798]
{rank 0/128} MD step = 51400 step time: 00:00:00.413509 Performance: 25.532 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-08 03:56:57,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 140.2 8511.2 15366 -6854.5 -6854.5 0.00028573 0.00024763 0.00045717 8339.8 2024-05-08 03:57:27,813 INFO [main.py:798]
{rank 0/128} MD step = 51500 step time: 00:00:00.316924 Performance: 25.461 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 04:00:01,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 138.52 8255.3 15182 -6926.9 -6926.9 0.00030478 0.00059051 0.00043812 8401.3 2024-05-08 04:00:34,850 INFO [main.py:798]
{rank 0/128} MD step = 51600 step time: 00:00:00.325150 Performance: 25.374 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-08 04:01:35,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 140.06 8537 15350 -6813.4 -6813.4 0.00043812 0.00045717 0.00053336 8387.4 2024-05-08 04:02:06,334 INFO [main.py:798]
{rank 0/128} MD step = 51700 step time: 00:00:00.347690 Performance: 25.357 ns/day 0.946 hours/ns 1.467 steps/s 2024-05-08 04:03:36,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 140.13 8524.8 15358 -6833.5 -6833.5 0.00033335 0.00038097 0.00041907 8411.2 2024-05-08 04:04:09,292 INFO [main.py:798]
{rank 0/128} MD step = 51800 step time: 00:00:00.289163 Performance: 25.318 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-08 04:05:16,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 141.64 8711.2 15524 -6812.8 -6812.8 0.00019049 0.00047622 0.0003905 8413.6 2024-05-08 04:05:51,948 INFO [main.py:798]
{rank 0/128} MD step = 51900 step time: 00:00:00.303156 Performance: 25.294 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-08 04:07:01,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 139.42 8343.9 15280 -6936.3 -6936.3 0.00045717 0.00022858 0.00045717 8433.5 2024-05-08 04:07:35,462 INFO [main.py:798]
{rank 0/128} MD step = 52000 step time: 00:00:00.334025 Performance: 25.269 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-08 04:08:51,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 141.12 8587.6 15467 -6879 -6879 0.00051431 0.00041907 0.00059051 8449.2 2024-05-08 04:09:27,459 INFO [main.py:798]
{rank 0/128} MD step = 52100 step time: 00:00:00.392262 Performance: 25.238 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-08 04:10:28,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 138.19 8287.3 15146 -6858.8 -6858.8 0.00045717 0.00038097 0.00050479 8471.2 2024-05-08 04:11:02,449 INFO [main.py:798]
{rank 0/128} MD step = 52200 step time: 00:00:00.383997 Performance: 25.219 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 04:11:45,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 139.17 8380.1 15254 -6873.6 -6873.6 0.00053336 0.00045717 0.00060956 8496.4 2024-05-08 04:12:24,122 INFO [main.py:798]
{rank 0/128} MD step = 52300 step time: 00:00:00.343993 Performance: 25.210 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 04:13:54,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 141.7 8745.6 15530 -6784.5 -6784.5 0.00030478 0.00044764 0.00045717 8498.5 2024-05-08 04:14:29,326 INFO [main.py:798]
{rank 0/128} MD step = 52400 step time: 00:00:00.369806 Performance: 25.170 ns/day 0.954 hours/ns 1.457 steps/s 2024-05-08 04:15:13,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 139.06 8361.5 15241 -6879.9 -6879.9 0.00038097 0.00024763 0.00034288 8520.7 2024-05-08 04:15:45,868 INFO [main.py:798]
{rank 0/128} MD step = 52500 step time: 00:00:00.300940 Performance: 25.164 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 04:16:42,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 138.19 8324.3 15146 -6821.8 -6821.8 0.00025716 0.00043812 0.00059051 8535.8 2024-05-08 04:17:14,940 INFO [main.py:798]
{rank 0/128} MD step = 52600 step time: 00:00:00.281088 Performance: 25.150 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-08 04:18:07,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 139.02 8389.3 15237 -6847.7 -6847.7 0.00028573 0.00045717 0.00045717 8540.1 2024-05-08 04:18:41,008 INFO [main.py:798]
{rank 0/128} MD step = 52700 step time: 00:00:00.405879 Performance: 25.138 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-08 04:19:39,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 139.38 8473.6 15276 -6802.1 -6802.1 0.00040002 0.00030478 0.00043812 8554.8 2024-05-08 04:20:10,319 INFO [main.py:798]
{rank 0/128} MD step = 52800 step time: 00:00:00.260938 Performance: 25.124 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-08 04:21:19,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 139.96 8428.3 15340 -6912 -6912 0.00038097 0.00022858 0.00041907 8561.8 2024-05-08 04:21:50,549 INFO [main.py:798]
{rank 0/128} MD step = 52900 step time: 00:00:00.291451 Performance: 25.102 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 04:22:46,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 142.52 8850.6 15620 -6769.4 -6769.4 0.00060956 0.00029525 0.0004286 8595.8 2024-05-08 04:23:22,397 INFO [main.py:798]
{rank 0/128} MD step = 53000 step time: 00:00:00.287962 Performance: 25.086 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-08 04:23:54,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 138.12 8279.2 15139 -6859.4 -6859.4 0.00034288 0.00034288 0.00043812 8581.2 2024-05-08 04:24:35,562 INFO [main.py:798]
{rank 0/128} MD step = 53100 step time: 00:00:00.341856 Performance: 25.083 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-08 04:25:21,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 141.19 8735.8 15474 -6738.6 -6738.6 0.00028573 0.00045241 0.00053336 8623.6 2024-05-08 04:25:51,247 INFO [main.py:798]
{rank 0/128} MD step = 53200 step time: 00:00:00.315628 Performance: 25.079 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 04:26:46,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 139.2 8378.7 15256 -6877.4 -6877.4 0.00047146 0.00049527 0.00051431 8616.4 2024-05-08 04:27:16,243 INFO [main.py:798]
{rank 0/128} MD step = 53300 step time: 00:00:00.289682 Performance: 25.068 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 04:28:04,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 138.99 8443.5 15233 -6789.5 -6789.5 0.00038097 0.00052384 0.00045717 8642.7 2024-05-08 04:28:34,312 INFO [main.py:798]
{rank 0/128} MD step = 53400 step time: 00:00:00.316351 Performance: 25.062 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 04:29:23,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 141.77 8707.5 15538 -6830.6 -6830.6 0.00045717 0.00040002 0.00038097 8651 2024-05-08 04:29:57,306 INFO [main.py:798]
{rank 0/128} MD step = 53500 step time: 00:00:00.337640 Performance: 25.052 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 04:30:43,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 141.6 8695.9 15520 -6823.8 -6823.8 0.00020954 0.0003905 0.00053336 8652.9 2024-05-08 04:31:16,057 INFO [main.py:798]
{rank 0/128} MD step = 53600 step time: 00:00:00.361638 Performance: 25.045 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-08 04:32:08,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 140.47 8462.4 15395 -6932.8 -6932.8 0.00034288 0.00049527 0.00034288 8671.9 2024-05-08 04:32:49,859 INFO [main.py:798]
{rank 0/128} MD step = 53700 step time: 00:00:00.282684 Performance: 25.029 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 04:33:41,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 138.75 8325.6 15207 -6881.4 -6881.4 0.00024763 0.00041907 0.00044288 8686.3 2024-05-08 04:34:17,424 INFO [main.py:798]
{rank 0/128} MD step = 53800 step time: 00:00:00.392191 Performance: 25.016 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 04:35:31,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 140.45 8498.8 15393 -6894.1 -6894.1 0.00030478 0.00041907 0.0005667 8699.2 2024-05-08 04:35:58,620 INFO [main.py:798]
{rank 0/128} MD step = 53900 step time: 00:00:00.276425 Performance: 24.995 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-08 04:37:34,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 142.13 8689.8 15577 -6887.6 -6887.6 0.00040002 0.00044764 0.00032383 8706.8 2024-05-08 04:38:11,409 INFO [main.py:798]
{rank 0/128} MD step = 54000 step time: 00:00:00.340575 Performance: 24.952 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-08 04:39:44,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 139.73 8513.6 15315 -6801.3 -6801.3 0.00040002 0.00060956 0.00045717 8769.4 2024-05-08 04:40:18,928 INFO [main.py:798]
{rank 0/128} MD step = 54100 step time: 00:00:00.299243 Performance: 24.913 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-08 04:41:40,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 142.21 8714.5 15586 -6871.8 -6871.8 0.00036193 0.00045717 0.00053336 8773.3 2024-05-08 04:42:16,363 INFO [main.py:798]
{rank 0/128} MD step = 54200 step time: 00:00:00.374720 Performance: 24.882 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-08 04:43:32,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 139.29 8450 15266 -6815.9 -6815.9 0.00041907 0.00038097 0.00049527 8771.5 2024-05-08 04:44:03,846 INFO [main.py:798]
{rank 0/128} MD step = 54300 step time: 00:00:00.319014 Performance: 24.857 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-08 04:46:14,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 139.45 8399.7 15283 -6883.8 -6883.8 0.00032383 0.0004286 0.00032383 8817.9 2024-05-08 04:46:45,582 INFO [main.py:798]
{rank 0/128} MD step = 54400 step time: 00:00:00.277473 Performance: 24.796 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-08 04:48:03,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 139.31 8361.5 15268 -6906.8 -6906.8 0.00030478 0.00045717 0.00043812 8819.8 2024-05-08 04:48:40,065 INFO [main.py:798]
{rank 0/128} MD step = 54500 step time: 00:00:00.276502 Performance: 24.767 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 04:50:12,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 139.36 8458.1 15274 -6816.2 -6816.2 0.00055241 0.00030478 0.00033335 8855.7 2024-05-08 04:50:45,950 INFO [main.py:798]
{rank 0/128} MD step = 54600 step time: 00:00:00.277334 Performance: 24.730 ns/day 0.970 hours/ns 1.431 steps/s 2024-05-08 04:51:58,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 138.89 8351.3 15223 -6871.7 -6871.7 0.00044288 0.00032383 0.00055241 8841.6 2024-05-08 04:52:45,416 INFO [main.py:798]
{rank 0/128} MD step = 54700 step time: 00:00:00.337515 Performance: 24.698 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-08 04:54:19,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 140.56 8620.7 15405 -6784.5 -6784.5 0.00022858 0.00032383 0.00041907 8861.8 2024-05-08 04:54:50,043 INFO [main.py:798]
{rank 0/128} MD step = 54800 step time: 00:00:00.317925 Performance: 24.663 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-08 04:56:30,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 140.35 8503.9 15382 -6878.3 -6878.3 0.00049527 0.00043812 0.00051431 8873.5 2024-05-08 04:57:08,271 INFO [main.py:798]
{rank 0/128} MD step = 54900 step time: 00:00:00.313089 Performance: 24.620 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-08 04:59:21,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 140.56 8560.4 15406 -6845.5 -6845.5 0.00045717 0.00043812 0.00038097 8879.3 2024-05-08 04:59:56,823 INFO [main.py:798]
{rank 0/128} MD step = 55000 step time: 00:00:00.304560 Performance: 24.557 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-08 05:01:55,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 139.35 8427.8 15273 -6845.5 -6845.5 0.00021906 0.00048574 0.00043812 8894.8 2024-05-08 05:02:41,669 INFO [main.py:798]
{rank 0/128} MD step = 55100 step time: 00:00:00.291119 Performance: 24.497 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-08 05:04:34,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 139.39 8438.8 15277 -6838.6 -6838.6 0.00038097 0.00043812 0.00036193 8912.9 2024-05-08 05:05:09,062 INFO [main.py:798]
{rank 0/128} MD step = 55200 step time: 00:00:00.295780 Performance: 24.449 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-08 05:06:42,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 138.18 8240.7 15144 -6903.7 -6903.7 0.00030478 0.00049527 0.00060956 8918.8 2024-05-08 05:07:18,743 INFO [main.py:798]
{rank 0/128} MD step = 55300 step time: 00:00:00.335894 Performance: 24.412 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 05:09:18,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 138.79 8406.7 15212 -6805 -6805 0.00040002 0.0003524 0.00055241 8949 2024-05-08 05:09:52,369 INFO [main.py:798]
{rank 0/128} MD step = 55400 step time: 00:00:00.332152 Performance: 24.361 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-08 05:11:51,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 140.62 8483.5 15413 -6929.1 -6929.1 0.00059051 0.00045717 0.00045717 8956.6 2024-05-08 05:12:21,464 INFO [main.py:798]
{rank 0/128} MD step = 55500 step time: 00:00:00.262506 Performance: 24.312 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-08 05:13:40,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 138.51 8448.6 15181 -6732.4 -6732.4 0.00015239 0.00051431 0.00038097 8972.8 2024-05-08 05:14:17,027 INFO [main.py:798]
{rank 0/128} MD step = 55600 step time: 00:00:00.305898 Performance: 24.285 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-08 05:16:03,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 141.05 8663.4 15460 -6796.1 -6796.1 0.00049527 0.00043812 0.00055241 8992 2024-05-08 05:16:43,178 INFO [main.py:798]
{rank 0/128} MD step = 55700 step time: 00:00:00.307704 Performance: 24.239 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 05:17:57,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 138.53 8325.1 15183 -6857.9 -6857.9 0.00038097 0.00030478 0.00043812 9006.5 2024-05-08 05:18:35,189 INFO [main.py:798]
{rank 0/128} MD step = 55800 step time: 00:00:00.258319 Performance: 24.214 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-08 05:20:06,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 138.61 8278.9 15192 -6912.8 -6912.8 0.00043812 0.00038097 0.00049527 9005.7 2024-05-08 05:21:02,866 INFO [main.py:798]
{rank 0/128} MD step = 55900 step time: 00:00:00.285067 Performance: 24.168 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 05:21:57,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 142.3 8721.8 15596 -6874.4 -6874.4 0.00045717 0.00054289 0.00047622 9030.3 2024-05-08 05:22:27,342 INFO [main.py:798]
{rank 0/128} MD step = 56000 step time: 00:00:00.379014 Performance: 24.160 ns/day 0.993 hours/ns 1.398 steps/s 2024-05-08 05:23:25,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 138.04 8245.5 15130 -6884.1 -6884.1 0.00049527 0.00047622 0.00060956 9068.3 2024-05-08 05:24:01,423 INFO [main.py:798]
{rank 0/128} MD step = 56100 step time: 00:00:00.315767 Performance: 24.147 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-08 05:25:03,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 138.7 8485.2 15202 -6717 -6717 0.00053336 0.00040002 0.00053336 9098.5 2024-05-08 05:25:38,460 INFO [main.py:798]
{rank 0/128} MD step = 56200 step time: 00:00:00.323570 Performance: 24.132 ns/day 0.995 hours/ns 1.397 steps/s 2024-05-08 05:26:09,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 139.07 8462.8 15242 -6779.1 -6779.1 0.00038097 0.00041907 0.00049527 9105.3 2024-05-08 05:26:59,707 INFO [main.py:798]
{rank 0/128} MD step = 56300 step time: 00:00:00.291051 Performance: 24.126 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 05:27:46,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 138.33 8272.2 15161 -6888.8 -6888.8 0.00037145 0.00022858 0.00029525 9098.1 2024-05-08 05:28:17,266 INFO [main.py:798]
{rank 0/128} MD step = 56400 step time: 00:00:00.327402 Performance: 24.122 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 05:28:58,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 140.28 8567.3 15375 -6808 -6808 0.00047622 0.00022858 0.00045717 9142.9 2024-05-08 05:29:36,383 INFO [main.py:798]
{rank 0/128} MD step = 56500 step time: 00:00:00.284778 Performance: 24.118 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 05:30:24,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 141.06 8592.7 15461 -6867.9 -6867.9 0.00023811 0.00040955 0.00048574 9120.4 2024-05-08 05:30:56,245 INFO [main.py:798]
{rank 0/128} MD step = 56600 step time: 00:00:00.378322 Performance: 24.113 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-08 05:31:31,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 138.09 8244.6 15135 -6889.9 -6889.9 0.00043812 0.00041907 0.00041907 9127.4 2024-05-08 05:32:07,337 INFO [main.py:798]
{rank 0/128} MD step = 56700 step time: 00:00:00.274981 Performance: 24.113 ns/day 0.995 hours/ns 1.395 steps/s 2024-05-08 05:32:59,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 138.36 8286.6 15164 -6877.8 -6877.8 0.00041907 0.00022858 0.00048574 9172.5 2024-05-08 05:33:30,934 INFO [main.py:798]
{rank 0/128} MD step = 56800 step time: 00:00:00.331244 Performance: 24.106 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 05:35:01,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 139.65 8516.2 15306 -6789.5 -6789.5 0.00034288 0.00030478 0.00043812 9178.7 2024-05-08 05:35:38,854 INFO [main.py:798]
{rank 0/128} MD step = 56900 step time: 00:00:00.435021 Performance: 24.073 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 05:36:18,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 139.27 8329.6 15264 -6934.6 -6934.6 0.00030478 0.00038097 0.00049527 9185.8 2024-05-08 05:36:49,526 INFO [main.py:798]
{rank 0/128} MD step = 57000 step time: 00:00:00.304571 Performance: 24.074 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 05:38:17,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 138.66 8371.5 15197 -6825.6 -6825.6 0.00034288 0.00030478 0.00041907 9204.7 2024-05-08 05:38:49,691 INFO [main.py:798]
{rank 0/128} MD step = 57100 step time: 00:00:00.295634 Performance: 24.045 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 05:40:04,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 139.91 8482.1 15334 -6852.1 -6852.1 0.0003905 0.00019049 0.00038097 9228.2 2024-05-08 05:40:41,323 INFO [main.py:798]
{rank 0/128} MD step = 57200 step time: 00:00:00.402376 Performance: 24.022 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 05:41:51,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 140.04 8460.6 15349 -6888.3 -6888.3 0.00041907 0.00049527 0.00047622 9228.3 2024-05-08 05:42:23,406 INFO [main.py:798]
{rank 0/128} MD step = 57300 step time: 00:00:00.363451 Performance: 24.004 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 05:43:19,402 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 138.74 8322.5 15206 -6883.6 -6883.6 0.00040002 0.00034288 0.00059051 9266.1 2024-05-08 05:43:51,403 INFO [main.py:798]
{rank 0/128} MD step = 57400 step time: 00:00:00.355597 Performance: 23.995 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 05:44:49,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 138.3 8359.5 15158 -6798.6 -6798.6 0.00036193 0.00038097 0.00048574 9289.9 2024-05-08 05:45:23,245 INFO [main.py:798]
{rank 0/128} MD step = 57500 step time: 00:00:00.407752 Performance: 23.984 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:46:17,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 140.89 8526.4 15441 -6915.1 -6915.1 0.00041907 0.00018096 0.00053336 9310.2 2024-05-08 05:46:48,725 INFO [main.py:798]
{rank 0/128} MD step = 57600 step time: 00:00:00.340657 Performance: 23.976 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 05:47:20,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 141.08 8584.7 15462 -6877.7 -6877.7 0.00045717 0.00057146 0.00064766 9328 2024-05-08 05:47:51,014 INFO [main.py:798]
{rank 0/128} MD step = 57700 step time: 00:00:00.321628 Performance: 23.982 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:48:37,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 139.21 8405.6 15257 -6851.5 -6851.5 0.00020954 0.00036193 0.00040002 9348.2 2024-05-08 05:49:09,764 INFO [main.py:798]
{rank 0/128} MD step = 57800 step time: 00:00:00.348967 Performance: 23.978 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:49:43,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 140.14 8480.5 15359 -6879 -6879 0.00041907 0.00045717 0.00020954 9350.6 2024-05-08 05:50:17,423 INFO [main.py:798]
{rank 0/128} MD step = 57900 step time: 00:00:00.324879 Performance: 23.980 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:50:47,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 140.89 8618.9 15442 -6822.7 -6822.7 0.00034288 0.00038097 0.00041907 9375.6 2024-05-08 05:51:22,519 INFO [main.py:798]
{rank 0/128} MD step = 58000 step time: 00:00:00.321396 Performance: 23.984 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:51:52,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 137.34 8207.2 15052 -6845.2 -6845.2 0.00038097 0.00051431 0.00049527 9389.4 2024-05-08 05:52:26,760 INFO [main.py:798]
{rank 0/128} MD step = 58100 step time: 00:00:00.346533 Performance: 23.989 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-08 05:53:31,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 142.57 8786.2 15625 -6839.2 -6839.2 0.00038097 0.00041907 0.00062861 9425.5 2024-05-08 05:54:10,306 INFO [main.py:798]
{rank 0/128} MD step = 58200 step time: 00:00:00.300693 Performance: 23.971 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 05:54:36,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 139.79 8396.7 15321 -6924.7 -6924.7 0.00026668 0.00043812 0.00032383 9444.1 2024-05-08 05:55:11,703 INFO [main.py:798]
{rank 0/128} MD step = 58300 step time: 00:00:00.283358 Performance: 23.977 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 05:55:51,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 139.22 8372.1 15258 -6886.2 -6886.2 0.00028573 0.00022858 0.00038097 9455.1 2024-05-08 05:56:30,146 INFO [main.py:798]
{rank 0/128} MD step = 58400 step time: 00:00:00.347700 Performance: 23.973 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 05:57:12,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 138.39 8269.3 15168 -6898.9 -6898.9 0.00030478 0.00034288 0.00060956 9467.5 2024-05-08 05:57:49,474 INFO [main.py:798]
{rank 0/128} MD step = 58500 step time: 00:00:00.367897 Performance: 23.969 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 05:58:23,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 140.14 8597.4 15359 -6762 -6762 0.00038097 0.00030478 0.00057146 9484.3 2024-05-08 05:59:15,175 INFO [main.py:798]
{rank 0/128} MD step = 58600 step time: 00:00:00.497853 Performance: 23.961 ns/day 1.002 hours/ns 1.387 steps/s 2024-05-08 05:59:52,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 138.82 8385.7 15215 -6829.6 -6829.6 0.00040955 0.00022858 0.00051431 9476 2024-05-08 06:00:32,792 INFO [main.py:798]
{rank 0/128} MD step = 58700 step time: 00:00:00.313981 Performance: 23.958 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:01:24,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 139.49 8483.1 15289 -6805.5 -6805.5 0.00040002 0.00026668 0.00068575 9497 2024-05-08 06:01:57,790 INFO [main.py:798]
{rank 0/128} MD step = 58800 step time: 00:00:00.327273 Performance: 23.951 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:02:32,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 140.68 8525.4 15419 -6893.3 -6893.3 0.00048574 0.00022858 0.00041907 9514.8 2024-05-08 06:03:14,610 INFO [main.py:798]
{rank 0/128} MD step = 58900 step time: 00:00:00.336188 Performance: 23.948 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:03:52,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 140.21 8473.2 15367 -6894.3 -6894.3 0.00022858 0.00020001 0.00043812 9556.9 2024-05-08 06:04:27,734 INFO [main.py:798]
{rank 0/128} MD step = 59000 step time: 00:00:00.254421 Performance: 23.948 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:04:58,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 139.61 8322.3 15302 -6979.4 -6979.4 0.00038097 0.00026668 0.00030478 9561.1 2024-05-08 06:05:34,756 INFO [main.py:798]
{rank 0/128} MD step = 59100 step time: 00:00:00.373451 Performance: 23.951 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:06:15,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 137.74 8275.1 15097 -6821.5 -6821.5 0.00049527 7.6195e-05 0.00038097 9581.8 2024-05-08 06:06:49,326 INFO [main.py:798]
{rank 0/128} MD step = 59200 step time: 00:00:00.317383 Performance: 23.949 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:07:27,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 141.34 8621.6 15491 -6869.3 -6869.3 0.00053336 0.00019049 0.00058099 9594.1 2024-05-08 06:08:00,018 INFO [main.py:798]
{rank 0/128} MD step = 59300 step time: 00:00:00.320008 Performance: 23.950 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:08:28,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 140.87 8572.1 15439 -6867.2 -6867.2 0.00017144 0.00049527 0.00053336 9598.3 2024-05-08 06:08:57,115 INFO [main.py:798]
{rank 0/128} MD step = 59400 step time: 00:00:00.268943 Performance: 23.959 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:09:34,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 140.96 8632.7 15450 -6817 -6817 0.00030478 0.00030478 0.00057146 9616.6 2024-05-08 06:10:15,916 INFO [main.py:798]
{rank 0/128} MD step = 59500 step time: 00:00:00.315514 Performance: 23.955 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:10:59,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 139.77 8348.3 15319 -6970.9 -6970.9 0.00041907 0.00036193 0.00028573 9635.9 2024-05-08 06:11:33,888 INFO [main.py:798]
{rank 0/128} MD step = 59600 step time: 00:00:00.311284 Performance: 23.952 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:12:05,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 140.14 8465.8 15359 -6893.3 -6893.3 0.00045717 0.00038097 0.00053336 9656 2024-05-08 06:12:34,204 INFO [main.py:798]
{rank 0/128} MD step = 59700 step time: 00:00:00.308002 Performance: 23.958 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:13:11,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 139.91 8481.4 15335 -6853.3 -6853.3 0.00039526 0.00026668 0.00047622 9674.5 2024-05-08 06:13:43,259 INFO [main.py:798]
{rank 0/128} MD step = 59800 step time: 00:00:00.358746 Performance: 23.960 ns/day 1.002 hours/ns 1.387 steps/s 2024-05-08 06:14:25,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 141.13 8592.2 15468 -6876.1 -6876.1 0.00022858 0.00028573 0.00053813 9676.8 2024-05-08 06:14:58,606 INFO [main.py:798]
{rank 0/128} MD step = 59900 step time: 00:00:00.373984 Performance: 23.958 ns/day 1.002 hours/ns 1.386 steps/s 2024-05-08 06:15:34,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 139.89 8538.9 15332 -6792.9 -6792.9 0.00038097 0.00038097 0.00053336 9695 2024-05-08 06:16:07,302 INFO [main.py:798]
{rank 0/128} MD step = 60000 step time: 00:00:00.399738 Performance: 23.960 ns/day 1.002 hours/ns 1.387 steps/s 2024-05-08 06:16:35,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 141.22 8670.9 15478 -6806.8 -6806.8 0.00041907 0.00053336 0.00064766 9718.3 2024-05-08 06:17:08,392 INFO [main.py:798]
{rank 0/128} MD step = 60100 step time: 00:00:00.426118 Performance: 23.966 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 06:17:32,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 140.64 8643.1 15415 -6771.6 -6771.6 0.00034288 0.00049527 0.00068575 9735.7 2024-05-08 06:18:06,206 INFO [main.py:798]
{rank 0/128} MD step = 60200 step time: 00:00:00.325535 Performance: 23.974 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 06:18:26,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 140.23 8496.8 15370 -6872.8 -6872.8 0.00049527 0.00038097 0.00045717 9774.3 2024-05-08 06:19:00,379 INFO [main.py:798]
{rank 0/128} MD step = 60300 step time: 00:00:00.270198 Performance: 23.984 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:19:33,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 139.36 8369.9 15274 -6904.1 -6904.1 0.00036193 0.00041907 0.00057146 9762.2 2024-05-08 06:20:05,075 INFO [main.py:798]
{rank 0/128} MD step = 60400 step time: 00:00:00.443302 Performance: 23.988 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:20:28,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 137.45 8255.7 15064 -6808.5 -6808.5 0.00027621 0.00030478 0.00041907 9800.7 2024-05-08 06:21:06,509 INFO [main.py:798]
{rank 0/128} MD step = 60500 step time: 00:00:00.439445 Performance: 23.994 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:21:44,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 140.72 8590.6 15423 -6831.9 -6831.9 0.00051431 0.00034288 0.00018096 9804.7 2024-05-08 06:22:34,736 INFO [main.py:798]
{rank 0/128} MD step = 60600 step time: 00:00:00.301185 Performance: 23.985 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:22:54,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 139.39 8482.2 15277 -6795.3 -6795.3 0.00049527 0.00038097 0.00060956 9830.7 2024-05-08 06:23:34,522 INFO [main.py:798]
{rank 0/128} MD step = 60700 step time: 00:00:00.281019 Performance: 23.991 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-08 06:24:13,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 140.3 8478.8 15377 -6898.2 -6898.2 0.00026668 0.00034288 0.00053336 9818 2024-05-08 06:24:48,347 INFO [main.py:798]
{rank 0/128} MD step = 60800 step time: 00:00:00.254239 Performance: 23.991 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-08 06:25:15,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 140.12 8547 15357 -6810.1 -6810.1 0.00053336 0.00030478 0.00045717 9836.9 2024-05-08 06:25:53,203 INFO [main.py:798]
{rank 0/128} MD step = 60900 step time: 00:00:00.317444 Performance: 23.994 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:26:26,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 139.29 8389.4 15266 -6876.6 -6876.6 0.00038097 0.00047622 0.00049527 9851 2024-05-08 06:27:03,771 INFO [main.py:798]
{rank 0/128} MD step = 61000 step time: 00:00:00.301768 Performance: 23.995 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:27:57,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 142.63 8892.7 15632 -6739.7 -6739.7 0.00043812 0.00045717 0.00036193 9888.3 2024-05-08 06:28:34,732 INFO [main.py:798]
{rank 0/128} MD step = 61100 step time: 00:00:00.460353 Performance: 23.985 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:29:12,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 139.52 8380.4 15292 -6911.5 -6911.5 0.00045717 0.00041907 0.00077147 9901.2 2024-05-08 06:29:59,279 INFO [main.py:798]
{rank 0/128} MD step = 61200 step time: 00:00:00.272036 Performance: 23.978 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:30:33,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 139.96 8383.5 15340 -6956.3 -6956.3 0.00033335 0.00032383 0.00043812 9906.6 2024-05-08 06:31:06,678 INFO [main.py:798]
{rank 0/128} MD step = 61300 step time: 00:00:00.320002 Performance: 23.981 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:31:41,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 139.14 8361.4 15250 -6888.1 -6888.1 0.00038097 0.00028573 0.00060956 9925.3 2024-05-08 06:32:17,583 INFO [main.py:798]
{rank 0/128} MD step = 61400 step time: 00:00:00.341167 Performance: 23.981 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:32:45,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 138.88 8394.9 15221 -6826.1 -6826.1 0.00048574 0.00019049 0.00062861 9978.9 2024-05-08 06:33:26,614 INFO [main.py:798]
{rank 0/128} MD step = 61500 step time: 00:00:00.278569 Performance: 23.983 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:34:08,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 139.08 8418.4 15243 -6824.4 -6824.4 0.00030478 0.00045717 0.00045717 9984.1 2024-05-08 06:34:47,931 INFO [main.py:798]
{rank 0/128} MD step = 61600 step time: 00:00:00.264153 Performance: 23.978 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:35:44,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 141.02 8583.6 15455 -6871.9 -6871.9 0.00040002 0.00034288 0.00045241 10004 2024-05-08 06:36:22,611 INFO [main.py:798]
{rank 0/128} MD step = 61700 step time: 00:00:00.348830 Performance: 23.966 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 06:36:39,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 140.32 8569.1 15379 -6810.3 -6810.3 0.00057146 0.00060956 0.00043812 10022 2024-05-08 06:37:15,562 INFO [main.py:798]
{rank 0/128} MD step = 61800 step time: 00:00:00.391362 Performance: 23.976 ns/day 1.001 hours/ns 1.388 steps/s 2024-05-08 06:37:52,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 141.11 8669.8 15466 -6796.3 -6796.3 0.00049527 0.00033335 0.0003524 10023 2024-05-08 06:38:30,839 INFO [main.py:798]
{rank 0/128} MD step = 61900 step time: 00:00:00.380567 Performance: 23.974 ns/day 1.001 hours/ns 1.387 steps/s 2024-05-08 06:38:42,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 139.67 8435 15308 -6873 -6873 0.00038097 0.00041907 0.00045717 10041 2024-05-08 06:39:12,815 INFO [main.py:798]
{rank 0/128} MD step = 62000 step time: 00:00:00.364634 Performance: 23.990 ns/day 1.000 hours/ns 1.388 steps/s 2024-05-08 06:39:23,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 141.55 8682.9 15514 -6831 -6831 0.00034288 0.00020954 0.00029525 10051 2024-05-08 06:40:01,685 INFO [main.py:798]
{rank 0/128} MD step = 62100 step time: 00:00:00.375127 Performance: 24.003 ns/day 1.000 hours/ns 1.389 steps/s 2024-05-08 06:40:18,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 139.48 8505.4 15287 -6781.3 -6781.3 0.00045717 0.00045717 0.00038097 10065 2024-05-08 06:40:55,628 INFO [main.py:798]
{rank 0/128} MD step = 62200 step time: 00:00:00.405974 Performance: 24.013 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:41:19,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 139.63 8426.7 15303 -6876.4 -6876.4 0.00055717 0.00030002 0.00053336 10070 2024-05-08 06:41:53,671 INFO [main.py:798]
{rank 0/128} MD step = 62300 step time: 00:00:00.373786 Performance: 24.020 ns/day 0.999 hours/ns 1.390 steps/s 2024-05-08 06:42:04,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 140.58 8688.9 15408 -6719.3 -6719.3 0.00034288 0.00041907 0.00053336 10074 2024-05-08 06:42:42,136 INFO [main.py:798]
{rank 0/128} MD step = 62400 step time: 00:00:00.340151 Performance: 24.033 ns/day 0.999 hours/ns 1.391 steps/s 2024-05-08 06:42:54,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 139.46 8459.7 15285 -6825.4 -6825.4 0.00034288 0.00028573 0.00030478 10066 2024-05-08 06:43:27,462 INFO [main.py:798]
{rank 0/128} MD step = 62500 step time: 00:00:00.271948 Performance: 24.047 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:43:40,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 139.59 8460.2 15300 -6839.4 -6839.4 0.00028573 0.00041907 0.00051431 10108 2024-05-08 06:44:21,020 INFO [main.py:798]
{rank 0/128} MD step = 62600 step time: 00:00:00.295965 Performance: 24.057 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:44:52,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 140.24 8520.9 15371 -6849.7 -6849.7 0.00045717 0.00032383 0.0003524 10123 2024-05-08 06:45:30,695 INFO [main.py:798]
{rank 0/128} MD step = 62700 step time: 00:00:00.337697 Performance: 24.058 ns/day 0.998 hours/ns 1.392 steps/s 2024-05-08 06:45:41,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 138.69 8282.9 15200 -6917.3 -6917.3 0.00041907 0.00049527 0.00049527 10145 2024-05-08 06:46:18,281 INFO [main.py:798]
{rank 0/128} MD step = 62800 step time: 00:00:00.295477 Performance: 24.071 ns/day 0.997 hours/ns 1.393 steps/s 2024-05-08 06:46:39,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 138.6 8329.6 15191 -6861.1 -6861.1 0.00030478 0.00045717 0.00043812 10154 2024-05-08 06:47:11,012 INFO [main.py:798]
{rank 0/128} MD step = 62900 step time: 00:00:00.399771 Performance: 24.081 ns/day 0.997 hours/ns 1.394 steps/s 2024-05-08 06:47:29,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 139.63 8484.6 15304 -6819.5 -6819.5 0.00026668 0.00034288 0.00033335 10168 2024-05-08 06:48:03,112 INFO [main.py:798]
{rank 0/128} MD step = 63000 step time: 00:00:00.391627 Performance: 24.091 ns/day 0.996 hours/ns 1.394 steps/s 2024-05-08 06:48:17,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 139.76 8436.3 15318 -6881.8 -6881.8 0.00051431 0.00026668 0.00034288 10169 2024-05-08 06:48:51,078 INFO [main.py:798]
{rank 0/128} MD step = 63100 step time: 00:00:00.342759 Performance: 24.104 ns/day 0.996 hours/ns 1.395 steps/s 2024-05-08 06:49:03,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 141.62 8734.1 15521 -6787.2 -6787.2 0.00024763 0.00045717 0.00050479 10214 2024-05-08 06:49:40,458 INFO [main.py:798]
{rank 0/128} MD step = 63200 step time: 00:00:00.345863 Performance: 24.116 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 06:49:52,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 140.19 8521.8 15365 -6843.1 -6843.1 0.00055241 0.00030478 0.00045717 10213 2024-05-08 06:50:28,809 INFO [main.py:798]
{rank 0/128} MD step = 63300 step time: 00:00:00.334084 Performance: 24.128 ns/day 0.995 hours/ns 1.396 steps/s 2024-05-08 06:50:38,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 141.09 8589.9 15464 -6874.1 -6874.1 0.00024763 0.00041907 0.00072385 10265 2024-05-08 06:51:17,805 INFO [main.py:798]
{rank 0/128} MD step = 63400 step time: 00:00:00.379775 Performance: 24.140 ns/day 0.994 hours/ns 1.397 steps/s 2024-05-08 06:51:28,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 139.84 8567.2 15327 -6759.4 -6759.4 0.00030478 0.00030478 0.00045717 10243 2024-05-08 06:52:01,168 INFO [main.py:798]
{rank 0/128} MD step = 63500 step time: 00:00:00.306320 Performance: 24.155 ns/day 0.994 hours/ns 1.398 steps/s 2024-05-08 06:52:13,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 140.45 8573.2 15393 -6819.8 -6819.8 0.00049527 0.00045717 0.00064766 10245 2024-05-08 06:52:51,397 INFO [main.py:798]
{rank 0/128} MD step = 63600 step time: 00:00:00.341182 Performance: 24.167 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 06:53:04,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 139.86 8528.9 15329 -6800 -6800 0.00038097 0.00030478 0.00038097 10279 2024-05-08 06:53:41,690 INFO [main.py:798]
{rank 0/128} MD step = 63700 step time: 00:00:00.317590 Performance: 24.178 ns/day 0.993 hours/ns 1.399 steps/s 2024-05-08 06:54:01,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 138.77 8391 15209 -6818.2 -6818.2 0.00045717 0.00047622 0.00047622 10294 2024-05-08 06:54:40,683 INFO [main.py:798]
{rank 0/128} MD step = 63800 step time: 00:00:00.328233 Performance: 24.184 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-08 06:54:54,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 139.52 8461.3 15292 -6830.4 -6830.4 0.00054289 0.00030478 0.00061908 10323 2024-05-08 06:55:29,467 INFO [main.py:798]
{rank 0/128} MD step = 63900 step time: 00:00:00.363532 Performance: 24.196 ns/day 0.992 hours/ns 1.400 steps/s 2024-05-08 06:55:43,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 139.55 8484.2 15295 -6811 -6811 0.00053336 0.00045717 0.00030478 10328 2024-05-08 06:56:17,792 INFO [main.py:798]
{rank 0/128} MD step = 64000 step time: 00:00:00.296520 Performance: 24.209 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-08 06:56:49,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 141.08 8612.3 15462 -6850 -6850 0.00038097 0.00034288 0.00051431 10360 2024-05-08 06:57:27,387 INFO [main.py:798]
{rank 0/128} MD step = 64100 step time: 00:00:00.382371 Performance: 24.210 ns/day 0.991 hours/ns 1.401 steps/s 2024-05-08 06:57:41,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 139.73 8422.4 15315 -6892.2 -6892.2 0.00041907 0.00045717 0.00034288 10348 2024-05-08 06:58:19,316 INFO [main.py:798]
{rank 0/128} MD step = 64200 step time: 00:00:00.373958 Performance: 24.220 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 06:58:36,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 138.88 8312.5 15221 -6908.4 -6908.4 0.00045717 0.00034288 0.00045717 10386 2024-05-08 06:59:14,711 INFO [main.py:798]
{rank 0/128} MD step = 64300 step time: 00:00:00.305081 Performance: 24.228 ns/day 0.991 hours/ns 1.402 steps/s 2024-05-08 06:59:46,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 141.68 8725.7 15528 -6802.8 -6802.8 0.00016191 0.00054289 0.00045717 10406 2024-05-08 07:00:16,355 INFO [main.py:798]
{rank 0/128} MD step = 64400 step time: 00:00:00.278926 Performance: 24.233 ns/day 0.990 hours/ns 1.402 steps/s 2024-05-08 07:00:35,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 139.12 8395 15248 -6852.7 -6852.7 0.00034288 0.00030478 0.00036193 10418 2024-05-08 07:01:13,411 INFO [main.py:798]
{rank 0/128} MD step = 64500 step time: 00:00:00.336651 Performance: 24.241 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 07:01:29,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 140.84 8587.9 15436 -6848.4 -6848.4 0.00041907 0.00057146 0.00045717 10447 2024-05-08 07:02:04,259 INFO [main.py:798]
{rank 0/128} MD step = 64600 step time: 00:00:00.401855 Performance: 24.252 ns/day 0.990 hours/ns 1.403 steps/s 2024-05-08 07:02:13,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 139.57 8490.8 15297 -6805.9 -6805.9 0.00049527 0.00038097 0.00038097 10435 2024-05-08 07:02:52,029 INFO [main.py:798]
{rank 0/128} MD step = 64700 step time: 00:00:00.370164 Performance: 24.264 ns/day 0.989 hours/ns 1.404 steps/s 2024-05-08 07:03:10,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 138.28 8308.5 15156 -6847.3 -6847.3 0.00045717 0.00040002 0.00047622 10469 2024-05-08 07:03:45,029 INFO [main.py:798]
{rank 0/128} MD step = 64800 step time: 00:00:00.277307 Performance: 24.274 ns/day 0.989 hours/ns 1.405 steps/s 2024-05-08 07:04:11,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 140.06 8483 15350 -6867.2 -6867.2 0.00030478 0.00045717 0.00040002 10472 2024-05-08 07:04:44,238 INFO [main.py:798]
{rank 0/128} MD step = 64900 step time: 00:00:00.265461 Performance: 24.280 ns/day 0.988 hours/ns 1.405 steps/s 2024-05-08 07:05:04,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 143.05 8814.6 15679 -6864 -6864 0.00038097 0.00044764 0.00034288 10510 2024-05-08 07:05:40,968 INFO [main.py:798]
{rank 0/128} MD step = 65000 step time: 00:00:00.376386 Performance: 24.288 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-08 07:05:55,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 140.8 8573.3 15432 -6858.6 -6858.6 0.00038097 0.00030478 0.00053336 10493 2024-05-08 07:06:31,980 INFO [main.py:798]
{rank 0/128} MD step = 65100 step time: 00:00:00.360947 Performance: 24.298 ns/day 0.988 hours/ns 1.406 steps/s 2024-05-08 07:06:44,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 140.59 8542 15408 -6866.4 -6866.4 0.00038097 0.00030478 0.00033811 10527 2024-05-08 07:07:21,172 INFO [main.py:798]
{rank 0/128} MD step = 65200 step time: 00:00:00.328059 Performance: 24.310 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-08 07:07:37,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 141.32 8671.9 15489 -6816.9 -6816.9 0.00015239 0.00024763 0.00047622 10531 2024-05-08 07:08:15,435 INFO [main.py:798]
{rank 0/128} MD step = 65300 step time: 00:00:00.394994 Performance: 24.318 ns/day 0.987 hours/ns 1.407 steps/s 2024-05-08 07:08:31,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 141.5 8660.4 15508 -6847.8 -6847.8 0.00047622 0.00058099 0.00047622 10550 2024-05-08 07:09:05,625 INFO [main.py:798]
{rank 0/128} MD step = 65400 step time: 00:00:00.403264 Performance: 24.329 ns/day 0.986 hours/ns 1.408 steps/s 2024-05-08 07:09:20,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 138.76 8339.1 15209 -6869.4 -6869.4 0.00030478 0.00032383 0.00036193 10568 2024-05-08 07:09:58,124 INFO [main.py:798]
{rank 0/128} MD step = 65500 step time: 00:00:00.443906 Performance: 24.339 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-08 07:10:12,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 138.09 8198.5 15135 -6936.2 -6936.2 0.00032383 0.00055241 0.00043812 10587 2024-05-08 07:10:50,565 INFO [main.py:798]
{rank 0/128} MD step = 65600 step time: 00:00:00.367998 Performance: 24.349 ns/day 0.986 hours/ns 1.409 steps/s 2024-05-08 07:11:04,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 142.2 8746.4 15585 -6838.4 -6838.4 0.00059051 0.0003905 0.00051431 10622 2024-05-08 07:11:39,639 INFO [main.py:798]
{rank 0/128} MD step = 65700 step time: 00:00:00.406695 Performance: 24.360 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-08 07:11:56,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 138.43 8285.1 15172 -6886.9 -6886.9 0.00032383 0.00053336 0.00053336 10632 2024-05-08 07:12:33,154 INFO [main.py:798]
{rank 0/128} MD step = 65800 step time: 00:00:00.418313 Performance: 24.369 ns/day 0.985 hours/ns 1.410 steps/s 2024-05-08 07:12:48,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 139.93 8405.4 15337 -6931.6 -6931.6 0.00034288 0.00038097 0.00060956 10643 2024-05-08 07:13:21,987 INFO [main.py:798]
{rank 0/128} MD step = 65900 step time: 00:00:00.355751 Performance: 24.381 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:13:41,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 136.96 8157 15011 -6854.4 -6854.4 0.00034288 0.00030478 0.00051431 10668 2024-05-08 07:14:16,975 INFO [main.py:798]
{rank 0/128} MD step = 66000 step time: 00:00:00.448277 Performance: 24.389 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:14:39,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 140.69 8581.7 15420 -6838.3 -6838.3 0.00034288 0.00036193 0.00053336 10662 2024-05-08 07:15:14,753 INFO [main.py:798]
{rank 0/128} MD step = 66100 step time: 00:00:00.426320 Performance: 24.396 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-08 07:16:19,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 142.5 8784.4 15618 -6833.6 -6833.6 0.00041907 0.00040955 0.00052384 10687 2024-05-08 07:16:57,140 INFO [main.py:798]
{rank 0/128} MD step = 66200 step time: 00:00:00.349320 Performance: 24.379 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:17:14,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 138.52 8277 15182 -6904.9 -6904.9 0.00033335 0.00044764 0.00051908 10690 2024-05-08 07:17:48,674 INFO [main.py:798]
{rank 0/128} MD step = 66300 step time: 00:00:00.280037 Performance: 24.390 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:18:17,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 140.9 8520.7 15443 -6922.3 -6922.3 0.00060956 0.00021906 0.00045717 10706 2024-05-08 07:18:52,514 INFO [main.py:798]
{rank 0/128} MD step = 66400 step time: 00:00:00.431979 Performance: 24.393 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-08 07:19:32,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 139.64 8405.3 15305 -6899.6 -6899.6 0.00036193 0.00030478 0.00049527 10722 2024-05-08 07:20:08,083 INFO [main.py:798]
{rank 0/128} MD step = 66500 step time: 00:00:00.363956 Performance: 24.391 ns/day 0.984 hours/ns 1.411 steps/s 2024-05-08 07:20:27,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 141.59 8597.8 15519 -6921.2 -6921.2 0.00038097 0.00038097 0.00047622 10713 2024-05-08 07:21:05,098 INFO [main.py:798]
{rank 0/128} MD step = 66600 step time: 00:00:00.339850 Performance: 24.398 ns/day 0.984 hours/ns 1.412 steps/s 2024-05-08 07:21:27,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 139.46 8441.2 15285 -6843.6 -6843.6 0.00050479 0.00041907 0.00045717 10750 2024-05-08 07:22:04,560 INFO [main.py:798]
{rank 0/128} MD step = 66700 step time: 00:00:00.334230 Performance: 24.404 ns/day 0.983 hours/ns 1.412 steps/s 2024-05-08 07:22:25,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 138.99 8344.7 15233 -6888.3 -6888.3 0.00034288 0.00032383 0.00027621 10754 2024-05-08 07:23:02,886 INFO [main.py:798]
{rank 0/128} MD step = 66800 step time: 00:00:00.321639 Performance: 24.410 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 07:23:19,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 142.35 8734.7 15602 -6866.8 -6866.8 0.0004286 0.00032383 0.00049527 10770 2024-05-08 07:24:00,507 INFO [main.py:798]
{rank 0/128} MD step = 66900 step time: 00:00:00.310794 Performance: 24.417 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 07:24:20,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 140.38 8512.7 15386 -6873.4 -6873.4 0.00030478 0.00034288 0.00059051 10802 2024-05-08 07:24:57,638 INFO [main.py:798]
{rank 0/128} MD step = 67000 step time: 00:00:00.293975 Performance: 24.424 ns/day 0.983 hours/ns 1.413 steps/s 2024-05-08 07:25:14,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 139.67 8481.3 15308 -6827.2 -6827.2 0.00026668 0.00028573 0.00051431 10808 2024-05-08 07:25:51,047 INFO [main.py:798]
{rank 0/128} MD step = 67100 step time: 00:00:00.269124 Performance: 24.433 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 07:26:26,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 140.08 8500.5 15353 -6852.8 -6852.8 0.00053336 0.00040002 0.00045717 10838 2024-05-08 07:27:00,000 INFO [main.py:798]
{rank 0/128} MD step = 67200 step time: 00:00:00.280795 Performance: 24.434 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 07:27:17,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 141.51 8670.2 15510 -6839.5 -6839.5 0.00034288 0.00040002 0.00040002 10848 2024-05-08 07:27:55,415 INFO [main.py:798]
{rank 0/128} MD step = 67300 step time: 00:00:00.384252 Performance: 24.442 ns/day 0.982 hours/ns 1.414 steps/s 2024-05-08 07:28:11,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 140.73 8528.8 15424 -6895 -6895 0.00034288 0.00041907 0.00049527 10849 2024-05-08 07:28:48,290 INFO [main.py:798]
{rank 0/128} MD step = 67400 step time: 00:00:00.317892 Performance: 24.451 ns/day 0.982 hours/ns 1.415 steps/s 2024-05-08 07:29:08,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 139.49 8308.8 15288 -6979.1 -6979.1 0.00022858 0.00045717 0.00041907 10853 2024-05-08 07:29:47,971 INFO [main.py:798]
{rank 0/128} MD step = 67500 step time: 00:00:00.356076 Performance: 24.456 ns/day 0.981 hours/ns 1.415 steps/s 2024-05-08 07:30:07,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 139.22 8443.9 15259 -6815.2 -6815.2 0.00056194 0.00034288 0.00080005 10883 2024-05-08 07:30:44,645 INFO [main.py:798]
{rank 0/128} MD step = 67600 step time: 00:00:00.323768 Performance: 24.464 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-08 07:31:02,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 140.31 8548 15379 -6830.6 -6830.6 0.00049527 0.00043812 0.00024763 10907 2024-05-08 07:31:32,223 INFO [main.py:798]
{rank 0/128} MD step = 67700 step time: 00:00:00.303454 Performance: 24.475 ns/day 0.981 hours/ns 1.416 steps/s 2024-05-08 07:31:49,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 140.34 8517.6 15382 -6864.3 -6864.3 0.00041907 0.00057146 0.00045717 10917 2024-05-08 07:32:27,346 INFO [main.py:798]
{rank 0/128} MD step = 67800 step time: 00:00:00.326802 Performance: 24.483 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-08 07:32:43,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 139.42 8412.9 15281 -6867.9 -6867.9 0.00043812 0.00057146 0.00041907 10925 2024-05-08 07:33:21,837 INFO [main.py:798]
{rank 0/128} MD step = 67900 step time: 00:00:00.328662 Performance: 24.492 ns/day 0.980 hours/ns 1.417 steps/s 2024-05-08 07:33:45,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 139.44 8378.6 15283 -6904 -6904 0.00034288 0.00049527 0.00057146 10919 2024-05-08 07:34:25,291 INFO [main.py:798]
{rank 0/128} MD step = 68000 step time: 00:00:00.350595 Performance: 24.495 ns/day 0.980 hours/ns 1.418 steps/s 2024-05-08 07:34:40,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 140.15 8605.8 15361 -6755.1 -6755.1 0.00040002 0.00028573 0.0007048 10962 2024-05-08 07:35:18,336 INFO [main.py:798]
{rank 0/128} MD step = 68100 step time: 00:00:00.361419 Performance: 24.504 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-08 07:35:35,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 142.1 8669.4 15575 -6905.5 -6905.5 0.00034288 0.00060956 0.00049527 10951 2024-05-08 07:36:11,159 INFO [main.py:798]
{rank 0/128} MD step = 68200 step time: 00:00:00.375786 Performance: 24.513 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 07:36:58,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 140.78 8719.4 15430 -6710.8 -6710.8 0.00038097 0.00038097 0.00044764 11014 2024-05-08 07:37:32,809 INFO [main.py:798]
{rank 0/128} MD step = 68300 step time: 00:00:00.445281 Performance: 24.507 ns/day 0.979 hours/ns 1.418 steps/s 2024-05-08 07:37:49,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 139.37 8431.9 15276 -6843.8 -6843.8 0.00053336 0.00022858 0.0006667 11022 2024-05-08 07:38:24,421 INFO [main.py:798]
{rank 0/128} MD step = 68400 step time: 00:00:00.431502 Performance: 24.517 ns/day 0.979 hours/ns 1.419 steps/s 2024-05-08 07:38:39,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 143.16 8824.9 15690 -6865.3 -6865.3 0.00053336 0.00041907 0.00034288 11041 2024-05-08 07:39:12,592 INFO [main.py:798]
{rank 0/128} MD step = 68500 step time: 00:00:00.340207 Performance: 24.528 ns/day 0.978 hours/ns 1.419 steps/s 2024-05-08 07:39:24,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 140.27 8465.2 15373 -6908.1 -6908.1 0.00034288 0.00045717 0.00038097 11049 2024-05-08 07:40:01,664 INFO [main.py:798]
{rank 0/128} MD step = 68600 step time: 00:00:00.308409 Performance: 24.539 ns/day 0.978 hours/ns 1.420 steps/s 2024-05-08 07:40:12,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 141.26 8644.5 15483 -6838.2 -6838.2 0.00049527 0.00026668 0.00051431 11077 2024-05-08 07:40:46,613 INFO [main.py:798]
{rank 0/128} MD step = 68700 step time: 00:00:00.445620 Performance: 24.552 ns/day 0.978 hours/ns 1.421 steps/s 2024-05-08 07:40:58,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 139.84 8506.5 15326 -6819.7 -6819.7 0.00045717 0.00041907 0.00040955 11085 2024-05-08 07:41:34,644 INFO [main.py:798]
{rank 0/128} MD step = 68800 step time: 00:00:00.401914 Performance: 24.563 ns/day 0.977 hours/ns 1.421 steps/s 2024-05-08 07:41:50,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 140.02 8582.2 15346 -6764.3 -6764.3 0.00030478 0.00044288 0.00053336 11095 2024-05-08 07:42:28,044 INFO [main.py:798]
{rank 0/128} MD step = 68900 step time: 00:00:00.493475 Performance: 24.572 ns/day 0.977 hours/ns 1.422 steps/s 2024-05-08 07:42:36,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 138.98 8378.6 15232 -6853.9 -6853.9 0.00041907 0.00049527 0.00030478 11107 2024-05-08 07:43:14,539 INFO [main.py:798]
{rank 0/128} MD step = 69000 step time: 00:00:00.337532 Performance: 24.584 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-08 07:43:24,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 139.34 8382.7 15272 -6889.4 -6889.4 0.00045717 0.00049527 0.00045717 11115 2024-05-08 07:44:01,562 INFO [main.py:798]
{rank 0/128} MD step = 69100 step time: 00:00:00.428556 Performance: 24.596 ns/day 0.976 hours/ns 1.423 steps/s 2024-05-08 07:44:13,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 138.75 8348.2 15207 -6859 -6859 0.00041907 0.00030478 0.00047622 11139 2024-05-08 07:44:45,234 INFO [main.py:798]
{rank 0/128} MD step = 69200 step time: 00:00:00.317259 Performance: 24.609 ns/day 0.975 hours/ns 1.424 steps/s 2024-05-08 07:44:55,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 140.2 8413.3 15366 -6952.9 -6952.9 0.00028573 0.00030478 0.00051431 11157 2024-05-08 07:45:31,821 INFO [main.py:798]
{rank 0/128} MD step = 69300 step time: 00:00:00.434021 Performance: 24.621 ns/day 0.975 hours/ns 1.425 steps/s 2024-05-08 07:45:44,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 140.92 8620.8 15445 -6823.8 -6823.8 0.00038097 0.00024763 0.00051431 11183 2024-05-08 07:46:20,544 INFO [main.py:798]
{rank 0/128} MD step = 69400 step time: 00:00:00.393924 Performance: 24.632 ns/day 0.974 hours/ns 1.425 steps/s 2024-05-08 07:46:34,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 138.27 8252.2 15155 -6902.3 -6902.3 0.00029525 0.00022858 0.00041907 11191 2024-05-08 07:47:09,595 INFO [main.py:798]
{rank 0/128} MD step = 69500 step time: 00:00:00.389911 Performance: 24.643 ns/day 0.974 hours/ns 1.426 steps/s 2024-05-08 07:47:22,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 138.12 8260.6 15138 -6877.7 -6877.7 0.00032383 0.00045717 0.00043812 11201 2024-05-08 07:47:58,485 INFO [main.py:798]
{rank 0/128} MD step = 69600 step time: 00:00:00.365278 Performance: 24.654 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-08 07:48:10,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 139.38 8389.5 15276 -6886.2 -6886.2 0.00036193 0.00048574 0.00032383 11218 2024-05-08 07:48:46,109 INFO [main.py:798]
{rank 0/128} MD step = 69700 step time: 00:00:00.277868 Performance: 24.665 ns/day 0.973 hours/ns 1.427 steps/s 2024-05-08 07:49:02,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 138.89 8393 15222 -6829.4 -6829.4 0.00038097 0.00040002 0.00034288 11242 2024-05-08 07:49:36,744 INFO [main.py:798]
{rank 0/128} MD step = 69800 step time: 00:00:00.383274 Performance: 24.675 ns/day 0.973 hours/ns 1.428 steps/s 2024-05-08 07:49:48,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 140.31 8573.1 15378 -6805.1 -6805.1 0.00043812 0.00036193 0.00053336 11242 2024-05-08 07:50:25,158 INFO [main.py:798]
{rank 0/128} MD step = 69900 step time: 00:00:00.414374 Performance: 24.686 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-08 07:50:39,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 140.33 8527.8 15380 -6852.1 -6852.1 0.00030478 0.00032383 0.00030478 11268 2024-05-08 07:51:16,707 INFO [main.py:798]
{rank 0/128} MD step = 70000 step time: 00:00:00.434531 Performance: 24.695 ns/day 0.972 hours/ns 1.429 steps/s 2024-05-08 07:51:28,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 142.75 8830.7 15646 -6815 -6815 0.00032383 0.00034288 0.00049527 11299 2024-05-08 07:52:03,023 INFO [main.py:798]
{rank 0/128} MD step = 70100 step time: 00:00:00.291987 Performance: 24.707 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-08 07:52:19,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 136.82 8101.2 14996 -6894.8 -6894.8 0.00030478 0.00038097 0.00041907 11303 2024-05-08 07:52:59,064 INFO [main.py:798]
{rank 0/128} MD step = 70200 step time: 00:00:00.390566 Performance: 24.714 ns/day 0.971 hours/ns 1.430 steps/s 2024-05-08 07:53:12,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 139.97 8542.1 15341 -6799.2 -6799.2 0.00019049 0.00051431 0.00044288 11304 2024-05-08 07:53:49,415 INFO [main.py:798]
{rank 0/128} MD step = 70300 step time: 00:00:00.376015 Performance: 24.724 ns/day 0.971 hours/ns 1.431 steps/s 2024-05-08 07:54:01,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 141.83 8721.7 15545 -6823.4 -6823.4 0.00043812 0.00041907 0.00043812 11344 2024-05-08 07:54:36,717 INFO [main.py:798]
{rank 0/128} MD step = 70400 step time: 00:00:00.411437 Performance: 24.735 ns/day 0.970 hours/ns 1.431 steps/s 2024-05-08 07:54:47,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 140.36 8564.8 15384 -6819.2 -6819.2 0.00030478 0.00044764 0.00038097 11357 2024-05-08 07:55:20,301 INFO [main.py:798]
{rank 0/128} MD step = 70500 step time: 00:00:00.278195 Performance: 24.748 ns/day 0.970 hours/ns 1.432 steps/s 2024-05-08 07:55:35,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 138.56 8380.8 15186 -6805.6 -6805.6 0.00022858 0.00030478 0.00060956 11377 2024-05-08 07:56:11,293 INFO [main.py:798]
{rank 0/128} MD step = 70600 step time: 00:00:00.385053 Performance: 24.758 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 07:56:23,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 137.29 8264.6 15047 -6782.1 -6782.1 0.00034288 0.00050003 0.00068575 11400 2024-05-08 07:57:00,200 INFO [main.py:798]
{rank 0/128} MD step = 70700 step time: 00:00:00.357000 Performance: 24.768 ns/day 0.969 hours/ns 1.433 steps/s 2024-05-08 07:57:16,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 141.93 8698.8 15556 -6857 -6857 0.00050479 0.00037145 0.00053336 11400 2024-05-08 07:57:53,797 INFO [main.py:798]
{rank 0/128} MD step = 70800 step time: 00:00:00.472510 Performance: 24.776 ns/day 0.969 hours/ns 1.434 steps/s 2024-05-08 07:58:05,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 140.46 8541.3 15395 -6853.8 -6853.8 0.00045717 0.00044764 0.00049527 11403 2024-05-08 07:58:40,832 INFO [main.py:798]
{rank 0/128} MD step = 70900 step time: 00:00:00.406056 Performance: 24.788 ns/day 0.968 hours/ns 1.434 steps/s 2024-05-08 07:58:52,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 139.02 8407.2 15236 -6829.2 -6829.2 0.00022858 0.00041907 0.00045717 11465 2024-05-08 07:59:27,798 INFO [main.py:798]
{rank 0/128} MD step = 71000 step time: 00:00:00.340267 Performance: 24.799 ns/day 0.968 hours/ns 1.435 steps/s 2024-05-08 07:59:37,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 137.54 8153.8 15074 -6920.4 -6920.4 0.00041907 0.0003524 0.00059051 11457 2024-05-08 08:00:12,804 INFO [main.py:798]
{rank 0/128} MD step = 71100 step time: 00:00:00.447415 Performance: 24.811 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-08 08:00:25,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 140.55 8574.9 15404 -6829.6 -6829.6 0.00053336 0.00045717 0.00047622 11477 2024-05-08 08:01:01,515 INFO [main.py:798]
{rank 0/128} MD step = 71200 step time: 00:00:00.416412 Performance: 24.822 ns/day 0.967 hours/ns 1.436 steps/s 2024-05-08 08:01:13,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 140.97 8522 15450 -6928.3 -6928.3 0.0003524 0.00049527 0.00049527 11480 2024-05-08 08:01:50,473 INFO [main.py:798]
{rank 0/128} MD step = 71300 step time: 00:00:00.449664 Performance: 24.832 ns/day 0.966 hours/ns 1.437 steps/s 2024-05-08 08:02:03,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 140.07 8503.7 15352 -6847.9 -6847.9 0.00030478 0.00022858 0.00055717 11497 2024-05-08 08:02:40,173 INFO [main.py:798]
{rank 0/128} MD step = 71400 step time: 00:00:00.381978 Performance: 24.842 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-08 08:02:52,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 138.41 8322.4 15169 -6847 -6847 0.00017144 0.00045717 0.00041907 11496 2024-05-08 08:03:27,897 INFO [main.py:798]
{rank 0/128} MD step = 71500 step time: 00:00:00.343239 Performance: 24.853 ns/day 0.966 hours/ns 1.438 steps/s 2024-05-08 08:03:38,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 141.33 8660.3 15490 -6829.8 -6829.8 0.00022858 0.00023811 0.00043812 11499 2024-05-08 08:04:11,707 INFO [main.py:798]
{rank 0/128} MD step = 71600 step time: 00:00:00.337623 Performance: 24.866 ns/day 0.965 hours/ns 1.439 steps/s 2024-05-08 08:04:26,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 140.07 8466.7 15352 -6885.7 -6885.7 0.00019049 0.00045717 0.00033335 11528 2024-05-08 08:05:03,088 INFO [main.py:798]
{rank 0/128} MD step = 71700 step time: 00:00:00.326865 Performance: 24.875 ns/day 0.965 hours/ns 1.440 steps/s 2024-05-08 08:05:14,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 139.4 8476.9 15279 -6802 -6802 0.00044764 0.00030478 0.00054289 11558 2024-05-08 08:05:52,681 INFO [main.py:798]
{rank 0/128} MD step = 71800 step time: 00:00:00.368714 Performance: 24.885 ns/day 0.964 hours/ns 1.440 steps/s 2024-05-08 08:06:05,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 138.58 8387 15189 -6802 -6802 0.00010477 0.00034288 0.0003524 11583 2024-05-08 08:06:43,023 INFO [main.py:798]
{rank 0/128} MD step = 71900 step time: 00:00:00.421814 Performance: 24.894 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-08 08:06:51,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 139.89 8495.5 15332 -6836.6 -6836.6 0.00040002 0.00053336 0.00038097 11589 2024-05-08 08:07:30,888 INFO [main.py:798]
{rank 0/128} MD step = 72000 step time: 00:00:00.334444 Performance: 24.905 ns/day 0.964 hours/ns 1.441 steps/s 2024-05-08 08:07:52,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 139.98 8418.3 15342 -6923.8 -6923.8 0.00045717 0.00022858 0.00053336 11598 2024-05-08 08:08:27,478 INFO [main.py:798]
{rank 0/128} MD step = 72100 step time: 00:00:00.391067 Performance: 24.912 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-08 08:08:38,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 139.06 8423 15241 -6817.8 -6817.8 0.00049527 0.0003143 0.00047622 11615 2024-05-08 08:09:14,779 INFO [main.py:798]
{rank 0/128} MD step = 72200 step time: 00:00:00.415366 Performance: 24.923 ns/day 0.963 hours/ns 1.442 steps/s 2024-05-08 08:09:26,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 138.92 8404 15225 -6821.4 -6821.4 0.00053336 0.00043812 0.00049527 11660 2024-05-08 08:09:59,436 INFO [main.py:798]
{rank 0/128} MD step = 72300 step time: 00:00:00.328681 Performance: 24.935 ns/day 0.963 hours/ns 1.443 steps/s 2024-05-08 08:10:14,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 138.79 8303 15212 -6908.6 -6908.6 0.00034288 0.00034288 0.00055241 11633 2024-05-08 08:10:54,509 INFO [main.py:798]
{rank 0/128} MD step = 72400 step time: 00:00:00.279480 Performance: 24.942 ns/day 0.962 hours/ns 1.443 steps/s 2024-05-08 08:11:05,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 141.12 8555.1 15467 -6911.6 -6911.6 0.00032383 0.00038097 0.00060956 11668 2024-05-08 08:11:47,553 INFO [main.py:798]
{rank 0/128} MD step = 72500 step time: 00:00:00.335917 Performance: 24.950 ns/day 0.962 hours/ns 1.444 steps/s 2024-05-08 08:11:58,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 140.06 8425.3 15351 -6925.2 -6925.2 0.00041907 0.00028573 0.00057146 11710 2024-05-08 08:12:31,968 INFO [main.py:798]
{rank 0/128} MD step = 72600 step time: 00:00:00.343269 Performance: 24.962 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 08:12:43,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 139.87 8518.2 15330 -6811.4 -6811.4 0.00038097 0.00022858 0.00043812 11706 2024-05-08 08:13:18,718 INFO [main.py:798]
{rank 0/128} MD step = 72700 step time: 00:00:00.393151 Performance: 24.973 ns/day 0.961 hours/ns 1.445 steps/s 2024-05-08 08:13:35,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 138.35 8284.5 15163 -6878.7 -6878.7 0.00030478 0.00045717 0.00059051 11723 2024-05-08 08:14:09,705 INFO [main.py:798]
{rank 0/128} MD step = 72800 step time: 00:00:00.332217 Performance: 24.982 ns/day 0.961 hours/ns 1.446 steps/s 2024-05-08 08:14:21,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 138.27 8276.1 15154 -6878.1 -6878.1 0.00038097 0.00032383 0.00045717 11752 2024-05-08 08:14:57,912 INFO [main.py:798]
{rank 0/128} MD step = 72900 step time: 00:00:00.332410 Performance: 24.993 ns/day 0.960 hours/ns 1.446 steps/s 2024-05-08 08:15:13,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 139.32 8422.6 15269 -6846.5 -6846.5 0.00043812 0.00034288 0.00053336 11756 2024-05-08 08:15:52,073 INFO [main.py:798]
{rank 0/128} MD step = 73000 step time: 00:00:00.396021 Performance: 25.000 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-08 08:16:04,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 137.3 8202.2 15048 -6845.7 -6845.7 0.0004905 0.00026668 0.00057146 11766 2024-05-08 08:16:40,682 INFO [main.py:798]
{rank 0/128} MD step = 73100 step time: 00:00:00.385806 Performance: 25.010 ns/day 0.960 hours/ns 1.447 steps/s 2024-05-08 08:16:57,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 139.91 8499.8 15334 -6834.6 -6834.6 0.00041907 0.00044288 0.00053336 11799 2024-05-08 08:17:32,713 INFO [main.py:798]
{rank 0/128} MD step = 73200 step time: 00:00:00.430422 Performance: 25.019 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 08:17:44,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 138.8 8336 15212 -6876.2 -6876.2 0.00045717 0.00034288 0.00045717 11791 2024-05-08 08:18:20,634 INFO [main.py:798]
{rank 0/128} MD step = 73300 step time: 00:00:00.441440 Performance: 25.029 ns/day 0.959 hours/ns 1.448 steps/s 2024-05-08 08:18:31,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 140.2 8526.2 15366 -6839.6 -6839.6 0.00050479 0.00068575 0.00045717 11830 2024-05-08 08:19:08,455 INFO [main.py:798]
{rank 0/128} MD step = 73400 step time: 00:00:00.401832 Performance: 25.040 ns/day 0.958 hours/ns 1.449 steps/s 2024-05-08 08:19:19,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 138.99 8391.5 15234 -6842.3 -6842.3 0.00049527 0.00057146 0.00063813 11828 2024-05-08 08:19:56,329 INFO [main.py:798]
{rank 0/128} MD step = 73500 step time: 00:00:00.394024 Performance: 25.050 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 08:20:06,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 137.59 8284.9 15080 -6795 -6795 0.00019049 0.00022858 0.00052384 11878 2024-05-08 08:20:45,375 INFO [main.py:798]
{rank 0/128} MD step = 73600 step time: 00:00:00.320813 Performance: 25.060 ns/day 0.958 hours/ns 1.450 steps/s 2024-05-08 08:20:56,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 137.74 8200.9 15096 -6895.2 -6895.2 0.00026668 0.00034288 0.00038097 11897 2024-05-08 08:21:34,116 INFO [main.py:798]
{rank 0/128} MD step = 73700 step time: 00:00:00.343614 Performance: 25.070 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 08:21:46,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 138.57 8378.4 15188 -6809.4 -6809.4 0.0003143 0.00026668 0.00038097 11903 2024-05-08 08:22:20,449 INFO [main.py:798]
{rank 0/128} MD step = 73800 step time: 00:00:00.356347 Performance: 25.081 ns/day 0.957 hours/ns 1.451 steps/s 2024-05-08 08:22:38,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 139.34 8404.1 15272 -6867.5 -6867.5 0.00037145 0.00018096 0.00033335 11934 2024-05-08 08:23:15,368 INFO [main.py:798]
{rank 0/128} MD step = 73900 step time: 00:00:00.501968 Performance: 25.088 ns/day 0.957 hours/ns 1.452 steps/s 2024-05-08 08:23:26,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 139.21 8378.1 15258 -6879.6 -6879.6 0.00043812 0.00041907 0.00030478 11928 2024-05-08 08:24:03,286 INFO [main.py:798]
{rank 0/128} MD step = 74000 step time: 00:00:00.370304 Performance: 25.098 ns/day 0.956 hours/ns 1.452 steps/s 2024-05-08 08:24:13,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 140.82 8594.9 15434 -6839.1 -6839.1 0.00028573 0.0003905 0.00054289 11955 2024-05-08 08:24:50,900 INFO [main.py:798]
{rank 0/128} MD step = 74100 step time: 00:00:00.372627 Performance: 25.109 ns/day 0.956 hours/ns 1.453 steps/s 2024-05-08 08:25:02,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 140.22 8529.4 15369 -6839.2 -6839.2 0.00043812 0.00049527 0.00046669 11973 2024-05-08 08:25:40,098 INFO [main.py:798]
{rank 0/128} MD step = 74200 step time: 00:00:00.330689 Performance: 25.118 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-08 08:25:52,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 139.29 8367.3 15266 -6898.9 -6898.9 0.00024763 0.00052384 0.00053336 12015 2024-05-08 08:26:27,256 INFO [main.py:798]
{rank 0/128} MD step = 74300 step time: 00:00:00.306831 Performance: 25.129 ns/day 0.955 hours/ns 1.454 steps/s 2024-05-08 08:26:40,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 138.73 8388.1 15206 -6817.5 -6817.5 0.00034288 0.00038097 0.00049527 12030 2024-05-08 08:27:18,839 INFO [main.py:798]
{rank 0/128} MD step = 74400 step time: 00:00:00.331475 Performance: 25.138 ns/day 0.955 hours/ns 1.455 steps/s 2024-05-08 08:27:32,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 140.11 8542.4 15357 -6814.3 -6814.3 0.00015239 0.00036193 0.00055241 12036 2024-05-08 08:28:11,134 INFO [main.py:798]
{rank 0/128} MD step = 74500 step time: 00:00:00.303484 Performance: 25.146 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-08 08:28:32,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 140.03 8423.7 15348 -6924.3 -6924.3 0.00036193 0.00032383 0.0007048 12055 2024-05-08 08:29:12,757 INFO [main.py:798]
{rank 0/128} MD step = 74600 step time: 00:00:00.314456 Performance: 25.149 ns/day 0.954 hours/ns 1.455 steps/s 2024-05-08 08:29:24,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 141.02 8602.5 15456 -6853.9 -6853.9 0.00049527 0.00028573 0.00049527 12078 2024-05-08 08:30:05,558 INFO [main.py:798]
{rank 0/128} MD step = 74700 step time: 00:00:00.342272 Performance: 25.157 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 08:30:19,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 141.54 8671.2 15513 -6841.8 -6841.8 0.00043812 0.00049527 0.00030478 12085 2024-05-08 08:30:51,200 INFO [main.py:798]
{rank 0/128} MD step = 74800 step time: 00:00:00.309090 Performance: 25.168 ns/day 0.954 hours/ns 1.456 steps/s 2024-05-08 08:31:00,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 139.63 8382.8 15304 -6921.3 -6921.3 0.00043812 0.00038097 0.00049527 12096 2024-05-08 08:31:35,504 INFO [main.py:798]
{rank 0/128} MD step = 74900 step time: 00:00:00.302465 Performance: 25.180 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-08 08:32:07,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 139.84 8440 15327 -6886.5 -6886.5 0.00049527 0.00040002 0.00050003 12131 2024-05-08 08:32:41,042 INFO [main.py:798]
{rank 0/128} MD step = 75000 step time: 00:00:00.301991 Performance: 25.182 ns/day 0.953 hours/ns 1.457 steps/s 2024-05-08 08:32:58,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 139.67 8507.1 15308 -6801.2 -6801.2 0.00059051 0.00045717 0.00040002 12134 2024-05-08 08:33:34,786 INFO [main.py:798]
{rank 0/128} MD step = 75100 step time: 00:00:00.289498 Performance: 25.189 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-08 08:33:54,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 137.98 8295.5 15123 -6827.5 -6827.5 0.00053336 0.00022858 0.00057146 12151 2024-05-08 08:34:33,445 INFO [main.py:798]
{rank 0/128} MD step = 75200 step time: 00:00:00.384380 Performance: 25.194 ns/day 0.953 hours/ns 1.458 steps/s 2024-05-08 08:34:44,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 140.02 8558.1 15347 -6788.6 -6788.6 0.00055241 0.00041907 0.00045717 12162 2024-05-08 08:35:19,008 INFO [main.py:798]
{rank 0/128} MD step = 75300 step time: 00:00:00.381164 Performance: 25.205 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 08:35:30,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 141.99 8678.8 15563 -6883.8 -6883.8 0.00011429 0.00045717 0.00030478 12171 2024-05-08 08:36:06,470 INFO [main.py:798]
{rank 0/128} MD step = 75400 step time: 00:00:00.297188 Performance: 25.215 ns/day 0.952 hours/ns 1.459 steps/s 2024-05-08 08:36:20,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 141.08 8586.6 15463 -6876.2 -6876.2 0.00055241 0.00028573 0.00049527 12191 2024-05-08 08:36:58,321 INFO [main.py:798]
{rank 0/128} MD step = 75500 step time: 00:00:00.282311 Performance: 25.223 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-08 08:37:09,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 140.97 8628.3 15450 -6821.9 -6821.9 0.00027621 0.00041907 0.00045717 12226 2024-05-08 08:37:48,827 INFO [main.py:798]
{rank 0/128} MD step = 75600 step time: 00:00:00.334897 Performance: 25.232 ns/day 0.951 hours/ns 1.460 steps/s 2024-05-08 08:38:00,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 141.43 8655.2 15501 -6845.8 -6845.8 0.00049527 0.00034288 0.00060956 12215 2024-05-08 08:38:40,557 INFO [main.py:798]
{rank 0/128} MD step = 75700 step time: 00:00:00.378682 Performance: 25.240 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-08 08:39:02,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 141.38 8729 15495 -6766 -6766 0.00030478 0.00042383 0.00041907 12238 2024-05-08 08:39:41,050 INFO [main.py:798]
{rank 0/128} MD step = 75800 step time: 00:00:00.406098 Performance: 25.244 ns/day 0.951 hours/ns 1.461 steps/s 2024-05-08 08:39:52,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 138.62 8372.3 15193 -6820.5 -6820.5 0.00053336 0.00026668 0.00045717 12255 2024-05-08 08:40:27,458 INFO [main.py:798]
{rank 0/128} MD step = 75900 step time: 00:00:00.418170 Performance: 25.255 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-08 08:40:42,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 140.09 8501.8 15354 -6852.1 -6852.1 0.00040955 0.00030478 0.00040955 12272 2024-05-08 08:41:15,289 INFO [main.py:798]
{rank 0/128} MD step = 76000 step time: 00:00:00.346679 Performance: 25.265 ns/day 0.950 hours/ns 1.462 steps/s 2024-05-08 08:41:25,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 138.38 8347.5 15167 -6819.2 -6819.2 0.00032383 0.00045717 0.00028573 12283 2024-05-08 08:42:01,441 INFO [main.py:798]
{rank 0/128} MD step = 76100 step time: 00:00:00.371831 Performance: 25.276 ns/day 0.950 hours/ns 1.463 steps/s 2024-05-08 08:42:18,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 139.91 8491.1 15335 -6843.7 -6843.7 0.00051431 0.00038097 0.00047622 12299 2024-05-08 08:42:55,418 INFO [main.py:798]
{rank 0/128} MD step = 76200 step time: 00:00:00.334850 Performance: 25.283 ns/day 0.949 hours/ns 1.463 steps/s 2024-05-08 08:43:08,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 137.5 8175.1 15070 -6895 -6895 0.00057146 0.00041907 0.00045717 12294 2024-05-08 08:43:46,161 INFO [main.py:798]
{rank 0/128} MD step = 76300 step time: 00:00:00.373513 Performance: 25.291 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-08 08:43:57,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 144.44 8960.3 15831 -6870.8 -6870.8 0.00049527 0.00049527 0.00060956 12351 2024-05-08 08:44:30,129 INFO [main.py:798]
{rank 0/128} MD step = 76400 step time: 00:00:00.348039 Performance: 25.303 ns/day 0.949 hours/ns 1.464 steps/s 2024-05-08 08:44:41,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 141.6 8639.7 15520 -6880.3 -6880.3 0.00047622 0.00045717 0.00060956 12370 2024-05-08 08:45:17,386 INFO [main.py:798]
{rank 0/128} MD step = 76500 step time: 00:00:00.332354 Performance: 25.313 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-08 08:45:31,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 140.82 8635.7 15434 -6798.1 -6798.1 0.00030478 0.00034288 0.00053336 12386 2024-05-08 08:46:08,601 INFO [main.py:798]
{rank 0/128} MD step = 76600 step time: 00:00:00.333892 Performance: 25.322 ns/day 0.948 hours/ns 1.465 steps/s 2024-05-08 08:46:20,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 138.37 8287.8 15165 -6877.7 -6877.7 0.00021906 0.00045717 0.00049527 12376 2024-05-08 08:46:58,368 INFO [main.py:798]
{rank 0/128} MD step = 76700 step time: 00:00:00.332588 Performance: 25.330 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-08 08:47:10,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 138.98 8423.8 15233 -6809.1 -6809.1 0.00030478 0.00032383 0.00041907 12423 2024-05-08 08:47:51,837 INFO [main.py:798]
{rank 0/128} MD step = 76800 step time: 00:00:00.370528 Performance: 25.338 ns/day 0.947 hours/ns 1.466 steps/s 2024-05-08 08:48:03,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 142.36 8751 15602 -6851.4 -6851.4 0.00049527 0.00034288 0.00053336 12412 2024-05-08 08:48:38,420 INFO [main.py:798]
{rank 0/128} MD step = 76900 step time: 00:00:00.344249 Performance: 25.348 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-08 08:48:49,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 140.74 8641 15425 -6783.9 -6783.9 0.00038097 0.00038097 0.00049527 12450 2024-05-08 08:49:30,540 INFO [main.py:798]
{rank 0/128} MD step = 77000 step time: 00:00:00.329783 Performance: 25.356 ns/day 0.947 hours/ns 1.467 steps/s 2024-05-08 08:49:39,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 138.8 8407.2 15213 -6805.7 -6805.7 0.00030478 0.00045717 0.00049527 12499 2024-05-08 08:50:17,432 INFO [main.py:798]
{rank 0/128} MD step = 77100 step time: 00:00:00.328220 Performance: 25.366 ns/day 0.946 hours/ns 1.468 steps/s 2024-05-08 08:50:28,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 139.99 8476.9 15343 -6866.5 -6866.5 0.00015239 0.00030478 0.00049527 12495 2024-05-08 08:51:05,627 INFO [main.py:798]
{rank 0/128} MD step = 77200 step time: 00:00:00.411333 Performance: 25.376 ns/day 0.946 hours/ns 1.469 steps/s 2024-05-08 08:51:18,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 142.7 8765.7 15640 -6874.4 -6874.4 0.00058099 0.00053336 0.00041907 12507 2024-05-08 08:51:54,584 INFO [main.py:798]
{rank 0/128} MD step = 77300 step time: 00:00:00.407987 Performance: 25.385 ns/day 0.945 hours/ns 1.469 steps/s 2024-05-08 08:52:08,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 137.8 8251.4 15103 -6851.9 -6851.9 0.00041907 0.00043812 0.00048574 12502 2024-05-08 08:52:39,625 INFO [main.py:798]
{rank 0/128} MD step = 77400 step time: 00:00:00.359377 Performance: 25.396 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-08 08:52:50,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 141.43 8691.4 15501 -6809.2 -6809.2 0.00030478 0.00038097 0.00040002 12522 2024-05-08 08:53:28,153 INFO [main.py:798]
{rank 0/128} MD step = 77500 step time: 00:00:00.422566 Performance: 25.405 ns/day 0.945 hours/ns 1.470 steps/s 2024-05-08 08:53:42,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 140.33 8656.8 15380 -6723.5 -6723.5 0.00049527 -0.00015239 0.00041907 12540 2024-05-08 08:54:18,408 INFO [main.py:798]
{rank 0/128} MD step = 77600 step time: 00:00:00.449733 Performance: 25.414 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-08 08:54:33,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 141.14 8596.6 15469 -6872.4 -6872.4 0.00019049 0.00030478 0.00045717 12550 2024-05-08 08:55:08,573 INFO [main.py:798]
{rank 0/128} MD step = 77700 step time: 00:00:00.404263 Performance: 25.423 ns/day 0.944 hours/ns 1.471 steps/s 2024-05-08 08:55:21,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 141.6 8661.5 15519 -6857.5 -6857.5 0.00041907 0.00054289 0.00067623 12567 2024-05-08 08:55:57,956 INFO [main.py:798]
{rank 0/128} MD step = 77800 step time: 00:00:00.432673 Performance: 25.431 ns/day 0.944 hours/ns 1.472 steps/s 2024-05-08 08:56:08,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 138.74 8362.1 15206 -6843.8 -6843.8 0.00011429 0.00032383 0.00045717 12566 2024-05-08 08:56:44,109 INFO [main.py:798]
{rank 0/128} MD step = 77900 step time: 00:00:00.344372 Performance: 25.442 ns/day 0.943 hours/ns 1.472 steps/s 2024-05-08 08:57:02,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 139.56 8459.7 15296 -6836.3 -6836.3 0.00020954 0.00041907 0.00038097 12567 2024-05-08 08:57:42,275 INFO [main.py:798]
{rank 0/128} MD step = 78000 step time: 00:00:00.442171 Performance: 25.447 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 08:57:53,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 140.96 8481 15449 -6968.2 -6968.2 0.00049527 0.00049527 0.00049527 12589 2024-05-08 08:58:28,921 INFO [main.py:798]
{rank 0/128} MD step = 78100 step time: 00:00:00.386511 Performance: 25.457 ns/day 0.943 hours/ns 1.473 steps/s 2024-05-08 08:58:40,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 140.93 8550.3 15446 -6895.4 -6895.4 0.00058099 1.9049e-05 0.00053336 12605 2024-05-08 08:59:19,963 INFO [main.py:798]
{rank 0/128} MD step = 78200 step time: 00:00:00.365335 Performance: 25.465 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-08 08:59:31,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 140.69 8594.3 15420 -6825.5 -6825.5 0.00036193 0.00033335 0.00040002 12647 2024-05-08 09:00:08,270 INFO [main.py:798]
{rank 0/128} MD step = 78300 step time: 00:00:00.349506 Performance: 25.474 ns/day 0.942 hours/ns 1.474 steps/s 2024-05-08 09:00:21,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 141.11 8689.2 15466 -6776.8 -6776.8 0.00053336 0.00043812 0.00049527 12645 2024-05-08 09:00:59,250 INFO [main.py:798]
{rank 0/128} MD step = 78400 step time: 00:00:00.370205 Performance: 25.482 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-08 09:01:13,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 139.11 8436.7 15247 -6810.3 -6810.3 0.00038097 0.00029049 0.00060956 12677 2024-05-08 09:01:51,875 INFO [main.py:798]
{rank 0/128} MD step = 78500 step time: 00:00:00.393662 Performance: 25.490 ns/day 0.942 hours/ns 1.475 steps/s 2024-05-08 09:02:04,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 137.26 8264.1 15043 -6779.3 -6779.3 0.00026668 0.00030478 0.00028573 12692 2024-05-08 09:02:41,701 INFO [main.py:798]
{rank 0/128} MD step = 78600 step time: 00:00:00.383635 Performance: 25.498 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-08 09:02:53,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 142.29 8697.9 15595 -6897.3 -6897.3 0.00030478 0.00026668 0.00062861 12718 2024-05-08 09:03:23,462 INFO [main.py:798]
{rank 0/128} MD step = 78700 step time: 00:00:00.340311 Performance: 25.511 ns/day 0.941 hours/ns 1.476 steps/s 2024-05-08 09:03:37,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 140.42 8506.2 15390 -6883.9 -6883.9 0.00030478 0.00038097 0.00030478 12739 2024-05-08 09:04:12,569 INFO [main.py:798]
{rank 0/128} MD step = 78800 step time: 00:00:00.274382 Performance: 25.520 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 09:04:22,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 139.12 8343.3 15247 -6904.1 -6904.1 0.00041907 0.00052384 0.00041907 12746 2024-05-08 09:05:02,687 INFO [main.py:798]
{rank 0/128} MD step = 78900 step time: 00:00:00.358773 Performance: 25.528 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 09:05:28,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 139.58 8426.5 15299 -6872.1 -6872.1 0.00049527 0.00045717 0.00049527 12786 2024-05-08 09:06:05,554 INFO [main.py:798]
{rank 0/128} MD step = 79000 step time: 00:00:00.430044 Performance: 25.530 ns/day 0.940 hours/ns 1.477 steps/s 2024-05-08 09:06:18,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 139.82 8399.7 15325 -6925.1 -6925.1 0.00041907 0.00049527 0.00046669 12779 2024-05-08 09:06:54,792 INFO [main.py:798]
{rank 0/128} MD step = 79100 step time: 00:00:00.459132 Performance: 25.539 ns/day 0.940 hours/ns 1.478 steps/s 2024-05-08 09:07:07,406 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 139.93 8524.2 15336 -6811.9 -6811.9 0.00028573 0.00024763 0.00046669 12795 2024-05-08 09:07:41,940 INFO [main.py:798]
{rank 0/128} MD step = 79200 step time: 00:00:00.365617 Performance: 25.549 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-08 09:07:56,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 138.23 8361.1 15150 -6788.9 -6788.9 0.00043812 0.00055241 0.00038097 12834 2024-05-08 09:08:38,305 INFO [main.py:798]
{rank 0/128} MD step = 79300 step time: 00:00:00.455184 Performance: 25.554 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-08 09:08:53,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 138.84 8362.8 15217 -6853.8 -6853.8 0.00041907 0.00053336 0.00041907 12858 2024-05-08 09:09:25,086 INFO [main.py:798]
{rank 0/128} MD step = 79400 step time: 00:00:00.359212 Performance: 25.564 ns/day 0.939 hours/ns 1.479 steps/s 2024-05-08 09:09:37,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 142.26 8734.5 15591 -6857 -6857 0.00041907 0.00045717 0.00060956 12846 2024-05-08 09:10:14,502 INFO [main.py:798]
{rank 0/128} MD step = 79500 step time: 00:00:00.320761 Performance: 25.573 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-08 09:10:26,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 138.04 8353.6 15129 -6775.9 -6775.9 0.00041907 0.00034288 0.00051431 12902 2024-05-08 09:11:01,428 INFO [main.py:798]
{rank 0/128} MD step = 79600 step time: 00:00:00.260856 Performance: 25.583 ns/day 0.938 hours/ns 1.480 steps/s 2024-05-08 09:11:12,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 139.55 8371.9 15295 -6923 -6923 0.00030478 0.00022858 0.00038097 12874 2024-05-08 09:11:50,712 INFO [main.py:798]
{rank 0/128} MD step = 79700 step time: 00:00:00.343581 Performance: 25.591 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 09:12:02,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 140.38 8491.3 15385 -6894 -6894 0.00030478 0.00015239 0.00053336 12914 2024-05-08 09:12:41,861 INFO [main.py:798]
{rank 0/128} MD step = 79800 step time: 00:00:00.356708 Performance: 25.599 ns/day 0.938 hours/ns 1.481 steps/s 2024-05-08 09:12:53,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 142.18 8785.6 15583 -6797.6 -6797.6 0.00020001 0.00026668 0.00062861 12913 2024-05-08 09:13:31,355 INFO [main.py:798]
{rank 0/128} MD step = 79900 step time: 00:00:00.340975 Performance: 25.608 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-08 09:13:45,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 141.94 8823.3 15556 -6733.2 -6733.2 0.00044764 0.00038097 0.00047622 12936 2024-05-08 09:14:21,772 INFO [main.py:798]
{rank 0/128} MD step = 80000 step time: 00:00:00.398318 Performance: 25.616 ns/day 0.937 hours/ns 1.482 steps/s 2024-05-08 09:14:33,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 140.42 8495.2 15390 -6895 -6895 0.00030478 0.00051431 0.00034288 12938 2024-05-08 09:15:07,867 INFO [main.py:798]
{rank 0/128} MD step = 80100 step time: 00:00:00.359358 Performance: 25.626 ns/day 0.937 hours/ns 1.483 steps/s 2024-05-08 09:15:21,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 139.53 8429 15293 -6864.2 -6864.2 0.00026668 0.00040955 0.00042383 12942 2024-05-08 09:15:58,225 INFO [main.py:798]
{rank 0/128} MD step = 80200 step time: 00:00:00.371233 Performance: 25.634 ns/day 0.936 hours/ns 1.483 steps/s 2024-05-08 09:16:10,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 139.34 8464.3 15272 -6807.4 -6807.4 0.00049527 0.00050479 0.00045717 12965 2024-05-08 09:16:46,805 INFO [main.py:798]
{rank 0/128} MD step = 80300 step time: 00:00:00.324642 Performance: 25.643 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-08 09:16:58,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 139.05 8409.7 15240 -6830.2 -6830.2 0.00026668 0.00049527 0.00057146 12999 2024-05-08 09:17:35,005 INFO [main.py:798]
{rank 0/128} MD step = 80400 step time: 00:00:00.446575 Performance: 25.652 ns/day 0.936 hours/ns 1.484 steps/s 2024-05-08 09:17:46,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 140.93 8580.2 15446 -6866.1 -6866.1 0.00041907 0.00030478 0.00038097 12997 2024-05-08 09:18:20,544 INFO [main.py:798]
{rank 0/128} MD step = 80500 step time: 00:00:00.383374 Performance: 25.662 ns/day 0.935 hours/ns 1.485 steps/s 2024-05-08 09:18:32,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 138.25 8214.6 15152 -6937.5 -6937.5 0.00052384 0.00030478 0.00051431 13037 2024-05-08 09:19:07,728 INFO [main.py:798]
{rank 0/128} MD step = 80600 step time: 00:00:00.427954 Performance: 25.672 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-08 09:19:20,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 138.78 8283 15210 -6927.2 -6927.2 0.00053336 0.00038097 0.00038097 13032 2024-05-08 09:19:57,880 INFO [main.py:798]
{rank 0/128} MD step = 80700 step time: 00:00:00.417698 Performance: 25.680 ns/day 0.935 hours/ns 1.486 steps/s 2024-05-08 09:20:08,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 141.14 8614.5 15469 -6854.4 -6854.4 0.00045717 0.00036193 0.00043812 13067 2024-05-08 09:20:44,188 INFO [main.py:798]
{rank 0/128} MD step = 80800 step time: 00:00:00.360396 Performance: 25.690 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 09:21:02,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 139.88 8509.7 15331 -6821.5 -6821.5 0.00037145 0.00041907 0.00048574 13066 2024-05-08 09:21:41,084 INFO [main.py:798]
{rank 0/128} MD step = 80900 step time: 00:00:00.369965 Performance: 25.695 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 09:21:54,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 139.61 8442.7 15301 -6858.6 -6858.6 0.00030478 0.00041907 0.00050479 13085 2024-05-08 09:22:31,216 INFO [main.py:798]
{rank 0/128} MD step = 81000 step time: 00:00:00.370974 Performance: 25.703 ns/day 0.934 hours/ns 1.487 steps/s 2024-05-08 09:22:42,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 140.3 8524.1 15377 -6853.1 -6853.1 0.00024763 0.00022858 0.00041907 13110 2024-05-08 09:23:19,991 INFO [main.py:798]
{rank 0/128} MD step = 81100 step time: 00:00:00.425950 Performance: 25.712 ns/day 0.933 hours/ns 1.488 steps/s 2024-05-08 09:23:32,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 138.32 8294.9 15160 -6865.5 -6865.5 0.00040002 0.00030478 0.00049527 13124 2024-05-08 09:24:05,822 INFO [main.py:798]
{rank 0/128} MD step = 81200 step time: 00:00:00.377680 Performance: 25.722 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-08 09:24:18,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 137.69 8275.8 15091 -6814.8 -6814.8 0.00040002 0.00034288 0.00060956 13146 2024-05-08 09:24:57,228 INFO [main.py:798]
{rank 0/128} MD step = 81300 step time: 00:00:00.382879 Performance: 25.729 ns/day 0.933 hours/ns 1.489 steps/s 2024-05-08 09:25:08,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 137.22 8095.9 15039 -6943.4 -6943.4 0.00038097 0.00055241 0.00054289 13164 2024-05-08 09:25:46,698 INFO [main.py:798]
{rank 0/128} MD step = 81400 step time: 00:00:00.369449 Performance: 25.737 ns/day 0.932 hours/ns 1.489 steps/s 2024-05-08 09:26:00,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 141.09 8583.7 15464 -6880.2 -6880.2 0.00034288 0.00053336 0.00041907 13185 2024-05-08 09:26:38,191 INFO [main.py:798]
{rank 0/128} MD step = 81500 step time: 00:00:00.429164 Performance: 25.745 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-08 09:26:52,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 139.35 8384.8 15273 -6888 -6888 0.00038097 0.00045717 0.00034288 13190 2024-05-08 09:27:29,631 INFO [main.py:798]
{rank 0/128} MD step = 81600 step time: 00:00:00.395791 Performance: 25.752 ns/day 0.932 hours/ns 1.490 steps/s 2024-05-08 09:27:42,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 140.67 8542.5 15417 -6874.9 -6874.9 0.00043812 0.00040955 0.00052384 13199 2024-05-08 09:28:17,023 INFO [main.py:798]
{rank 0/128} MD step = 81700 step time: 00:00:00.303012 Performance: 25.761 ns/day 0.932 hours/ns 1.491 steps/s 2024-05-08 09:28:33,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 139.54 8452.9 15294 -6840.9 -6840.9 0.00025716 0.00051431 0.00041907 13213 2024-05-08 09:29:10,921 INFO [main.py:798]
{rank 0/128} MD step = 81800 step time: 00:00:00.339621 Performance: 25.768 ns/day 0.931 hours/ns 1.491 steps/s 2024-05-08 09:29:19,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 139.95 8550.4 15339 -6788.3 -6788.3 0.00038097 0.00038097 0.00038097 13223 2024-05-08 09:29:56,715 INFO [main.py:798]
{rank 0/128} MD step = 81900 step time: 00:00:00.365189 Performance: 25.778 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-08 09:30:09,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 142.18 8716.1 15584 -6867.4 -6867.4 0.00041907 0.00021906 0.00060956 13245 2024-05-08 09:30:45,166 INFO [main.py:798]
{rank 0/128} MD step = 82000 step time: 00:00:00.314585 Performance: 25.786 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-08 09:30:59,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 138.37 8341.3 15165 -6824.1 -6824.1 0.00030478 0.00049527 0.00038097 13286 2024-05-08 09:31:44,572 INFO [main.py:798]
{rank 0/128} MD step = 82100 step time: 00:00:00.318642 Performance: 25.790 ns/day 0.931 hours/ns 1.492 steps/s 2024-05-08 09:31:56,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 140.26 8570.9 15373 -6801.6 -6801.6 0.00038097 0.00026668 0.00041907 13305 2024-05-08 09:32:35,059 INFO [main.py:798]
{rank 0/128} MD step = 82200 step time: 00:00:00.363792 Performance: 25.798 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 09:32:45,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 140.33 8534.7 15381 -6845.9 -6845.9 0.00038097 0.0003143 0.00049527 13329 2024-05-08 09:33:22,093 INFO [main.py:798]
{rank 0/128} MD step = 82300 step time: 00:00:00.366967 Performance: 25.807 ns/day 0.930 hours/ns 1.493 steps/s 2024-05-08 09:33:34,053 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 140.66 8570.9 15416 -6845.5 -6845.5 0.00030478 0.0003524 0.00055241 13344 2024-05-08 09:34:10,172 INFO [main.py:798]
{rank 0/128} MD step = 82400 step time: 00:00:00.385360 Performance: 25.816 ns/day 0.930 hours/ns 1.494 steps/s 2024-05-08 09:34:24,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 138.64 8341.2 15196 -6854.4 -6854.4 0.00038097 0.00032383 0.00047622 13364 2024-05-08 09:35:01,465 INFO [main.py:798]
{rank 0/128} MD step = 82500 step time: 00:00:00.357924 Performance: 25.823 ns/day 0.929 hours/ns 1.494 steps/s 2024-05-08 09:35:13,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 139.82 8431 15324 -6893.5 -6893.5 0.00034288 0.0004286 0.00030478 13359 2024-05-08 09:35:50,736 INFO [main.py:798]
{rank 0/128} MD step = 82600 step time: 00:00:00.461071 Performance: 25.831 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-08 09:36:02,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 139.69 8483.5 15310 -6826.8 -6826.8 0.00030478 0.00039764 0.00040002 13398 2024-05-08 09:36:37,454 INFO [main.py:798]
{rank 0/128} MD step = 82700 step time: 00:00:00.366510 Performance: 25.841 ns/day 0.929 hours/ns 1.495 steps/s 2024-05-08 09:36:49,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 140.91 8569.3 15444 -6875 -6875 0.00045717 0.00053336 0.00051431 13402 2024-05-08 09:37:24,458 INFO [main.py:798]
{rank 0/128} MD step = 82800 step time: 00:00:00.338928 Performance: 25.850 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:37:35,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 137.76 8305.2 15098 -6793.2 -6793.2 0.00022858 0.00045717 0.00041907 13434 2024-05-08 09:38:12,680 INFO [main.py:798]
{rank 0/128} MD step = 82900 step time: 00:00:00.344763 Performance: 25.859 ns/day 0.928 hours/ns 1.496 steps/s 2024-05-08 09:38:25,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 142.05 8713.2 15569 -6855.5 -6855.5 0.00019049 0.00032383 0.00049527 13424 2024-05-08 09:39:02,392 INFO [main.py:798]
{rank 0/128} MD step = 83000 step time: 00:00:00.361992 Performance: 25.867 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-08 09:39:14,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 137.16 8147.2 15033 -6885.7 -6885.7 0.00060956 0.00028573 0.00041907 13448 2024-05-08 09:39:52,034 INFO [main.py:798]
{rank 0/128} MD step = 83100 step time: 00:00:00.318233 Performance: 25.875 ns/day 0.928 hours/ns 1.497 steps/s 2024-05-08 09:40:04,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 138.56 8397.5 15186 -6788.9 -6788.9 0.00041907 0.00044764 0.00045717 13451 2024-05-08 09:40:40,003 INFO [main.py:798]
{rank 0/128} MD step = 83200 step time: 00:00:00.309379 Performance: 25.883 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:40:51,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 141.99 8791.3 15562 -6770.9 -6770.9 0.00019049 0.00038097 0.00038097 13485 2024-05-08 09:41:40,237 INFO [main.py:798]
{rank 0/128} MD step = 83300 step time: 00:00:00.318319 Performance: 25.886 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:41:53,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 141.24 8638.5 15480 -6841.1 -6841.1 0.00028573 0.00060956 0.00051431 13518 2024-05-08 09:42:31,590 INFO [main.py:798]
{rank 0/128} MD step = 83400 step time: 00:00:00.333491 Performance: 25.894 ns/day 0.927 hours/ns 1.498 steps/s 2024-05-08 09:42:42,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 141.38 8667.3 15496 -6828.7 -6828.7 0.00024763 0.00040002 0.00038097 13528 2024-05-08 09:43:19,338 INFO [main.py:798]
{rank 0/128} MD step = 83500 step time: 00:00:00.405767 Performance: 25.902 ns/day 0.927 hours/ns 1.499 steps/s 2024-05-08 09:43:31,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 139.16 8403.7 15252 -6848.7 -6848.7 0.00046669 0.00038097 0.00053336 13547 2024-05-08 09:44:07,140 INFO [main.py:798]
{rank 0/128} MD step = 83600 step time: 00:00:00.330825 Performance: 25.911 ns/day 0.926 hours/ns 1.499 steps/s 2024-05-08 09:44:19,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 139.26 8428.2 15264 -6835.4 -6835.4 0.00044764 0.00038097 0.00049527 13580 2024-05-08 09:44:57,974 INFO [main.py:798]
{rank 0/128} MD step = 83700 step time: 00:00:00.329099 Performance: 25.919 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 09:45:09,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 141.2 8689.9 15476 -6786.2 -6786.2 0.00053336 0.00038097 0.00051431 13572 2024-05-08 09:45:49,344 INFO [main.py:798]
{rank 0/128} MD step = 83800 step time: 00:00:00.405112 Performance: 25.926 ns/day 0.926 hours/ns 1.500 steps/s 2024-05-08 09:46:02,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 139.66 8519.4 15306 -6787.1 -6787.1 0.00036193 0.00026668 0.00060956 13586 2024-05-08 09:46:40,593 INFO [main.py:798]
{rank 0/128} MD step = 83900 step time: 00:00:00.418614 Performance: 25.933 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-08 09:46:53,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 139.6 8497 15300 -6802.8 -6802.8 0.0004286 0.00060956 0.0003905 13628 2024-05-08 09:47:31,757 INFO [main.py:798]
{rank 0/128} MD step = 84000 step time: 00:00:00.402628 Performance: 25.940 ns/day 0.925 hours/ns 1.501 steps/s 2024-05-08 09:47:42,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 140.81 8600.8 15433 -6832.4 -6832.4 0.00047622 0.00026668 0.00053336 13611 2024-05-08 09:48:18,257 INFO [main.py:798]
{rank 0/128} MD step = 84100 step time: 00:00:00.321552 Performance: 25.949 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 09:48:31,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 140.21 8543.8 15367 -6823 -6823 0.00051431 0.00051431 0.00045717 13589 2024-05-08 09:49:10,485 INFO [main.py:798]
{rank 0/128} MD step = 84200 step time: 00:00:00.429451 Performance: 25.956 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 09:49:21,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 141.52 8710.2 15511 -6800.7 -6800.7 0.00049527 0.00059051 0.00049527 13645 2024-05-08 09:49:58,920 INFO [main.py:798]
{rank 0/128} MD step = 84300 step time: 00:00:00.419558 Performance: 25.964 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:50:11,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 139.48 8443.4 15287 -6843.7 -6843.7 0.00028573 0.00038097 0.00045717 13663 2024-05-08 09:50:48,748 INFO [main.py:798]
{rank 0/128} MD step = 84400 step time: 00:00:00.418449 Performance: 25.972 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:51:00,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 138.79 8379.2 15211 -6831.9 -6831.9 0.00035716 0.00030478 0.00059051 13671 2024-05-08 09:51:42,164 INFO [main.py:798]
{rank 0/128} MD step = 84500 step time: 00:00:00.440932 Performance: 25.978 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 09:51:57,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 138.86 8357 15219 -6862.4 -6862.4 0.00040002 0.00033335 0.00045717 13675 2024-05-08 09:52:35,074 INFO [main.py:798]
{rank 0/128} MD step = 84600 step time: 00:00:00.467851 Performance: 25.984 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-08 09:52:50,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 140.26 8497 15373 -6875.8 -6875.8 0.00027621 0.00030478 0.00055241 13709 2024-05-08 09:53:33,293 INFO [main.py:798]
{rank 0/128} MD step = 84700 step time: 00:00:00.416492 Performance: 25.988 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 09:53:46,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 141.99 8785.4 15562 -6776.8 -6776.8 0.00030478 0.00030478 0.00038097 13722 2024-05-08 09:54:22,125 INFO [main.py:798]
{rank 0/128} MD step = 84800 step time: 00:00:00.399803 Performance: 25.996 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 09:54:35,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 138.33 8360.5 15161 -6800.9 -6800.9 0.00022858 0.00038097 0.00055241 13742 2024-05-08 09:55:11,876 INFO [main.py:798]
{rank 0/128} MD step = 84900 step time: 00:00:00.453734 Performance: 26.004 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 09:55:24,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 141.54 8597.8 15512 -6914.6 -6914.6 0.00030478 8.5719e-05 0.00035716 13742 2024-05-08 09:56:01,144 INFO [main.py:798]
{rank 0/128} MD step = 85000 step time: 00:00:00.340811 Performance: 26.012 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 09:56:12,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 138.41 8338.7 15170 -6831.6 -6831.6 0.00028573 0.00038097 0.00047622 13759 2024-05-08 09:56:50,285 INFO [main.py:798]
{rank 0/128} MD step = 85100 step time: 00:00:00.391402 Performance: 26.020 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 09:57:03,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 139.61 8451.9 15301 -6849.1 -6849.1 0.00041907 0.00030478 0.00041907 13777 2024-05-08 09:57:41,375 INFO [main.py:798]
{rank 0/128} MD step = 85200 step time: 00:00:00.393805 Performance: 26.027 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 09:57:52,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 141.34 8662.1 15491 -6828.5 -6828.5 0.00017144 0.0003905 0.00028573 13803 2024-05-08 09:58:29,982 INFO [main.py:798]
{rank 0/128} MD step = 85300 step time: 00:00:00.369097 Performance: 26.035 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 09:58:41,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 139.59 8449.9 15299 -6849.4 -6849.4 0.00041907 0.00022858 0.00055717 13792 2024-05-08 09:59:19,240 INFO [main.py:798]
{rank 0/128} MD step = 85400 step time: 00:00:00.365657 Performance: 26.043 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 09:59:33,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 139.5 8510 15290 -6779.7 -6779.7 0.00034288 0.00060003 0.00063813 13835 2024-05-08 10:00:10,402 INFO [main.py:798]
{rank 0/128} MD step = 85500 step time: 00:00:00.413545 Performance: 26.050 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 10:00:22,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 141.51 8622.3 15510 -6887.3 -6887.3 0.00030478 0.00030478 0.00050479 13814 2024-05-08 10:01:01,482 INFO [main.py:798]
{rank 0/128} MD step = 85600 step time: 00:00:00.428948 Performance: 26.057 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 10:01:14,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 140.29 8516 15376 -6860.4 -6860.4 0.00051431 0.00043812 0.00043812 13827 2024-05-08 10:01:59,217 INFO [main.py:798]
{rank 0/128} MD step = 85700 step time: 00:00:00.445335 Performance: 26.061 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 10:02:11,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 141.21 8745.8 15477 -6731.5 -6731.5 0.00030478 0.00030478 0.00040002 13856 2024-05-08 10:02:48,658 INFO [main.py:798]
{rank 0/128} MD step = 85800 step time: 00:00:00.449508 Performance: 26.069 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-08 10:03:00,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 139.89 8403.4 15332 -6929.1 -6929.1 0.00034288 0.00040955 0.00034288 13853 2024-05-08 10:03:39,011 INFO [main.py:798]
{rank 0/128} MD step = 85900 step time: 00:00:00.458382 Performance: 26.076 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-08 10:03:50,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 140.48 8489.9 15396 -6906.4 -6906.4 0.0003143 0.00038097 0.00051431 13891 2024-05-08 10:04:23,938 INFO [main.py:798]
{rank 0/128} MD step = 86000 step time: 00:00:00.337019 Performance: 26.086 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:04:37,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 139.37 8471.9 15275 -6802.9 -6802.9 0.00022858 0.00025716 0.00045717 13907 2024-05-08 10:05:13,531 INFO [main.py:798]
{rank 0/128} MD step = 86100 step time: 00:00:00.309509 Performance: 26.093 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 10:05:26,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 139.28 8447.4 15265 -6818 -6818 0.0003524 0.00030478 0.00047622 13900 2024-05-08 10:06:02,520 INFO [main.py:798]
{rank 0/128} MD step = 86200 step time: 00:00:00.370056 Performance: 26.101 ns/day 0.919 hours/ns 1.510 steps/s 2024-05-08 10:06:19,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 139.2 8378.7 15257 -6877.9 -6877.9 0.00040002 0.00028573 0.00049527 13933 2024-05-08 10:06:52,654 INFO [main.py:798]
{rank 0/128} MD step = 86300 step time: 00:00:00.353168 Performance: 26.109 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 10:07:11,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 140.33 8639.5 15381 -6741.1 -6741.1 0.00053336 0.00030478 0.00041907 13922 2024-05-08 10:07:48,138 INFO [main.py:798]
{rank 0/128} MD step = 86400 step time: 00:00:00.379993 Performance: 26.114 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 10:08:00,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 140.62 8617.9 15412 -6794.2 -6794.2 0.00041907 0.00038097 0.00064766 13971 2024-05-08 10:08:33,997 INFO [main.py:798]
{rank 0/128} MD step = 86500 step time: 00:00:00.333173 Performance: 26.123 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 10:08:49,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 139.76 8515.9 15318 -6801.6 -6801.6 0.00026668 0.00038097 0.00079052 13955 2024-05-08 10:09:26,561 INFO [main.py:798]
{rank 0/128} MD step = 86600 step time: 00:00:00.349428 Performance: 26.129 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 10:09:37,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 141.04 8653.7 15458 -6804.7 -6804.7 0.00052384 0.00040002 0.00034288 14007 2024-05-08 10:10:15,515 INFO [main.py:798]
{rank 0/128} MD step = 86700 step time: 00:00:00.353601 Performance: 26.137 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:10:29,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 138.7 8331.3 15202 -6870.6 -6870.6 0.00059051 9.5243e-06 0.00064766 14002 2024-05-08 10:11:08,516 INFO [main.py:798]
{rank 0/128} MD step = 86800 step time: 00:00:00.357990 Performance: 26.143 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:11:18,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 143.09 8854.2 15683 -6828.4 -6828.4 0.00038097 0.00019049 0.00048574 14018 2024-05-08 10:11:55,021 INFO [main.py:798]
{rank 0/128} MD step = 86900 step time: 00:00:00.310774 Performance: 26.152 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 10:12:05,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 139.27 8386.4 15264 -6877.8 -6877.8 0.00034288 0.00045717 0.00020001 14047 2024-05-08 10:12:52,624 INFO [main.py:798]
{rank 0/128} MD step = 87000 step time: 00:00:00.349502 Performance: 26.156 ns/day 0.918 hours/ns 1.514 steps/s 2024-05-08 10:13:02,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 139.43 8456.3 15281 -6825.2 -6825.2 0.00026668 0.00015239 0.00055241 14056 2024-05-08 10:13:46,067 INFO [main.py:798]
{rank 0/128} MD step = 87100 step time: 00:00:00.449887 Performance: 26.161 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 10:13:57,930 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 140.65 8660.1 15416 -6755.5 -6755.5 0.00043812 0.00047622 0.00045717 14061 2024-05-08 10:14:36,621 INFO [main.py:798]
{rank 0/128} MD step = 87200 step time: 00:00:00.410399 Performance: 26.168 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 10:14:46,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 138.78 8435.3 15210 -6774.6 -6774.6 0.00043812 0.00030478 0.00053336 14084 2024-05-08 10:15:25,416 INFO [main.py:798]
{rank 0/128} MD step = 87300 step time: 00:00:00.421320 Performance: 26.176 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 10:15:37,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 140.63 8568.3 15414 -6845.5 -6845.5 0.00036193 0.00027621 0.00055241 14091 2024-05-08 10:16:14,321 INFO [main.py:798]
{rank 0/128} MD step = 87400 step time: 00:00:00.451915 Performance: 26.184 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 10:16:25,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 139.3 8392.4 15267 -6874.9 -6874.9 0.00043812 0.00038097 0.00045717 14119 2024-05-08 10:17:02,084 INFO [main.py:798]
{rank 0/128} MD step = 87500 step time: 00:00:00.394190 Performance: 26.192 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 10:17:15,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 139.6 8419.9 15301 -6880.7 -6880.7 0.00049527 0.00038097 0.00038097 14136 2024-05-08 10:17:50,496 INFO [main.py:798]
{rank 0/128} MD step = 87600 step time: 00:00:00.444860 Performance: 26.200 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 10:18:05,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 138.12 8313.5 15139 -6825.1 -6825.1 0.00017144 0.00030478 0.00045717 14147 2024-05-08 10:18:42,097 INFO [main.py:798]
{rank 0/128} MD step = 87700 step time: 00:00:00.436012 Performance: 26.207 ns/day 0.916 hours/ns 1.517 steps/s 2024-05-08 10:18:55,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 141.99 8770.1 15562 -6792.3 -6792.3 0.00020954 0.00049527 0.0003524 14173 2024-05-08 10:19:31,626 INFO [main.py:798]
{rank 0/128} MD step = 87800 step time: 00:00:00.456092 Performance: 26.214 ns/day 0.916 hours/ns 1.517 steps/s 2024-05-08 10:19:45,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 138.09 8343.9 15135 -6790.8 -6790.8 0.00045717 0.00057146 0.00041907 14179 2024-05-08 10:20:21,180 INFO [main.py:798]
{rank 0/128} MD step = 87900 step time: 00:00:00.459539 Performance: 26.222 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 10:20:34,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 139.77 8451.4 15319 -6867.6 -6867.6 0.00049527 0.0003143 0.00049527 14194 2024-05-08 10:21:25,530 INFO [main.py:798]
{rank 0/128} MD step = 88000 step time: 00:00:00.436669 Performance: 26.222 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 10:21:38,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 137.87 8261 15111 -6850.2 -6850.2 0.00034288 8.5719e-05 0.00049527 14192 2024-05-08 10:22:13,688 INFO [main.py:798]
{rank 0/128} MD step = 88100 step time: 00:00:00.424759 Performance: 26.230 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 10:22:26,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 137.99 8245.5 15123 -6877.9 -6877.9 0.00038097 0.00041907 0.00060003 14227 2024-05-08 10:23:00,287 INFO [main.py:798]
{rank 0/128} MD step = 88200 step time: 00:00:00.390480 Performance: 26.239 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 10:23:09,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 141.38 8705.4 15495 -6790.1 -6790.1 0.00038097 0.00046669 0.00059051 14213 2024-05-08 10:23:45,857 INFO [main.py:798]
{rank 0/128} MD step = 88300 step time: 00:00:00.359027 Performance: 26.248 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 10:23:58,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 137.9 8277.7 15115 -6836.8 -6836.8 0.00038097 0.00032859 0.00049527 14242 2024-05-08 10:24:33,607 INFO [main.py:798]
{rank 0/128} MD step = 88400 step time: 00:00:00.358314 Performance: 26.256 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 10:24:45,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 139.45 8482.7 15283 -6800.6 -6800.6 0.00032383 0.00041907 0.00049527 14285 2024-05-08 10:25:20,456 INFO [main.py:798]
{rank 0/128} MD step = 88500 step time: 00:00:00.357610 Performance: 26.265 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 10:25:34,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 140.28 8574.5 15375 -6800.6 -6800.6 0.00017144 0.00053336 0.00059051 14271 2024-05-08 10:26:09,320 INFO [main.py:798]
{rank 0/128} MD step = 88600 step time: 00:00:00.268437 Performance: 26.272 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 10:26:20,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 140.76 8587.7 15428 -6839.9 -6839.9 0.00054289 0.00045717 0.00041907 14296 2024-05-08 10:27:00,149 INFO [main.py:798]
{rank 0/128} MD step = 88700 step time: 00:00:00.276195 Performance: 26.279 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:27:20,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 139.92 8556.3 15336 -6779.3 -6779.3 0.00022858 0.00022858 0.00041907 14303 2024-05-08 10:27:57,629 INFO [main.py:798]
{rank 0/128} MD step = 88800 step time: 00:00:00.288609 Performance: 26.283 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:28:09,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 140.06 8547.2 15351 -6803.9 -6803.9 0.00032383 0.00045717 0.00053336 14298 2024-05-08 10:28:49,665 INFO [main.py:798]
{rank 0/128} MD step = 88900 step time: 00:00:00.302920 Performance: 26.289 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 10:29:05,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 139.02 8354.6 15237 -6881.9 -6881.9 0.00038097 0.00029525 0.00041907 14331 2024-05-08 10:29:38,012 INFO [main.py:798]
{rank 0/128} MD step = 89000 step time: 00:00:00.313760 Performance: 26.297 ns/day 0.913 hours/ns 1.522 steps/s 2024-05-08 10:29:57,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 140.02 8431.9 15347 -6914.9 -6914.9 0.00041907 0.00041907 0.00045717 14350 2024-05-08 10:30:42,909 INFO [main.py:798]
{rank 0/128} MD step = 89100 step time: 00:00:00.396530 Performance: 26.297 ns/day 0.913 hours/ns 1.522 steps/s 2024-05-08 10:30:53,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 139.27 8448 15264 -6816.2 -6816.2 0.00038097 0.00041907 0.00060956 14363 2024-05-08 10:31:34,213 INFO [main.py:798]
{rank 0/128} MD step = 89200 step time: 00:00:00.336050 Performance: 26.304 ns/day 0.912 hours/ns 1.522 steps/s 2024-05-08 10:31:46,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 138.97 8346.3 15231 -6885 -6885 0.00043812 0.00033335 0.00060956 14384 2024-05-08 10:32:24,300 INFO [main.py:798]
{rank 0/128} MD step = 89300 step time: 00:00:00.361098 Performance: 26.311 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:32:35,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 139.82 8433.3 15324 -6891.1 -6891.1 0.00052384 0.00043812 0.00043812 14380 2024-05-08 10:33:13,332 INFO [main.py:798]
{rank 0/128} MD step = 89400 step time: 00:00:01.410067 Performance: 26.318 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:33:23,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 142.15 8742.2 15580 -6837.6 -6837.6 0.00043812 0.00028573 0.00027621 14407 2024-05-08 10:34:01,613 INFO [main.py:798]
{rank 0/128} MD step = 89500 step time: 00:00:00.357065 Performance: 26.326 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 10:34:14,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 140.64 8549.7 15414 -6864.7 -6864.7 0.00043812 0.00030478 0.00068575 14401 2024-05-08 10:34:51,491 INFO [main.py:798]
{rank 0/128} MD step = 89600 step time: 00:00:00.354310 Performance: 26.333 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:35:02,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 140.14 8530.2 15359 -6829.1 -6829.1 0.00034288 0.00026668 0.00060956 14433 2024-05-08 10:35:35,780 INFO [main.py:798]
{rank 0/128} MD step = 89700 step time: 00:00:00.372510 Performance: 26.343 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 10:35:48,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 138.5 8327.2 15180 -6852.6 -6852.6 0.00028573 0.00040002 0.00040002 14434 2024-05-08 10:36:24,560 INFO [main.py:798]
{rank 0/128} MD step = 89800 step time: 00:00:00.260422 Performance: 26.350 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 10:36:39,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 140.54 8503.1 15404 -6900.8 -6900.8 0.00045717 0.00022858 0.00049527 14444 2024-05-08 10:37:18,970 INFO [main.py:798]
{rank 0/128} MD step = 89900 step time: 00:00:00.285099 Performance: 26.355 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 10:37:32,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 142.02 8775.4 15566 -6790.2 -6790.2 0.00045717 0.00057146 0.00047622 14482 2024-05-08 10:38:12,028 INFO [main.py:798]
{rank 0/128} MD step = 90000 step time: 00:00:00.275848 Performance: 26.361 ns/day 0.910 hours/ns 1.525 steps/s 2024-05-08 10:38:23,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 139.04 8494.1 15239 -6744.5 -6744.5 0.00043812 0.00038097 0.00047622 14511 2024-05-08 10:39:02,453 INFO [main.py:798]
{rank 0/128} MD step = 90100 step time: 00:00:00.283682 Performance: 26.367 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:39:18,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 140.22 8557.7 15368 -6810.4 -6810.4 0.00024763 0.00041907 0.00060956 14545 2024-05-08 10:40:06,847 INFO [main.py:798]
{rank 0/128} MD step = 90200 step time: 00:00:00.283548 Performance: 26.368 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:40:26,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 139.76 8470.5 15318 -6847.3 -6847.3 0.00041907 0.00040002 0.00015239 14543 2024-05-08 10:41:00,012 INFO [main.py:798]
{rank 0/128} MD step = 90300 step time: 00:00:00.355885 Performance: 26.373 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:41:10,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 140.05 8518.7 15350 -6831 -6831 0.00038097 0.00045717 0.00038097 14587 2024-05-08 10:42:19,030 INFO [main.py:798]
{rank 0/128} MD step = 90400 step time: 00:00:00.315323 Performance: 26.367 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:42:38,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 137.73 8175 15095 -6920.2 -6920.2 0.00022858 0.00046669 0.00026668 14592 2024-05-08 10:43:15,168 INFO [main.py:798]
{rank 0/128} MD step = 90500 step time: 00:00:00.323910 Performance: 26.372 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 10:43:28,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 139.31 8362.4 15269 -6906.6 -6906.6 0.00014763 0.00053336 0.00026668 14635 2024-05-08 10:44:03,132 INFO [main.py:798]
{rank 0/128} MD step = 90600 step time: 00:00:00.347436 Performance: 26.379 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 10:44:21,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 136.84 8061.9 14997 -6935.5 -6935.5 0.00026668 0.00045717 0.00038097 14608 2024-05-08 10:44:54,108 INFO [main.py:798]
{rank 0/128} MD step = 90700 step time: 00:00:00.350030 Performance: 26.386 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 10:45:05,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 140.74 8564.6 15426 -6861 -6861 0.00026668 0.00049527 0.00051431 14618 2024-05-08 10:45:40,195 INFO [main.py:798]
{rank 0/128} MD step = 90800 step time: 00:00:00.383571 Performance: 26.394 ns/day 0.909 hours/ns 1.527 steps/s 2024-05-08 10:45:51,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 140.43 8560.5 15392 -6831.1 -6831.1 0.00057146 0.00049527 0.00048574 14625 2024-05-08 10:46:35,042 INFO [main.py:798]
{rank 0/128} MD step = 90900 step time: 00:00:00.412873 Performance: 26.399 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:46:46,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 139.95 8526.6 15338 -6811.9 -6811.9 0.00048574 0.00026668 0.00057146 14631 2024-05-08 10:47:17,873 INFO [main.py:798]
{rank 0/128} MD step = 91000 step time: 00:00:00.334122 Performance: 26.409 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:47:29,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 139.45 8491.3 15284 -6792.8 -6792.8 0.00049527 0.00027621 0.00038097 14646 2024-05-08 10:48:26,452 INFO [main.py:798]
{rank 0/128} MD step = 91100 step time: 00:00:00.373042 Performance: 26.408 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:48:48,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 138.58 8327.9 15188 -6860.3 -6860.3 0.00029764 0.00041907 0.00043812 14655 2024-05-08 10:49:24,066 INFO [main.py:798]
{rank 0/128} MD step = 91200 step time: 00:00:00.311147 Performance: 26.411 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 10:49:35,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 138.96 8351.4 15230 -6878.3 -6878.3 0.00034288 0.00038097 0.00055241 14673 2024-05-08 10:50:10,383 INFO [main.py:798]
{rank 0/128} MD step = 91300 step time: 00:00:00.309970 Performance: 26.420 ns/day 0.908 hours/ns 1.529 steps/s 2024-05-08 10:50:29,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 140.96 8563.7 15449 -6885.3 -6885.3 0.00019049 0.00029049 0.00047622 14684 2024-05-08 10:51:03,408 INFO [main.py:798]
{rank 0/128} MD step = 91400 step time: 00:00:00.328106 Performance: 26.425 ns/day 0.908 hours/ns 1.529 steps/s 2024-05-08 10:51:15,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 139.8 8465 15322 -6857.4 -6857.4 0.00053336 0.00034288 0.00032383 14725 2024-05-08 10:51:52,005 INFO [main.py:798]
{rank 0/128} MD step = 91500 step time: 00:00:00.362989 Performance: 26.433 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 10:52:02,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 140.34 8571.6 15381 -6809.6 -6809.6 0.00045717 0.00029525 0.00048574 14737 2024-05-08 10:52:35,686 INFO [main.py:798]
{rank 0/128} MD step = 91600 step time: 00:00:00.417335 Performance: 26.442 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 10:52:48,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 139.55 8458.5 15295 -6836.1 -6836.1 0.00015239 0.00034288 0.00043812 14753 2024-05-08 10:53:20,176 INFO [main.py:798]
{rank 0/128} MD step = 91700 step time: 00:00:00.334561 Performance: 26.451 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 10:53:31,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 140.58 8589.2 15407 -6818.3 -6818.3 0.00041907 0.00038097 0.0004286 14774 2024-05-08 10:54:05,566 INFO [main.py:798]
{rank 0/128} MD step = 91800 step time: 00:00:00.376326 Performance: 26.460 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 10:54:15,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 139.85 8455.2 15328 -6873 -6873 0.00034288 0.00038097 0.00041907 14786 2024-05-08 10:54:51,081 INFO [main.py:798]
{rank 0/128} MD step = 91900 step time: 00:00:00.358861 Performance: 26.469 ns/day 0.907 hours/ns 1.532 steps/s 2024-05-08 10:55:02,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 140.37 8480.1 15385 -6904.6 -6904.6 0.00045717 0.00032383 0.00040002 14801 2024-05-08 10:55:36,487 INFO [main.py:798]
{rank 0/128} MD step = 92000 step time: 00:00:00.308235 Performance: 26.478 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-08 10:55:46,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 139.02 8370.8 15237 -6866.3 -6866.3 0.00045717 0.00026668 0.00038097 14819 2024-05-08 10:56:22,386 INFO [main.py:798]
{rank 0/128} MD step = 92100 step time: 00:00:00.345593 Performance: 26.486 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:56:32,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 139.76 8455.1 15318 -6862.6 -6862.6 0.00030478 0.00026668 0.00032383 14847 2024-05-08 10:57:08,394 INFO [main.py:798]
{rank 0/128} MD step = 92200 step time: 00:00:00.384905 Performance: 26.495 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:57:18,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 140.96 8609.3 15450 -6840.4 -6840.4 0.00026668 0.00045717 0.00034288 14837 2024-05-08 10:58:06,807 INFO [main.py:798]
{rank 0/128} MD step = 92300 step time: 00:00:00.356995 Performance: 26.498 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 10:58:17,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 139.15 8314.3 15251 -6936.8 -6936.8 0.00040002 0.00059051 0.00060956 14844 2024-05-08 10:58:48,275 INFO [main.py:798]
{rank 0/128} MD step = 92400 step time: 00:00:00.359801 Performance: 26.508 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 10:58:58,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 141.3 8582.1 15486 -6904.3 -6904.3 0.00024763 0.00043812 0.00060956 14850 2024-05-08 10:59:35,852 INFO [main.py:798]
{rank 0/128} MD step = 92500 step time: 00:00:00.316206 Performance: 26.516 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 10:59:48,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 139.61 8507.2 15302 -6794.6 -6794.6 0.00020954 0.00041907 0.00058099 14872 2024-05-08 11:00:25,395 INFO [main.py:798]
{rank 0/128} MD step = 92600 step time: 00:00:00.359593 Performance: 26.523 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 11:00:36,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 142.66 8706.1 15635 -6929.2 -6929.2 0.00045717 0.00029525 0.00057146 14877 2024-05-08 11:01:08,751 INFO [main.py:798]
{rank 0/128} MD step = 92700 step time: 00:00:00.353565 Performance: 26.532 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 11:01:23,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 140.13 8585.1 15359 -6773.5 -6773.5 0.00059051 0.0004286 0.00053336 14892 2024-05-08 11:01:56,384 INFO [main.py:798]
{rank 0/128} MD step = 92800 step time: 00:00:00.331408 Performance: 26.540 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 11:02:08,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 139 8438.3 15234 -6796.2 -6796.2 0.00043812 0.00059051 0.00057146 14920 2024-05-08 11:02:43,757 INFO [main.py:798]
{rank 0/128} MD step = 92900 step time: 00:00:00.315339 Performance: 26.548 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 11:02:57,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 142.33 8769.8 15599 -6829.3 -6829.3 0.00051431 0.00040002 0.00068575 14907 2024-05-08 11:03:32,937 INFO [main.py:798]
{rank 0/128} MD step = 93000 step time: 00:00:00.337414 Performance: 26.555 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-08 11:03:42,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 139.7 8496.8 15311 -6814 -6814 0.00041907 0.00038097 0.00057146 14924 2024-05-08 11:04:23,044 INFO [main.py:798]
{rank 0/128} MD step = 93100 step time: 00:00:00.281925 Performance: 26.561 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-08 11:04:33,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 141.54 8669.9 15513 -6843 -6843 0.00037145 0.00041907 0.00051431 14931 2024-05-08 11:05:08,639 INFO [main.py:798]
{rank 0/128} MD step = 93200 step time: 00:00:00.336816 Performance: 26.570 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 11:05:29,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 140.82 8564.3 15434 -6869.9 -6869.9 0.00034288 0.00026668 0.00051431 14933 2024-05-08 11:06:05,152 INFO [main.py:798]
{rank 0/128} MD step = 93300 step time: 00:00:00.412688 Performance: 26.574 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 11:06:17,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 138.29 8319.9 15157 -6837 -6837 0.00022858 0.00055241 0.00049527 14980 2024-05-08 11:06:49,652 INFO [main.py:798]
{rank 0/128} MD step = 93400 step time: 00:00:00.359463 Performance: 26.583 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 11:07:09,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 140.7 8548.4 15421 -6872.5 -6872.5 0.00036193 0.00053336 0.00053336 14979 2024-05-08 11:07:41,525 INFO [main.py:798]
{rank 0/128} MD step = 93500 step time: 00:00:00.327885 Performance: 26.588 ns/day 0.903 hours/ns 1.539 steps/s 2024-05-08 11:07:58,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 142.24 8725.9 15590 -6864.3 -6864.3 0.00026668 0.00049527 0.00055241 14984 2024-05-08 11:08:34,067 INFO [main.py:798]
{rank 0/128} MD step = 93600 step time: 00:00:00.340954 Performance: 26.594 ns/day 0.902 hours/ns 1.539 steps/s 2024-05-08 11:08:45,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 139.05 8384.6 15240 -6854.9 -6854.9 0.00053336 0.00045717 0.00051431 15020 2024-05-08 11:09:21,029 INFO [main.py:798]
{rank 0/128} MD step = 93700 step time: 00:00:00.322948 Performance: 26.602 ns/day 0.902 hours/ns 1.539 steps/s 2024-05-08 11:09:35,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 139.65 8513.6 15306 -6792.5 -6792.5 0.00032383 0.00038097 0.00041907 15037 2024-05-08 11:10:11,997 INFO [main.py:798]
{rank 0/128} MD step = 93800 step time: 00:00:00.336995 Performance: 26.608 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 11:10:21,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 139.9 8501.1 15333 -6831.7 -6831.7 0.00011429 0.00050479 0.00047622 15044 2024-05-08 11:10:58,307 INFO [main.py:798]
{rank 0/128} MD step = 93900 step time: 00:00:00.298114 Performance: 26.616 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 11:11:10,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 141.6 8754.7 15519 -6764.5 -6764.5 0.00041907 0.00028573 0.00050479 15039 2024-05-08 11:11:46,976 INFO [main.py:798]
{rank 0/128} MD step = 94000 step time: 00:00:00.346241 Performance: 26.623 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 11:12:06,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 141.05 8634.3 15459 -6824.6 -6824.6 0.00053336 0.00038097 0.00041907 15090 2024-05-08 11:12:42,550 INFO [main.py:798]
{rank 0/128} MD step = 94100 step time: 00:00:00.418405 Performance: 26.627 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 11:12:54,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 141.26 8611.9 15483 -6870.9 -6870.9 0.00040002 0.00047622 0.00044764 15118 2024-05-08 11:13:26,543 INFO [main.py:798]
{rank 0/128} MD step = 94200 step time: 00:00:00.368394 Performance: 26.636 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 11:13:37,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 138.19 8267.8 15146 -6878.5 -6878.5 0.00055241 0.00019049 0.00053336 15127 2024-05-08 11:14:13,942 INFO [main.py:798]
{rank 0/128} MD step = 94300 step time: 00:00:00.431757 Performance: 26.644 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 11:14:25,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 140.53 8647.6 15402 -6754.8 -6754.8 0.00038097 0.00022858 0.00045717 15148 2024-05-08 11:15:02,199 INFO [main.py:798]
{rank 0/128} MD step = 94400 step time: 00:00:00.392639 Performance: 26.651 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 11:15:13,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 139.07 8413.1 15242 -6828.9 -6828.9 0.00028573 0.00053336 0.00053336 15154 2024-05-08 11:15:47,433 INFO [main.py:798]
{rank 0/128} MD step = 94500 step time: 00:00:00.401393 Performance: 26.659 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 11:15:57,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 140.96 8516.3 15449 -6933 -6933 0.00019049 0.00049527 0.00060003 15157 2024-05-08 11:16:32,524 INFO [main.py:798]
{rank 0/128} MD step = 94600 step time: 00:00:00.308168 Performance: 26.668 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 11:16:42,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 137.99 8308.2 15124 -6815.7 -6815.7 0.0003905 0.00051431 0.00045717 15195 2024-05-08 11:17:19,789 INFO [main.py:798]
{rank 0/128} MD step = 94700 step time: 00:00:00.376057 Performance: 26.676 ns/day 0.900 hours/ns 1.544 steps/s 2024-05-08 11:17:31,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 139.77 8510 15319 -6808.9 -6808.9 0.00045717 0.00030478 0.00056194 15212 2024-05-08 11:18:05,017 INFO [main.py:798]
{rank 0/128} MD step = 94800 step time: 00:00:00.406873 Performance: 26.684 ns/day 0.899 hours/ns 1.544 steps/s 2024-05-08 11:18:17,227 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 139.32 8497.4 15270 -6772.2 -6772.2 0.00048574 0.00030478 0.00060956 15236 2024-05-08 11:18:51,256 INFO [main.py:798]
{rank 0/128} MD step = 94900 step time: 00:00:00.444184 Performance: 26.692 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 11:19:02,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 139.91 8535 15334 -6799.5 -6799.5 0.00038097 0.00043812 0.00030478 15241 2024-05-08 11:19:36,075 INFO [main.py:798]
{rank 0/128} MD step = 95000 step time: 00:00:00.405136 Performance: 26.701 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 11:19:48,463 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 141.18 8660.1 15473 -6813.2 -6813.2 0.00032383 0.00036193 0.00037145 15247 2024-05-08 11:20:23,541 INFO [main.py:798]
{rank 0/128} MD step = 95100 step time: 00:00:00.298949 Performance: 26.708 ns/day 0.899 hours/ns 1.546 steps/s 2024-05-08 11:20:37,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 138.25 8303.1 15153 -6849.7 -6849.7 0.00041907 0.00040002 0.00043812 15279 2024-05-08 11:21:14,249 INFO [main.py:798]
{rank 0/128} MD step = 95200 step time: 00:00:00.268379 Performance: 26.714 ns/day 0.898 hours/ns 1.546 steps/s 2024-05-08 11:21:35,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 140.64 8598.8 15414 -6815.6 -6815.6 0.00046669 0.0004286 0.00043812 15299 2024-05-08 11:22:11,891 INFO [main.py:798]
{rank 0/128} MD step = 95300 step time: 00:00:00.376098 Performance: 26.717 ns/day 0.898 hours/ns 1.546 steps/s 2024-05-08 11:22:26,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 139.37 8442.2 15275 -6832.9 -6832.9 0.00029525 0.0003143 0.00047622 15308 2024-05-08 11:22:58,939 INFO [main.py:798]
{rank 0/128} MD step = 95400 step time: 00:00:00.337888 Performance: 26.725 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 11:23:10,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 138.77 8318.8 15210 -6890.7 -6890.7 0.00034288 0.00041907 0.00057146 15303 2024-05-08 11:23:47,419 INFO [main.py:798]
{rank 0/128} MD step = 95500 step time: 00:00:00.349037 Performance: 26.732 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 11:23:58,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 140.88 8558.9 15440 -6881.6 -6881.6 5.2384e-05 0.00030478 0.00049527 15340 2024-05-08 11:24:30,208 INFO [main.py:798]
{rank 0/128} MD step = 95600 step time: 00:00:00.307646 Performance: 26.742 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 11:24:42,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 140.36 8603.8 15384 -6779.8 -6779.8 0.00038097 0.00032383 0.00053336 15364 2024-05-08 11:25:19,394 INFO [main.py:798]
{rank 0/128} MD step = 95700 step time: 00:00:00.326538 Performance: 26.748 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 11:25:30,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 137.43 8155.1 15062 -6907.3 -6907.3 0.00027621 0.00028573 0.00059051 15377 2024-05-08 11:26:06,479 INFO [main.py:798]
{rank 0/128} MD step = 95800 step time: 00:00:00.363296 Performance: 26.756 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 11:26:17,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 139.47 8439.7 15286 -6846.4 -6846.4 0.00049527 0.00019049 0.00055241 15377 2024-05-08 11:26:51,857 INFO [main.py:798]
{rank 0/128} MD step = 95900 step time: 00:00:00.401134 Performance: 26.764 ns/day 0.897 hours/ns 1.549 steps/s 2024-05-08 11:27:09,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 136.86 8278.8 15000 -6720.9 -6720.9 0.00053336 0.00057146 0.0003143 15411 2024-05-08 11:27:43,084 INFO [main.py:798]
{rank 0/128} MD step = 96000 step time: 00:00:00.336884 Performance: 26.770 ns/day 0.897 hours/ns 1.549 steps/s 2024-05-08 11:27:54,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 139.3 8433 15268 -6834.7 -6834.7 0.0003905 0.00034288 0.00038097 15388 2024-05-08 11:28:25,136 INFO [main.py:798]
{rank 0/128} MD step = 96100 step time: 00:00:00.288417 Performance: 26.780 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 11:28:35,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 140.81 8589.8 15433 -6843.2 -6843.2 0.00057146 0.00028573 0.00064766 15427 2024-05-08 11:29:11,509 INFO [main.py:798]
{rank 0/128} MD step = 96200 step time: 00:00:00.370992 Performance: 26.787 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 11:29:23,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 140.06 8537.2 15351 -6813.5 -6813.5 0.00034288 0.00030478 0.00049527 15439 2024-05-08 11:29:57,573 INFO [main.py:798]
{rank 0/128} MD step = 96300 step time: 00:00:00.330668 Performance: 26.795 ns/day 0.896 hours/ns 1.551 steps/s 2024-05-08 11:30:09,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 139.58 8424.5 15298 -6873.2 -6873.2 0.0003143 0.00034288 0.00044764 15446 2024-05-08 11:30:44,147 INFO [main.py:798]
{rank 0/128} MD step = 96400 step time: 00:00:00.394272 Performance: 26.803 ns/day 0.895 hours/ns 1.551 steps/s 2024-05-08 11:30:54,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 140.26 8574.4 15372 -6798 -6798 0.00038097 0.00024763 0.00049527 15468 2024-05-08 11:31:28,020 INFO [main.py:798]
{rank 0/128} MD step = 96500 step time: 00:00:00.310320 Performance: 26.812 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 11:31:39,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 141.85 8649.3 15547 -6898 -6898 0.00034288 0.00024763 0.00053336 15474 2024-05-08 11:32:14,313 INFO [main.py:798]
{rank 0/128} MD step = 96600 step time: 00:00:00.442456 Performance: 26.820 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 11:32:25,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 138.95 8363.2 15229 -6865.4 -6865.4 0.00045717 0.00026668 0.00038097 15494 2024-05-08 11:33:00,268 INFO [main.py:798]
{rank 0/128} MD step = 96700 step time: 00:00:00.373813 Performance: 26.828 ns/day 0.895 hours/ns 1.553 steps/s 2024-05-08 11:33:11,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 140.32 8591 15379 -6787.9 -6787.9 0.00041907 0.00046669 0.00034288 15524 2024-05-08 11:33:47,026 INFO [main.py:798]
{rank 0/128} MD step = 96800 step time: 00:00:00.372051 Performance: 26.835 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-08 11:33:59,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 139.94 8445.6 15337 -6891.6 -6891.6 0.00047622 9.5243e-05 0.00059051 15521 2024-05-08 11:34:31,224 INFO [main.py:798]
{rank 0/128} MD step = 96900 step time: 00:00:00.344944 Performance: 26.844 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-08 11:34:52,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 139.16 8414.9 15252 -6837.2 -6837.2 0.00038097 0.00034288 0.00038097 15526 2024-05-08 11:35:29,597 INFO [main.py:798]
{rank 0/128} MD step = 97000 step time: 00:00:00.388088 Performance: 26.847 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:35:42,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 140.69 8550.9 15419 -6868.6 -6868.6 0.00022858 0.00030478 0.00041907 15577 2024-05-08 11:36:17,045 INFO [main.py:798]
{rank 0/128} MD step = 97100 step time: 00:00:00.313816 Performance: 26.854 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:36:28,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 140.88 8711.6 15440 -6728.8 -6728.8 0.00015239 0.00049527 0.00045717 15600 2024-05-08 11:37:10,534 INFO [main.py:798]
{rank 0/128} MD step = 97200 step time: 00:00:00.303619 Performance: 26.859 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:37:38,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 138.97 8443 15231 -6787.8 -6787.8 0.00034288 0.00053336 0.00041907 15626 2024-05-08 11:38:13,636 INFO [main.py:798]
{rank 0/128} MD step = 97300 step time: 00:00:00.344934 Performance: 26.859 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 11:38:28,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 140.37 8620 15384 -6764.2 -6764.2 0.00029525 0.00047622 0.00057146 15648 2024-05-08 11:39:00,391 INFO [main.py:798]
{rank 0/128} MD step = 97400 step time: 00:00:00.319930 Performance: 26.867 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:39:21,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 141.23 8539.9 15479 -6938.9 -6938.9 0.00057146 0.00049527 0.00049527 15641 2024-05-08 11:39:57,312 INFO [main.py:798]
{rank 0/128} MD step = 97500 step time: 00:00:00.339505 Performance: 26.870 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:40:08,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 140.49 8550.2 15398 -6847.8 -6847.8 0.00038097 0.00037145 0.0004286 15648 2024-05-08 11:40:42,133 INFO [main.py:798]
{rank 0/128} MD step = 97600 step time: 00:00:00.337755 Performance: 26.878 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 11:40:52,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 141.11 8579.9 15466 -6886.4 -6886.4 0.00060956 0.00051431 0.00053336 15668 2024-05-08 11:41:29,325 INFO [main.py:798]
{rank 0/128} MD step = 97700 step time: 00:00:00.391349 Performance: 26.885 ns/day 0.893 hours/ns 1.556 steps/s 2024-05-08 11:41:42,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 141.5 8682.9 15508 -6825.4 -6825.4 0.00030478 0.00015239 0.00053336 15701 2024-05-08 11:42:17,772 INFO [main.py:798]
{rank 0/128} MD step = 97800 step time: 00:00:00.305535 Performance: 26.892 ns/day 0.892 hours/ns 1.556 steps/s 2024-05-08 11:42:29,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 140.6 8587.9 15410 -6821.9 -6821.9 0.00030478 0.00038097 0.00060956 15712 2024-05-08 11:43:05,889 INFO [main.py:798]
{rank 0/128} MD step = 97900 step time: 00:00:00.377143 Performance: 26.899 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:43:17,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 137.84 8256.4 15108 -6851.5 -6851.5 0.00034288 0.00038097 0.00049527 15720 2024-05-08 11:43:53,216 INFO [main.py:798]
{rank 0/128} MD step = 98000 step time: 00:00:00.337561 Performance: 26.906 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:44:04,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 141.46 8635.2 15504 -6869.3 -6869.3 0.00041907 0.00056194 0.00041907 15719 2024-05-08 11:44:40,743 INFO [main.py:798]
{rank 0/128} MD step = 98100 step time: 00:00:00.395776 Performance: 26.914 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 11:45:02,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 139.38 8441.3 15276 -6834.9 -6834.9 0.00022858 0.00040002 0.00045717 15760 2024-05-08 11:45:36,286 INFO [main.py:798]
{rank 0/128} MD step = 98200 step time: 00:00:00.385215 Performance: 26.917 ns/day 0.892 hours/ns 1.558 steps/s 2024-05-08 11:45:48,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 140.22 8465.5 15368 -6902.5 -6902.5 0.00022858 0.00030478 0.00057146 15764 2024-05-08 11:46:21,117 INFO [main.py:798]
{rank 0/128} MD step = 98300 step time: 00:00:00.377876 Performance: 26.925 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-08 11:46:31,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 140.41 8448.4 15389 -6941 -6941 0.00053336 0.00050479 0.00049527 15762 2024-05-08 11:47:07,854 INFO [main.py:798]
{rank 0/128} MD step = 98400 step time: 00:00:00.318839 Performance: 26.933 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 11:47:20,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 139.9 8450.4 15333 -6882.7 -6882.7 0.00019049 0.00047622 0.00043812 15789 2024-05-08 11:47:55,680 INFO [main.py:798]
{rank 0/128} MD step = 98500 step time: 00:00:00.301511 Performance: 26.940 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 11:48:06,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 139.28 8433.9 15266 -6831.9 -6831.9 0.00041907 0.00034288 0.00038097 15840 2024-05-08 11:48:42,212 INFO [main.py:798]
{rank 0/128} MD step = 98600 step time: 00:00:00.322674 Performance: 26.947 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 11:48:51,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 138.76 8386.1 15208 -6822.1 -6822.1 0.00026668 0.00050479 0.00051431 15843 2024-05-08 11:49:29,347 INFO [main.py:798]
{rank 0/128} MD step = 98700 step time: 00:00:00.339710 Performance: 26.955 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:49:40,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 138.66 8345 15197 -6852.1 -6852.1 0.00043812 0.00034288 0.00045717 15850 2024-05-08 11:50:18,965 INFO [main.py:798]
{rank 0/128} MD step = 98800 step time: 00:00:00.398983 Performance: 26.961 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 11:50:32,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 140.12 8465 15357 -6892.2 -6892.2 0.00015239 0.00038097 0.00041907 15841 2024-05-08 11:51:08,525 INFO [main.py:798]
{rank 0/128} MD step = 98900 step time: 00:00:00.424801 Performance: 26.967 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 11:51:26,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 140.83 8603 15435 -6832.4 -6832.4 0.00053336 0.00038097 0.00057146 15880 2024-05-08 11:51:56,567 INFO [main.py:798]
{rank 0/128} MD step = 99000 step time: 00:00:00.295765 Performance: 26.974 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 11:52:10,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 140.86 8602.5 15438 -6835.9 -6835.9 0.00047622 0.00038097 0.00045717 15885 2024-05-08 11:52:45,659 INFO [main.py:798]
{rank 0/128} MD step = 99100 step time: 00:00:00.285186 Performance: 26.980 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 11:53:02,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 139.91 8504.8 15334 -6829.3 -6829.3 0.00020001 0.00047622 0.00080005 15910 2024-05-08 11:53:37,194 INFO [main.py:798]
{rank 0/128} MD step = 99200 step time: 00:00:00.406013 Performance: 26.985 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 11:53:48,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 141.75 8700 15536 -6836.3 -6836.3 0.00022858 0.00032383 0.00041907 15913 2024-05-08 11:54:19,065 INFO [main.py:798]
{rank 0/128} MD step = 99300 step time: 00:00:00.345692 Performance: 26.995 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 11:54:33,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 139.92 8475.6 15335 -6859.7 -6859.7 0.00020954 0.00043812 0.00053336 15924 2024-05-08 11:55:07,107 INFO [main.py:798]
{rank 0/128} MD step = 99400 step time: 00:00:00.321629 Performance: 27.002 ns/day 0.889 hours/ns 1.563 steps/s 2024-05-08 11:55:16,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 140.01 8407.8 15345 -6937.5 -6937.5 0.00049527 0.00040955 0.00041907 15930 2024-05-08 11:55:54,162 INFO [main.py:798]
{rank 0/128} MD step = 99500 step time: 00:00:00.346100 Performance: 27.009 ns/day 0.889 hours/ns 1.563 steps/s 2024-05-08 11:56:04,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 138.07 8271.4 15133 -6861.8 -6861.8 0.00032383 7.6195e-05 0.00040002 15969 2024-05-08 11:56:40,819 INFO [main.py:798]
{rank 0/128} MD step = 99600 step time: 00:00:00.340810 Performance: 27.016 ns/day 0.888 hours/ns 1.563 steps/s 2024-05-08 11:56:50,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 139.46 8473.4 15285 -6811.4 -6811.4 0.00055241 0.00045717 0.00055241 15979 2024-05-08 11:57:27,760 INFO [main.py:798]
{rank 0/128} MD step = 99700 step time: 00:00:00.415555 Performance: 27.023 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 11:57:41,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 139.66 8496.7 15307 -6810.5 -6810.5 0.00026668 0.00030478 0.00038097 16000 2024-05-08 11:58:16,020 INFO [main.py:798]
{rank 0/128} MD step = 99800 step time: 00:00:00.410234 Performance: 27.030 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 11:58:29,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 139.38 8402.1 15276 -6874.1 -6874.1 0.0003524 0.00045717 0.00057146 16037 2024-05-08 11:59:02,579 INFO [main.py:798]
{rank 0/128} MD step = 99900 step time: 00:00:00.378150 Performance: 27.037 ns/day 0.888 hours/ns 1.565 steps/s 2024-05-08 11:59:16,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 137.55 8252.1 15075 -6823.1 -6823.1 0.00034288 0.00045717 0.00045717 16041 2024-05-08 11:59:44,060 INFO [main.py:798]
{rank 0/128} MD step = 100000 step time: 00:00:00.263623 Performance: 27.047 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-08 11:59:55,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 140.8 8515.3 15432 -6916.9 -6916.9 0.00030478 0.00026668 0.00041907 16046 2024-05-08 12:00:29,052 INFO [main.py:798]
{rank 0/128} MD step = 100100 step time: 00:00:00.325212 Performance: 27.055 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:00:44,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 138.72 8398.6 15204 -6805.7 -6805.7 0.00027621 0.00026668 0.00034288 16080 2024-05-08 12:01:17,349 INFO [main.py:798]
{rank 0/128} MD step = 100200 step time: 00:00:00.315510 Performance: 27.061 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:01:29,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 140.51 8575.5 15400 -6824.2 -6824.2 0.00030478 7.6195e-05 0.00053336 16077 2024-05-08 12:02:06,628 INFO [main.py:798]
{rank 0/128} MD step = 100300 step time: 00:00:00.372544 Performance: 27.068 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 12:02:19,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 139.49 8483.9 15288 -6804.5 -6804.5 0.00041907 0.00022858 0.00038097 16101 2024-05-08 12:02:55,923 INFO [main.py:798]
{rank 0/128} MD step = 100400 step time: 00:00:00.402821 Performance: 27.074 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:03:13,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 138.72 8313.1 15204 -6890.8 -6890.8 0.00052384 0.00049527 0.00053336 16124 2024-05-08 12:03:49,498 INFO [main.py:798]
{rank 0/128} MD step = 100500 step time: 00:00:00.363807 Performance: 27.078 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:04:05,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 139.17 8399 15253 -6854.4 -6854.4 0.00030478 0.00030478 0.00049527 16147 2024-05-08 12:04:44,414 INFO [main.py:798]
{rank 0/128} MD step = 100600 step time: 00:00:00.400052 Performance: 27.082 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 12:04:59,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 140.59 8658.6 15409 -6750.4 -6750.4 0.00049527 0.00049527 0.00058099 16160 2024-05-08 12:05:35,090 INFO [main.py:798]
{rank 0/128} MD step = 100700 step time: 00:00:00.388470 Performance: 27.087 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 12:05:47,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 142.78 8837.2 15648 -6811.2 -6811.2 0.00032383 0.00053336 0.00041907 16188 2024-05-08 12:06:17,626 INFO [main.py:798]
{rank 0/128} MD step = 100800 step time: 00:00:00.320647 Performance: 27.096 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 12:06:27,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 141.78 8699.2 15540 -6840.5 -6840.5 0.00028573 0.00041907 0.00047622 16213 2024-05-08 12:07:05,093 INFO [main.py:798]
{rank 0/128} MD step = 100900 step time: 00:00:00.320109 Performance: 27.103 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 12:07:17,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 139.7 8528.6 15311 -6782.6 -6782.6 0.00055241 0.00055241 0.00049527 16247 2024-05-08 12:07:53,028 INFO [main.py:798]
{rank 0/128} MD step = 101000 step time: 00:00:00.312561 Performance: 27.110 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 12:08:03,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 137.31 8303.8 15050 -6746 -6746 0.00041907 3.8097e-05 0.00043812 16255 2024-05-08 12:08:39,579 INFO [main.py:798]
{rank 0/128} MD step = 101100 step time: 00:00:00.362094 Performance: 27.117 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 12:08:53,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 139.98 8506.7 15342 -6835.1 -6835.1 0.00045717 0.00034288 0.00052384 16266 2024-05-08 12:09:30,175 INFO [main.py:798]
{rank 0/128} MD step = 101200 step time: 00:00:00.381061 Performance: 27.123 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 12:09:45,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 139.93 8539.7 15336 -6796.3 -6796.3 0.00030478 0.00038097 0.00038097 16263 2024-05-08 12:10:19,981 INFO [main.py:798]
{rank 0/128} MD step = 101300 step time: 00:00:00.394032 Performance: 27.128 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 12:10:36,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 139.16 8495.1 15252 -6756.6 -6756.6 0.00040002 0.00036193 0.00057146 16307 2024-05-08 12:11:11,475 INFO [main.py:798]
{rank 0/128} MD step = 101400 step time: 00:00:00.409217 Performance: 27.134 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 12:11:22,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 140.65 8525.9 15416 -6889.6 -6889.6 0.00050479 0.00026668 0.00057146 16284 2024-05-08 12:11:52,254 INFO [main.py:798]
{rank 0/128} MD step = 101500 step time: 00:00:00.285283 Performance: 27.143 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 12:12:04,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 138.16 8345.2 15142 -6796.9 -6796.9 0.00028573 0.00041907 0.0004286 16313 2024-05-08 12:12:41,426 INFO [main.py:798]
{rank 0/128} MD step = 101600 step time: 00:00:00.356135 Performance: 27.149 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 12:12:58,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 139.93 8575.3 15336 -6761.1 -6761.1 0.00032383 0.00022858 0.00029525 16345 2024-05-08 12:13:30,511 INFO [main.py:798]
{rank 0/128} MD step = 101700 step time: 00:00:00.325519 Performance: 27.155 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 12:13:40,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 142.56 8876.5 15624 -6747.7 -6747.7 0.00049527 0.00053336 0.00041431 16343 2024-05-08 12:14:17,141 INFO [main.py:798]
{rank 0/128} MD step = 101800 step time: 00:00:00.317026 Performance: 27.163 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-08 12:14:27,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 139.93 8504.6 15336 -6831.5 -6831.5 0.0003524 1.9049e-05 0.00038097 16344 2024-05-08 12:15:03,379 INFO [main.py:798]
{rank 0/128} MD step = 101900 step time: 00:00:00.367909 Performance: 27.170 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-08 12:15:16,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 137.98 8236.7 15123 -6886.4 -6886.4 0.00038097 0.00026668 0.00051431 16386 2024-05-08 12:15:53,062 INFO [main.py:798]
{rank 0/128} MD step = 102000 step time: 00:00:00.366919 Performance: 27.176 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:16:02,764 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 141.12 8704.9 15467 -6762 -6762 0.00030478 0.00040002 0.00051431 16417 2024-05-08 12:16:37,051 INFO [main.py:798]
{rank 0/128} MD step = 102100 step time: 00:00:00.297975 Performance: 27.184 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:16:50,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 140.48 8544.7 15397 -6852.5 -6852.5 0.00047622 0.00043812 0.00068575 16415 2024-05-08 12:17:26,679 INFO [main.py:798]
{rank 0/128} MD step = 102200 step time: 00:00:00.329864 Performance: 27.190 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 12:17:36,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 141.47 8680.6 15505 -6824.6 -6824.6 0.00026668 0.00044764 0.00060956 16442 2024-05-08 12:18:06,536 INFO [main.py:798]
{rank 0/128} MD step = 102300 step time: 00:00:00.316514 Performance: 27.200 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 12:18:15,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 141.41 8597.1 15499 -6901.5 -6901.5 0.00038097 0.00040002 0.00043812 16461 2024-05-08 12:18:57,241 INFO [main.py:798]
{rank 0/128} MD step = 102400 step time: 00:00:00.343237 Performance: 27.205 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 12:19:09,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 139.87 8437.2 15330 -6893.2 -6893.2 0.0003524 0.00041907 0.00060956 16491 2024-05-08 12:19:44,650 INFO [main.py:798]
{rank 0/128} MD step = 102500 step time: 00:00:00.342789 Performance: 27.212 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 12:19:55,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 140.87 8585.1 15439 -6853.9 -6853.9 0.00038097 0.00032383 0.00053336 16513 2024-05-08 12:20:30,031 INFO [main.py:798]
{rank 0/128} MD step = 102600 step time: 00:00:00.336491 Performance: 27.219 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 12:20:41,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 139.81 8501.5 15323 -6821.4 -6821.4 0.00034288 0.00060956 0.00060956 16549 2024-05-08 12:21:17,948 INFO [main.py:798]
{rank 0/128} MD step = 102700 step time: 00:00:00.313365 Performance: 27.226 ns/day 0.882 hours/ns 1.576 steps/s 2024-05-08 12:21:32,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 140.62 8585.7 15412 -6826.6 -6826.6 0.00034288 0.00024049 0.00034288 16547 2024-05-08 12:22:09,858 INFO [main.py:798]
{rank 0/128} MD step = 102800 step time: 00:00:00.317184 Performance: 27.231 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 12:22:21,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 138.92 8261.4 15226 -6964.3 -6964.3 0.00032383 0.00043812 0.00048574 16543 2024-05-08 12:22:58,035 INFO [main.py:798]
{rank 0/128} MD step = 102900 step time: 00:00:00.349007 Performance: 27.237 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 12:23:09,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 141.28 8796.7 15484 -6687.4 -6687.4 0.00049527 0.00040002 0.0005286 16567 2024-05-08 12:23:45,118 INFO [main.py:798]
{rank 0/128} MD step = 103000 step time: 00:00:00.389788 Performance: 27.244 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:23:57,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 138.9 8453.3 15224 -6770.6 -6770.6 0.00049527 3.8097e-05 0.00041907 16574 2024-05-08 12:24:32,932 INFO [main.py:798]
{rank 0/128} MD step = 103100 step time: 00:00:00.394650 Performance: 27.250 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:24:45,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 141.39 8676.6 15496 -6819.8 -6819.8 0.00036193 0.00044764 0.00043812 16573 2024-05-08 12:25:20,824 INFO [main.py:798]
{rank 0/128} MD step = 103200 step time: 00:00:00.415082 Performance: 27.257 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 12:25:31,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 140.11 8533.3 15357 -6823.3 -6823.3 0.00049527 0.00022858 0.0003524 16614 2024-05-08 12:26:07,467 INFO [main.py:798]
{rank 0/128} MD step = 103300 step time: 00:00:00.373974 Performance: 27.264 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:26:20,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 140.29 8426.9 15376 -6948.8 -6948.8 0.00043812 0.00040002 0.00041907 16605 2024-05-08 12:26:55,262 INFO [main.py:798]
{rank 0/128} MD step = 103400 step time: 00:00:00.401383 Performance: 27.270 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:27:25,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 142.24 8708.5 15590 -6881 -6881 0.00049527 0.0004286 0.00057146 16629 2024-05-08 12:28:04,055 INFO [main.py:798]
{rank 0/128} MD step = 103500 step time: 00:00:00.420204 Performance: 27.268 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:28:11,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 140.46 8503.3 15395 -6891.7 -6891.7 0.00030478 0.00041907 0.00041907 16681 2024-05-08 12:28:49,194 INFO [main.py:798]
{rank 0/128} MD step = 103600 step time: 00:00:00.323835 Performance: 27.276 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 12:28:59,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 140.42 8609 15391 -6781.5 -6781.5 0.00053336 0.00034288 0.00060956 16684 2024-05-08 12:29:37,458 INFO [main.py:798]
{rank 0/128} MD step = 103700 step time: 00:00:00.379242 Performance: 27.282 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-08 12:29:47,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 139.8 8573 15322 -6749.4 -6749.4 0.00045717 0.00030478 0.00040002 16704 2024-05-08 12:30:23,811 INFO [main.py:798]
{rank 0/128} MD step = 103800 step time: 00:00:00.412075 Performance: 27.289 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-08 12:30:39,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 139.22 8457.2 15258 -6801 -6801 0.00030478 0.00024763 0.00060956 16730 2024-05-08 12:31:20,928 INFO [main.py:798]
{rank 0/128} MD step = 103900 step time: 00:00:00.363523 Performance: 27.291 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-08 12:31:31,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 137.11 8197.9 15028 -6829.7 -6829.7 0.00030478 0.00015239 0.00041907 16730 2024-05-08 12:32:06,513 INFO [main.py:798]
{rank 0/128} MD step = 104000 step time: 00:00:00.363449 Performance: 27.299 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 12:32:17,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 139.05 8467.2 15240 -6772.7 -6772.7 0.00026668 0.00049527 0.00030478 16747 2024-05-08 12:32:54,211 INFO [main.py:798]
{rank 0/128} MD step = 104100 step time: 00:00:00.378446 Performance: 27.305 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 12:33:11,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 139.79 8470.7 15321 -6850 -6850 0.00015239 0.00040002 0.00038097 16756 2024-05-08 12:33:47,185 INFO [main.py:798]
{rank 0/128} MD step = 104200 step time: 00:00:00.346577 Performance: 27.309 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 12:33:56,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 142.88 8824.5 15659 -6834.9 -6834.9 0.00053336 0.00038097 0.00041907 16784 2024-05-08 12:34:25,342 INFO [main.py:798]
{rank 0/128} MD step = 104300 step time: 00:00:00.302501 Performance: 27.320 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-08 12:34:37,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 140.14 8595.6 15360 -6763.9 -6763.9 0.00022858 0.00045717 0.00033335 16809 2024-05-08 12:35:09,564 INFO [main.py:798]
{rank 0/128} MD step = 104400 step time: 00:00:00.381099 Performance: 27.328 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-08 12:35:23,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 138.92 8385.6 15226 -6840.2 -6840.2 0.00047622 0.00028573 0.00050479 16808 2024-05-08 12:35:58,466 INFO [main.py:798]
{rank 0/128} MD step = 104500 step time: 00:00:00.344412 Performance: 27.334 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 12:36:09,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 139.02 8412.6 15237 -6823.9 -6823.9 0.00043812 0.00028573 0.00045717 16814 2024-05-08 12:36:44,216 INFO [main.py:798]
{rank 0/128} MD step = 104600 step time: 00:00:00.338905 Performance: 27.341 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 12:36:53,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 139.58 8446.3 15298 -6851.5 -6851.5 0.00045717 0.00049527 0.00053336 16848 2024-05-08 12:37:29,688 INFO [main.py:798]
{rank 0/128} MD step = 104700 step time: 00:00:00.334529 Performance: 27.348 ns/day 0.878 hours/ns 1.583 steps/s 2024-05-08 12:37:40,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 139.18 8388.2 15254 -6866 -6866 0.00038097 0.00041907 0.00051431 16849 2024-05-08 12:38:15,435 INFO [main.py:798]
{rank 0/128} MD step = 104800 step time: 00:00:00.310412 Performance: 27.355 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 12:38:25,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 138.68 8426.8 15200 -6772.9 -6772.9 0.00040002 0.00034288 0.00040478 16877 2024-05-08 12:39:03,347 INFO [main.py:798]
{rank 0/128} MD step = 104900 step time: 00:00:00.339228 Performance: 27.362 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 12:39:18,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 138.06 8276.9 15132 -6854.7 -6854.7 0.00032383 0.00034288 0.00045717 16885 2024-05-08 12:39:53,548 INFO [main.py:798]
{rank 0/128} MD step = 105000 step time: 00:00:00.360233 Performance: 27.367 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 12:40:05,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 141.69 8768.2 15530 -6761.5 -6761.5 0.00055241 0.00047622 0.00045717 16879 2024-05-08 12:40:36,416 INFO [main.py:798]
{rank 0/128} MD step = 105100 step time: 00:00:00.298695 Performance: 27.375 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 12:40:46,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 141.07 8617.2 15461 -6843.7 -6843.7 0.00051431 0.00019049 0.00047146 16909 2024-05-08 12:41:23,916 INFO [main.py:798]
{rank 0/128} MD step = 105200 step time: 00:00:00.394190 Performance: 27.382 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 12:41:34,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 140.99 8674.1 15453 -6778.7 -6778.7 0.00030478 0.00058575 0.00049527 16951 2024-05-08 12:42:09,984 INFO [main.py:798]
{rank 0/128} MD step = 105300 step time: 00:00:00.401767 Performance: 27.389 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 12:42:23,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 140.72 8596.3 15424 -6827.4 -6827.4 0.00049527 0.00028573 0.00040002 16942 2024-05-08 12:42:57,693 INFO [main.py:798]
{rank 0/128} MD step = 105400 step time: 00:00:00.390356 Performance: 27.395 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 12:43:08,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 140.06 8479.9 15350 -6870.5 -6870.5 0.00043812 0.00038097 0.00038097 16940 2024-05-08 12:43:42,297 INFO [main.py:798]
{rank 0/128} MD step = 105500 step time: 00:00:00.425746 Performance: 27.403 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 12:43:58,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 139.8 8458.1 15322 -6863.7 -6863.7 0.00050479 0.00038097 0.00053336 17005 2024-05-08 12:44:31,140 INFO [main.py:798]
{rank 0/128} MD step = 105600 step time: 00:00:00.367221 Performance: 27.409 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 12:44:48,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 138.85 8338.5 15218 -6879.8 -6879.8 0.00051908 0.00040955 0.00059051 16997 2024-05-08 12:45:22,964 INFO [main.py:798]
{rank 0/128} MD step = 105700 step time: 00:00:00.373093 Performance: 27.413 ns/day 0.875 hours/ns 1.586 steps/s 2024-05-08 12:45:36,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 140.6 8549.5 15410 -6860.5 -6860.5 0.00034288 0.00049527 0.00059051 17009 2024-05-08 12:46:10,660 INFO [main.py:798]
{rank 0/128} MD step = 105800 step time: 00:00:00.284202 Performance: 27.420 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 12:46:22,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 138.54 8434 15184 -6749.9 -6749.9 0.00045717 0.00022858 0.00030478 17026 2024-05-08 12:46:52,635 INFO [main.py:798]
{rank 0/128} MD step = 105900 step time: 00:00:00.347240 Performance: 27.428 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 12:47:10,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 140.41 8529.5 15389 -6859.3 -6859.3 0.00041907 0.00051431 0.00045717 17050 2024-05-08 12:47:45,986 INFO [main.py:798]
{rank 0/128} MD step = 106000 step time: 00:00:00.356042 Performance: 27.432 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 12:48:01,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 139.85 8446.6 15328 -6881.6 -6881.6 0.00020954 0.00045717 0.00030478 17043 2024-05-08 12:48:36,607 INFO [main.py:798]
{rank 0/128} MD step = 106100 step time: 00:00:00.371373 Performance: 27.437 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 12:48:48,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 138.46 8327.7 15175 -6847.6 -6847.6 0.00026668 0.00019049 0.00049527 17095 2024-05-08 12:49:21,846 INFO [main.py:798]
{rank 0/128} MD step = 106200 step time: 00:00:00.349212 Performance: 27.445 ns/day 0.874 hours/ns 1.588 steps/s 2024-05-08 12:49:34,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 142.3 8686.1 15597 -6910.5 -6910.5 0.00034288 0.00053336 0.00048098 17070 2024-05-08 12:50:12,266 INFO [main.py:798]
{rank 0/128} MD step = 106300 step time: 00:00:00.371027 Performance: 27.450 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 12:50:27,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 140.07 8512.6 15352 -6839.6 -6839.6 0.0003905 0.00030478 0.00038097 17097 2024-05-08 12:51:00,518 INFO [main.py:798]
{rank 0/128} MD step = 106400 step time: 00:00:00.386834 Performance: 27.456 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 12:51:11,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 139.98 8541.6 15342 -6800.1 -6800.1 0.00038097 0.00055241 0.00041907 17113 2024-05-08 12:51:46,070 INFO [main.py:798]
{rank 0/128} MD step = 106500 step time: 00:00:00.401482 Performance: 27.463 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 12:51:58,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 140.58 8524.2 15408 -6883.8 -6883.8 0.00030478 0.00038097 0.00041907 17124 2024-05-08 12:52:29,504 INFO [main.py:798]
{rank 0/128} MD step = 106600 step time: 00:00:00.375065 Performance: 27.471 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-08 12:52:51,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 137.97 8285.1 15121 -6836.4 -6836.4 0.00019049 0.00041907 0.00045717 17151 2024-05-08 12:53:23,353 INFO [main.py:798]
{rank 0/128} MD step = 106700 step time: 00:00:00.323036 Performance: 27.475 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-08 12:53:36,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 138.3 8280 15158 -6877.9 -6877.9 0.00034288 0.00030002 0.00038097 17138 2024-05-08 12:54:12,396 INFO [main.py:798]
{rank 0/128} MD step = 106800 step time: 00:00:00.323114 Performance: 27.480 ns/day 0.873 hours/ns 1.590 steps/s 2024-05-08 12:54:23,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 139.69 8424.5 15311 -6886 -6886 0.00034288 0.00026668 0.00041907 17175 2024-05-08 12:54:58,575 INFO [main.py:798]
{rank 0/128} MD step = 106900 step time: 00:00:00.321054 Performance: 27.487 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 12:55:09,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 141.62 8709.3 15522 -6812.4 -6812.4 0.00019049 0.00049527 0.00049527 17192 2024-05-08 12:55:45,532 INFO [main.py:798]
{rank 0/128} MD step = 107000 step time: 00:00:00.361717 Performance: 27.494 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 12:55:56,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 138.79 8422.9 15212 -6789.2 -6789.2 9.5243e-05 0.00049527 0.00047622 17224 2024-05-08 12:56:31,644 INFO [main.py:798]
{rank 0/128} MD step = 107100 step time: 00:00:00.330267 Performance: 27.500 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 12:56:47,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 142.43 8767.7 15611 -6843.3 -6843.3 0.00049527 0.00049527 0.00053336 17211 2024-05-08 12:57:23,308 INFO [main.py:798]
{rank 0/128} MD step = 107200 step time: 00:00:00.293351 Performance: 27.505 ns/day 0.873 hours/ns 1.592 steps/s 2024-05-08 12:57:37,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 140.75 8568.6 15427 -6858.1 -6858.1 0.00055241 0.00034288 0.00059051 17269 2024-05-08 12:58:10,557 INFO [main.py:798]
{rank 0/128} MD step = 107300 step time: 00:00:00.328964 Performance: 27.511 ns/day 0.872 hours/ns 1.592 steps/s 2024-05-08 12:58:25,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 141.64 8645.6 15524 -6878.2 -6878.2 0.00040002 0.00041907 0.00045717 17259 2024-05-08 12:59:01,261 INFO [main.py:798]
{rank 0/128} MD step = 107400 step time: 00:00:00.357568 Performance: 27.516 ns/day 0.872 hours/ns 1.592 steps/s 2024-05-08 12:59:14,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 139.72 8536 15314 -6777.6 -6777.6 0.00026668 0.00057146 0.00015239 17316 2024-05-08 12:59:50,110 INFO [main.py:798]
{rank 0/128} MD step = 107500 step time: 00:00:00.386257 Performance: 27.522 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:00:04,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 140.53 8544.8 15402 -6857.1 -6857.1 0.00043812 0.00038097 0.00048098 17322 2024-05-08 13:00:39,392 INFO [main.py:798]
{rank 0/128} MD step = 107600 step time: 00:00:00.389058 Performance: 27.527 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:00:52,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 142.31 8773.4 15597 -6823.8 -6823.8 0.00030478 0.00043812 0.0007048 17355 2024-05-08 13:01:24,972 INFO [main.py:798]
{rank 0/128} MD step = 107700 step time: 00:00:00.352803 Performance: 27.534 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 13:01:36,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 141.17 8551.8 15473 -6920.7 -6920.7 0.00045717 0.00047622 0.00053336 17359 2024-05-08 13:02:09,028 INFO [main.py:798]
{rank 0/128} MD step = 107800 step time: 00:00:00.301432 Performance: 27.542 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 13:02:18,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 138.93 8387.7 15227 -6839.3 -6839.3 0.00046193 0.00031907 0.00045717 17396 2024-05-08 13:02:55,620 INFO [main.py:798]
{rank 0/128} MD step = 107900 step time: 00:00:00.374107 Performance: 27.549 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 13:03:09,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 139.62 8396.7 15303 -6906.4 -6906.4 0.00045717 0.00047622 0.00072385 17392 2024-05-08 13:03:40,919 INFO [main.py:798]
{rank 0/128} MD step = 108000 step time: 00:00:00.295114 Performance: 27.556 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:03:57,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 138.4 8309.4 15169 -6859.4 -6859.4 0.00043812 0.00030478 0.00049527 17428 2024-05-08 13:04:31,733 INFO [main.py:798]
{rank 0/128} MD step = 108100 step time: 00:00:00.352266 Performance: 27.561 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:04:41,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 140.49 8553.4 15398 -6844.2 -6844.2 0.00041907 0.00024763 0.00051431 17454 2024-05-08 13:05:15,708 INFO [main.py:798]
{rank 0/128} MD step = 108200 step time: 00:00:00.295690 Performance: 27.568 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 13:05:29,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 140.58 8587 15408 -6821.2 -6821.2 0.00022858 0.00038097 0.00046669 17474 2024-05-08 13:06:04,662 INFO [main.py:798]
{rank 0/128} MD step = 108300 step time: 00:00:00.309482 Performance: 27.574 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:06:15,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 140.25 8541.1 15372 -6831 -6831 0.00030478 0.00032383 0.00053336 17477 2024-05-08 13:06:55,006 INFO [main.py:798]
{rank 0/128} MD step = 108400 step time: 00:00:01.148572 Performance: 27.579 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:07:04,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 142.26 8714.9 15592 -6877.1 -6877.1 0.00044764 0.00036193 0.00040002 17486 2024-05-08 13:07:43,448 INFO [main.py:798]
{rank 0/128} MD step = 108500 step time: 00:00:00.303081 Performance: 27.585 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 13:07:54,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 142.99 8865.1 15672 -6807.3 -6807.3 0.00034288 0.00015239 0.00057146 17503 2024-05-08 13:08:29,945 INFO [main.py:798]
{rank 0/128} MD step = 108600 step time: 00:00:00.363828 Performance: 27.591 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 13:08:40,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 140.46 8546.8 15394 -6847.5 -6847.5 0.00027621 0.00038097 0.00049527 17522 2024-05-08 13:09:16,238 INFO [main.py:798]
{rank 0/128} MD step = 108700 step time: 00:00:00.313807 Performance: 27.598 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 13:09:23,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 142.26 8760.5 15592 -6831 -6831 0.00041907 0.00032383 0.00053336 17555 2024-05-08 13:09:59,363 INFO [main.py:798]
{rank 0/128} MD step = 108800 step time: 00:00:00.356562 Performance: 27.606 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 13:10:11,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 138.97 8443.1 15232 -6788.6 -6788.6 0.00022858 0.00045717 0.00036193 17553 2024-05-08 13:10:49,840 INFO [main.py:798]
{rank 0/128} MD step = 108900 step time: 00:00:00.394894 Performance: 27.611 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 13:11:03,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 137.46 8220.4 15066 -6845.4 -6845.4 0.00049527 0.00041907 0.00024763 17585 2024-05-08 13:11:37,623 INFO [main.py:798]
{rank 0/128} MD step = 109000 step time: 00:00:00.414065 Performance: 27.617 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 13:11:54,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 140.03 8498.9 15347 -6848.4 -6848.4 0.00024763 0.00030478 0.00060956 17590 2024-05-08 13:12:26,331 INFO [main.py:798]
{rank 0/128} MD step = 109100 step time: 00:00:00.363880 Performance: 27.622 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 13:12:41,512 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 140.83 8653 15435 -6782.3 -6782.3 0.00030478 0.00040002 0.00045717 17600 2024-05-08 13:13:15,230 INFO [main.py:798]
{rank 0/128} MD step = 109200 step time: 00:00:00.356870 Performance: 27.628 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 13:13:29,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 140.58 8633.4 15408 -6774.5 -6774.5 0.00022858 0.00022858 0.00059051 17624 2024-05-08 13:14:01,952 INFO [main.py:798]
{rank 0/128} MD step = 109300 step time: 00:00:00.313899 Performance: 27.634 ns/day 0.868 hours/ns 1.599 steps/s 2024-05-08 13:14:15,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 138.33 8316 15161 -6845.2 -6845.2 0.00038097 0.00051431 0.00041907 17648 2024-05-08 13:14:52,120 INFO [main.py:798]
{rank 0/128} MD step = 109400 step time: 00:00:00.299011 Performance: 27.639 ns/day 0.868 hours/ns 1.599 steps/s 2024-05-08 13:15:05,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 141.7 8707.8 15530 -6822.6 -6822.6 0.00038097 0.00034288 0.00045717 17656 2024-05-08 13:15:36,399 INFO [main.py:798]
{rank 0/128} MD step = 109500 step time: 00:00:00.381677 Performance: 27.646 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:15:44,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 141.13 8597.1 15468 -6871.4 -6871.4 0.00043336 0.00047622 0.00057146 17660 2024-05-08 13:16:21,415 INFO [main.py:798]
{rank 0/128} MD step = 109600 step time: 00:00:00.331595 Performance: 27.653 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 13:16:31,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 139.01 8443.9 15235 -6791.5 -6791.5 0.0004286 0.00045717 0.00037621 17683 2024-05-08 13:17:09,715 INFO [main.py:798]
{rank 0/128} MD step = 109700 step time: 00:00:00.318831 Performance: 27.659 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 13:17:23,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 140.05 8504.2 15350 -6845.3 -6845.3 0.00041907 0.00047622 0.00043812 17704 2024-05-08 13:18:01,065 INFO [main.py:798]
{rank 0/128} MD step = 109800 step time: 00:00:00.332685 Performance: 27.664 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 13:18:13,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 140.22 8475.5 15368 -6892.6 -6892.6 0.00045717 0.00041907 0.00040002 17729 2024-05-08 13:18:49,031 INFO [main.py:798]
{rank 0/128} MD step = 109900 step time: 00:00:00.365623 Performance: 27.670 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-08 13:19:01,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 139.88 8524.5 15331 -6806.4 -6806.4 0.00016191 0.00030478 0.00036193 17737 2024-05-08 13:19:36,022 INFO [main.py:798]
{rank 0/128} MD step = 110000 step time: 00:00:00.367613 Performance: 27.676 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:19:50,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 139.17 8446.3 15253 -6806.8 -6806.8 0.00041907 0.00041907 0.00038097 17739 2024-05-08 13:20:26,329 INFO [main.py:798]
{rank 0/128} MD step = 110100 step time: 00:00:00.417426 Performance: 27.681 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:20:40,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 140.04 8611.1 15349 -6737.7 -6737.7 0.00030478 0.00050479 0.00049527 17774 2024-05-08 13:21:11,101 INFO [main.py:798]
{rank 0/128} MD step = 110200 step time: 00:00:00.385051 Performance: 27.688 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 13:21:23,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 138.37 8300.7 15165 -6864.5 -6864.5 0.00038097 0.00051431 0.00060003 17787 2024-05-08 13:21:56,158 INFO [main.py:798]
{rank 0/128} MD step = 110300 step time: 00:00:00.296705 Performance: 27.695 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-08 13:22:08,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 137.97 8233.2 15122 -6888.9 -6888.9 0.00024763 0.00020954 0.00057146 17805 2024-05-08 13:22:45,426 INFO [main.py:798]
{rank 0/128} MD step = 110400 step time: 00:00:00.348467 Performance: 27.700 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:23:02,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 141.4 8638.9 15498 -6858.7 -6858.7 0.00043812 0.00037145 0.00044764 17825 2024-05-08 13:23:35,824 INFO [main.py:798]
{rank 0/128} MD step = 110500 step time: 00:00:00.344118 Performance: 27.705 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 13:23:47,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 139.72 8461.2 15313 -6852.2 -6852.2 0.00034288 0.00049527 0.00041907 17816 2024-05-08 13:24:18,967 INFO [main.py:798]
{rank 0/128} MD step = 110600 step time: 00:00:00.340681 Performance: 27.713 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:24:30,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 140.82 8554.6 15434 -6879.6 -6879.6 -4.7622e-05 0.00030478 0.00055241 17831 2024-05-08 13:25:06,314 INFO [main.py:798]
{rank 0/128} MD step = 110700 step time: 00:00:00.394762 Performance: 27.719 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:25:18,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 139.87 8425.3 15330 -6905 -6905 0.00030478 0.0002524 0.00036193 17824 2024-05-08 13:25:50,959 INFO [main.py:798]
{rank 0/128} MD step = 110800 step time: 00:00:00.369790 Performance: 27.726 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 13:26:02,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 140.07 8444.5 15352 -6907.6 -6907.6 0.00038097 0.00053336 0.00052384 17868 2024-05-08 13:26:36,364 INFO [main.py:798]
{rank 0/128} MD step = 110900 step time: 00:00:00.329899 Performance: 27.732 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 13:26:49,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 141.61 8753.1 15520 -6767.2 -6767.2 0.00049527 0.00040002 0.00053336 17897 2024-05-08 13:27:21,574 INFO [main.py:798]
{rank 0/128} MD step = 111000 step time: 00:00:00.261389 Performance: 27.739 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 13:27:34,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 139.39 8448.3 15277 -6828.8 -6828.8 0.00041907 0.00045717 0.00056194 17891 2024-05-08 13:28:10,153 INFO [main.py:798]
{rank 0/128} MD step = 111100 step time: 00:00:00.323184 Performance: 27.745 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 13:28:18,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 139.83 8526.6 15326 -6799.1 -6799.1 0.00045717 0.00034288 0.00049527 17924 2024-05-08 13:28:57,235 INFO [main.py:798]
{rank 0/128} MD step = 111200 step time: 00:00:00.310990 Performance: 27.751 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 13:29:11,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 140.53 8600.8 15402 -6801.4 -6801.4 0.00045717 0.00051431 0.00057146 17921 2024-05-08 13:29:49,135 INFO [main.py:798]
{rank 0/128} MD step = 111300 step time: 00:00:00.346792 Performance: 27.755 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 13:30:00,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 140.65 8566.5 15416 -6849.3 -6849.3 0.00028573 0.00053336 0.00038097 17930 2024-05-08 13:30:36,367 INFO [main.py:798]
{rank 0/128} MD step = 111400 step time: 00:00:00.391307 Performance: 27.761 ns/day 0.865 hours/ns 1.607 steps/s 2024-05-08 13:30:49,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 140.71 8524.8 15422 -6897.3 -6897.3 0.00054289 0.00026668 0.00036193 17947 2024-05-08 13:31:27,080 INFO [main.py:798]
{rank 0/128} MD step = 111500 step time: 00:00:00.348138 Performance: 27.766 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:31:38,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 140.02 8522.7 15346 -6823.5 -6823.5 0.00038097 0.00013334 0.00064766 17977 2024-05-08 13:32:16,328 INFO [main.py:798]
{rank 0/128} MD step = 111600 step time: 00:00:00.418385 Performance: 27.771 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:32:31,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 139.32 8456.2 15270 -6813.7 -6813.7 0.00026668 0.00049527 0.00053336 18013 2024-05-08 13:33:01,731 INFO [main.py:798]
{rank 0/128} MD step = 111700 step time: 00:00:00.330094 Performance: 27.778 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 13:33:14,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 139.16 8355 15253 -6897.6 -6897.6 0.00032383 0.00045717 0.00034288 18018 2024-05-08 13:33:48,336 INFO [main.py:798]
{rank 0/128} MD step = 111800 step time: 00:00:00.324776 Performance: 27.784 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 13:34:05,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 138.21 8285.2 15148 -6862.6 -6862.6 0.00032383 0.00033335 0.00032383 18037 2024-05-08 13:34:39,179 INFO [main.py:798]
{rank 0/128} MD step = 111900 step time: 00:00:00.348633 Performance: 27.788 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 13:34:53,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 140.67 8637.9 15417 -6779.4 -6779.4 0.00022858 0.0004286 0.00053336 18055 2024-05-08 13:35:27,211 INFO [main.py:798]
{rank 0/128} MD step = 112000 step time: 00:00:00.345140 Performance: 27.794 ns/day 0.863 hours/ns 1.608 steps/s 2024-05-08 13:35:35,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 140.73 8609 15425 -6815.7 -6815.7 0.00049527 0.00038097 0.00045717 18052 2024-05-08 13:36:09,721 INFO [main.py:798]
{rank 0/128} MD step = 112100 step time: 00:00:00.380415 Performance: 27.802 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:36:21,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 138.87 8327.3 15220 -6892.7 -6892.7 0.00036193 0.00041907 0.00038097 18052 2024-05-08 13:36:53,528 INFO [main.py:798]
{rank 0/128} MD step = 112200 step time: 00:00:00.314812 Performance: 27.809 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:37:07,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 139.96 8493.7 15340 -6846.2 -6846.2 0.00043812 0.00060956 0.00060956 18107 2024-05-08 13:37:41,706 INFO [main.py:798]
{rank 0/128} MD step = 112300 step time: 00:00:00.351166 Performance: 27.815 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:37:55,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 138.25 8430.3 15152 -6721.7 -6721.7 0.00053336 0.00041907 0.00047622 18114 2024-05-08 13:38:28,918 INFO [main.py:798]
{rank 0/128} MD step = 112400 step time: 00:00:00.355619 Performance: 27.821 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:38:43,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 142.15 8765.3 15580 -6814.9 -6814.9 0.00038097 0.00040955 0.00049527 18119 2024-05-08 13:39:15,080 INFO [main.py:798]
{rank 0/128} MD step = 112500 step time: 00:00:00.307959 Performance: 27.827 ns/day 0.862 hours/ns 1.610 steps/s 2024-05-08 13:40:41,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 142.52 8748.8 15621 -6871.8 -6871.8 0.00051431 0.00047622 0.00062861 18131 2024-05-08 13:41:17,100 INFO [main.py:798]
{rank 0/128} MD step = 112600 step time: 00:00:00.276598 Performance: 27.803 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:41:29,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 139.89 8524.5 15332 -6807.6 -6807.6 0.00043812 0.00045717 0.00046669 18135 2024-05-08 13:42:03,538 INFO [main.py:798]
{rank 0/128} MD step = 112700 step time: 00:00:00.354559 Performance: 27.809 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 13:42:21,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 140.77 8580.8 15428 -6847.2 -6847.2 0.00030478 0.00038097 0.00053336 18187 2024-05-08 13:42:58,068 INFO [main.py:798]
{rank 0/128} MD step = 112800 step time: 00:00:00.289731 Performance: 27.812 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:43:11,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 141.63 8717.6 15523 -6805.7 -6805.7 0.00040002 0.00024763 0.00030478 18199 2024-05-08 13:43:45,639 INFO [main.py:798]
{rank 0/128} MD step = 112900 step time: 00:00:00.291222 Performance: 27.818 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:43:58,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 137.91 8314.5 15115 -6800.5 -6800.5 0.00041907 0.00051431 0.00038097 18197 2024-05-08 13:44:35,579 INFO [main.py:798]
{rank 0/128} MD step = 113000 step time: 00:00:00.270814 Performance: 27.823 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 13:44:47,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 140.97 8632.7 15450 -6817.4 -6817.4 0.00055241 0.00026668 0.00044764 18226 2024-05-08 13:45:26,611 INFO [main.py:798]
{rank 0/128} MD step = 113100 step time: 00:00:00.291167 Performance: 27.827 ns/day 0.862 hours/ns 1.610 steps/s 2024-05-08 13:45:36,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 140.24 8568.9 15371 -6801.7 -6801.7 0.00030478 8.5719e-05 0.00053336 18271 2024-05-08 13:46:14,314 INFO [main.py:798]
{rank 0/128} MD step = 113200 step time: 00:00:00.358456 Performance: 27.833 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 13:46:25,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 138.13 8295.7 15139 -6843.1 -6843.1 0.00041907 0.00041907 0.00033335 18277 2024-05-08 13:46:58,055 INFO [main.py:798]
{rank 0/128} MD step = 113300 step time: 00:00:00.378578 Performance: 27.840 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 13:47:05,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 138.97 8336.1 15231 -6895 -6895 0.00026668 0.00018096 0.00049527 18287 2024-05-08 13:47:43,325 INFO [main.py:798]
{rank 0/128} MD step = 113400 step time: 00:00:00.322798 Performance: 27.847 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 13:47:53,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 140.4 8530.7 15388 -6857.3 -6857.3 0.00041907 0.00049527 0.00043812 18324 2024-05-08 13:48:29,385 INFO [main.py:798]
{rank 0/128} MD step = 113500 step time: 00:00:00.321314 Performance: 27.853 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 13:48:42,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 137.11 8193.8 15027 -6833.2 -6833.2 0.00028573 0.00041907 0.00053336 18310 2024-05-08 13:49:17,081 INFO [main.py:798]
{rank 0/128} MD step = 113600 step time: 00:00:00.293262 Performance: 27.859 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-08 13:49:32,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 141.4 8723.5 15497 -6773.8 -6773.8 0.00013334 0.00028573 0.00051431 18352 2024-05-08 13:50:10,970 INFO [main.py:798]
{rank 0/128} MD step = 113700 step time: 00:00:00.286244 Performance: 27.862 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-08 13:50:20,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 141.28 8633.4 15484 -6850.9 -6850.9 0.00049527 0.00038097 0.00043812 18368 2024-05-08 13:50:56,733 INFO [main.py:798]
{rank 0/128} MD step = 113800 step time: 00:00:00.372452 Performance: 27.869 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 13:51:11,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 142.18 8666.8 15583 -6916.1 -6916.1 0.00049527 0.00026668 0.00038097 18356 2024-05-08 13:51:45,442 INFO [main.py:798]
{rank 0/128} MD step = 113900 step time: 00:00:00.386227 Performance: 27.874 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 13:52:01,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 139.78 8490.8 15320 -6829.5 -6829.5 0.00030478 0.00045241 0.00045717 18383 2024-05-08 13:52:30,499 INFO [main.py:798]
{rank 0/128} MD step = 114000 step time: 00:00:00.309522 Performance: 27.881 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 13:52:45,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 139.46 8350.1 15285 -6934.5 -6934.5 0.00036193 0.00041907 0.00053336 18398 2024-05-08 13:53:20,005 INFO [main.py:798]
{rank 0/128} MD step = 114100 step time: 00:00:00.372999 Performance: 27.886 ns/day 0.861 hours/ns 1.614 steps/s 2024-05-08 13:53:31,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 138 8363.9 15124 -6760.5 -6760.5 0.00041907 0.00032383 0.00026668 18451 2024-05-08 13:54:07,714 INFO [main.py:798]
{rank 0/128} MD step = 114200 step time: 00:00:00.370062 Performance: 27.891 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 13:54:20,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 140.2 8501.1 15366 -6864.9 -6864.9 0.00040002 0.00043812 0.00026668 18459 2024-05-08 13:54:53,900 INFO [main.py:798]
{rank 0/128} MD step = 114300 step time: 00:00:00.392313 Performance: 27.897 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 13:55:07,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 137.32 8290 15051 -6760.9 -6760.9 0.00032383 0.00032383 0.00053336 18466 2024-05-08 13:55:42,112 INFO [main.py:798]
{rank 0/128} MD step = 114400 step time: 00:00:00.387931 Performance: 27.903 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 13:55:56,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 139.53 8552.9 15293 -6739.8 -6739.8 0.00049527 0.00034288 0.00041907 18475 2024-05-08 13:56:28,821 INFO [main.py:798]
{rank 0/128} MD step = 114500 step time: 00:00:00.417564 Performance: 27.909 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 13:56:46,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 140.85 8661.7 15437 -6775.7 -6775.7 0.00038097 0.00047622 0.00036193 18501 2024-05-08 13:57:20,883 INFO [main.py:798]
{rank 0/128} MD step = 114600 step time: 00:00:00.430734 Performance: 27.913 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 13:57:34,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 139.04 8452.3 15239 -6786.6 -6786.6 0.00015239 0.00030478 0.00049527 18508 2024-05-08 13:58:07,067 INFO [main.py:798]
{rank 0/128} MD step = 114700 step time: 00:00:00.318388 Performance: 27.919 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 13:58:22,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 141.26 8588.5 15483 -6894 -6894 0.00038097 0.0003905 0.00058099 18515 2024-05-08 13:58:54,909 INFO [main.py:798]
{rank 0/128} MD step = 114800 step time: 00:00:00.282863 Performance: 27.924 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 13:59:10,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 141.45 8669.6 15503 -6833.1 -6833.1 0.00045717 0.00019049 0.00043812 18551 2024-05-08 13:59:49,159 INFO [main.py:798]
{rank 0/128} MD step = 114900 step time: 00:00:00.292771 Performance: 27.927 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 14:00:00,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 139.48 8416.7 15287 -6870.2 -6870.2 0.00015239 0.00041907 0.00038097 18576 2024-05-08 14:00:35,742 INFO [main.py:798]
{rank 0/128} MD step = 115000 step time: 00:00:00.305063 Performance: 27.933 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:00:50,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 137.65 8305.6 15087 -6780.9 -6780.9 0.00040002 0.00030478 0.00041907 18583 2024-05-08 14:01:24,018 INFO [main.py:798]
{rank 0/128} MD step = 115100 step time: 00:00:00.279427 Performance: 27.939 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:01:35,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 141.17 8605.9 15473 -6867.1 -6867.1 0.00038097 0.00053336 0.00038097 18607 2024-05-08 14:02:13,506 INFO [main.py:798]
{rank 0/128} MD step = 115200 step time: 00:00:00.308933 Performance: 27.944 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 14:02:23,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 140.91 8528.5 15444 -6915.1 -6915.1 0.00019049 0.00041907 0.00050479 18616 2024-05-08 14:02:57,738 INFO [main.py:798]
{rank 0/128} MD step = 115300 step time: 00:00:00.321132 Performance: 27.950 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 14:03:08,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 137.54 8273 15075 -6801.7 -6801.7 0.00038097 0.00020954 0.00041907 18632 2024-05-08 14:03:54,424 INFO [main.py:798]
{rank 0/128} MD step = 115400 step time: 00:00:00.529541 Performance: 27.952 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 14:04:05,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 138.39 8351.8 15168 -6816.4 -6816.4 0.00047622 0.00036193 0.00036193 18650 2024-05-08 14:04:33,385 INFO [main.py:798]
{rank 0/128} MD step = 115500 step time: 00:00:00.297799 Performance: 27.961 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 14:04:44,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 140.07 8390.3 15352 -6961.3 -6961.3 0.00019049 0.00019049 0.00057146 18665 2024-05-08 14:05:19,324 INFO [main.py:798]
{rank 0/128} MD step = 115600 step time: 00:00:00.293080 Performance: 27.968 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 14:05:37,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 141.97 8733.8 15560 -6826.7 -6826.7 0.00046669 0.00053336 0.00045717 18700 2024-05-08 14:06:10,906 INFO [main.py:798]
{rank 0/128} MD step = 115700 step time: 00:00:00.335345 Performance: 27.972 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:06:23,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 138.33 8268.6 15161 -6892.3 -6892.3 0.00015239 0.00068575 0.00057146 18698 2024-05-08 14:06:58,124 INFO [main.py:798]
{rank 0/128} MD step = 115800 step time: 00:00:00.289298 Performance: 27.977 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:07:06,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 139.28 8441.5 15266 -6824.1 -6824.1 0.00049527 0.00053336 0.00054289 18741 2024-05-08 14:07:42,327 INFO [main.py:798]
{rank 0/128} MD step = 115900 step time: 00:00:00.280994 Performance: 27.984 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 14:07:53,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 139.33 8468.4 15270 -6802 -6802 0.00033811 0.00026668 0.00030478 18746 2024-05-08 14:08:29,127 INFO [main.py:798]
{rank 0/128} MD step = 116000 step time: 00:00:00.313857 Performance: 27.990 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 14:08:39,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 138.94 8380.8 15228 -6847.1 -6847.1 0.00045717 0.00022858 0.00055241 18776 2024-05-08 14:09:15,002 INFO [main.py:798]
{rank 0/128} MD step = 116100 step time: 00:00:00.382292 Performance: 27.996 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 14:09:26,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 141.83 8756.7 15545 -6787.9 -6787.9 0.00034764 0.00054289 0.00060956 18773 2024-05-08 14:09:58,120 INFO [main.py:798]
{rank 0/128} MD step = 116200 step time: 00:00:00.270902 Performance: 28.003 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:10:10,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 139.6 8484.2 15301 -6816.6 -6816.6 0.00060956 0.00034288 0.00051431 18780 2024-05-08 14:10:47,576 INFO [main.py:798]
{rank 0/128} MD step = 116300 step time: 00:00:00.287086 Performance: 28.008 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:10:59,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 141.59 8607.2 15518 -6910.9 -6910.9 0.00041907 0.00030478 0.00045717 18790 2024-05-08 14:11:38,039 INFO [main.py:798]
{rank 0/128} MD step = 116400 step time: 00:00:00.377176 Performance: 28.013 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:11:49,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 141.35 8545.9 15492 -6945.9 -6945.9 0.00026668 0.00055241 0.00047622 18807 2024-05-08 14:12:23,144 INFO [main.py:798]
{rank 0/128} MD step = 116500 step time: 00:00:00.390878 Performance: 28.019 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 14:12:36,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 143.35 8920.4 15711 -6791 -6791 0.00038097 0.00042383 0.00029525 18845 2024-05-08 14:13:08,226 INFO [main.py:798]
{rank 0/128} MD step = 116600 step time: 00:00:00.319923 Performance: 28.026 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:13:20,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 140.58 8561.4 15408 -6846.7 -6846.7 0.00034288 0.00055241 0.00059051 18841 2024-05-08 14:14:00,678 INFO [main.py:798]
{rank 0/128} MD step = 116700 step time: 00:00:00.407373 Performance: 28.029 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:14:15,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 141.82 8625.6 15543 -6917.7 -6917.7 0.00049527 0.00019049 0.00064766 18870 2024-05-08 14:14:46,083 INFO [main.py:798]
{rank 0/128} MD step = 116800 step time: 00:00:00.273299 Performance: 28.035 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 14:15:04,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 140.33 8545.6 15380 -6834.6 -6834.6 0.00048574 0.00034288 0.00060956 18874 2024-05-08 14:15:36,943 INFO [main.py:798]
{rank 0/128} MD step = 116900 step time: 00:00:00.308980 Performance: 28.040 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:15:53,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 136.8 8163.2 14994 -6830.6 -6830.6 0.00049527 0.00038097 0.00051431 18918 2024-05-08 14:16:28,539 INFO [main.py:798]
{rank 0/128} MD step = 117000 step time: 00:00:00.323074 Performance: 28.044 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:16:45,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 140.2 8565.7 15366 -6799.9 -6799.9 0.00038097 0.00022858 0.00040002 18938 2024-05-08 14:17:18,607 INFO [main.py:798]
{rank 0/128} MD step = 117100 step time: 00:00:00.279113 Performance: 28.048 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:17:33,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 140.06 8487.4 15351 -6863.8 -6863.8 0.00060956 0.00041907 0.00051431 18947 2024-05-08 14:18:14,740 INFO [main.py:798]
{rank 0/128} MD step = 117200 step time: 00:00:00.374003 Performance: 28.050 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 14:18:26,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 139.82 8518.1 15325 -6806.8 -6806.8 0.00015239 0.00051431 0.00051431 18962 2024-05-08 14:19:01,249 INFO [main.py:798]
{rank 0/128} MD step = 117300 step time: 00:00:00.368573 Performance: 28.056 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:19:15,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 137.27 8189 15045 -6855.7 -6855.7 9.5243e-05 0.00047622 0.00045717 18950 2024-05-08 14:19:51,946 INFO [main.py:798]
{rank 0/128} MD step = 117400 step time: 00:00:00.346229 Performance: 28.060 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:20:04,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 140.46 8578.6 15395 -6816.1 -6816.1 0.00034288 0.00051431 0.00053336 18992 2024-05-08 14:20:38,092 INFO [main.py:798]
{rank 0/128} MD step = 117500 step time: 00:00:00.400639 Performance: 28.066 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 14:20:53,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 141.28 8568.3 15484 -6915.8 -6915.8 0.00051431 0.00022858 0.00053336 19013 2024-05-08 14:21:26,075 INFO [main.py:798]
{rank 0/128} MD step = 117600 step time: 00:00:00.328072 Performance: 28.072 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:21:36,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 139.73 8472.8 15314 -6841.4 -6841.4 0.00049527 0.00044764 0.00055241 19012 2024-05-08 14:22:12,660 INFO [main.py:798]
{rank 0/128} MD step = 117700 step time: 00:00:00.395821 Performance: 28.077 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:22:27,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 140.17 8511.1 15363 -6851.5 -6851.5 0.00051431 0.00051431 0.00046669 19047 2024-05-08 14:23:01,714 INFO [main.py:798]
{rank 0/128} MD step = 117800 step time: 00:00:00.384823 Performance: 28.082 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 14:23:14,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 139.42 8506.4 15281 -6774.2 -6774.2 0.00053336 0.00049527 0.00053336 19093 2024-05-08 14:23:46,592 INFO [main.py:798]
{rank 0/128} MD step = 117900 step time: 00:00:00.411075 Performance: 28.089 ns/day 0.854 hours/ns 1.625 steps/s 2024-05-08 14:24:04,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 136.29 8044 14938 -6893.6 -6893.6 0.00053336 0.00046669 0.00053336 19078 2024-05-08 14:24:40,927 INFO [main.py:798]
{rank 0/128} MD step = 118000 step time: 00:00:00.480722 Performance: 28.091 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:24:51,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 139.85 8513.4 15328 -6814.7 -6814.7 0.00038097 0.00038097 0.00045717 19082 2024-05-08 14:25:26,058 INFO [main.py:798]
{rank 0/128} MD step = 118100 step time: 00:00:00.403135 Performance: 28.098 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:25:42,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 139.61 8448 15302 -6853.9 -6853.9 0.00041907 0.00041907 0.00053336 19101 2024-05-08 14:26:15,549 INFO [main.py:798]
{rank 0/128} MD step = 118200 step time: 00:00:00.326706 Performance: 28.102 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 14:26:26,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 139.11 8423.5 15246 -6822.6 -6822.6 0.00043812 0.00026668 0.00034288 19146 2024-05-08 14:27:01,958 INFO [main.py:798]
{rank 0/128} MD step = 118300 step time: 00:00:00.365213 Performance: 28.108 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 14:27:13,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 140.81 8632 15433 -6801.4 -6801.4 0.00041907 0.00018096 0.00026668 19140 2024-05-08 14:27:46,633 INFO [main.py:798]
{rank 0/128} MD step = 118400 step time: 00:00:00.322795 Performance: 28.115 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 14:27:59,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 137.49 8202.5 15070 -6867 -6867 0.0003143 0.00030478 0.00041907 19149 2024-05-08 14:28:38,088 INFO [main.py:798]
{rank 0/128} MD step = 118500 step time: 00:00:00.380479 Performance: 28.119 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 14:28:49,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 140.29 8494.5 15376 -6881.8 -6881.8 0.00041669 0.00036193 0.00045717 19179 2024-05-08 14:29:22,760 INFO [main.py:798]
{rank 0/128} MD step = 118600 step time: 00:00:00.388271 Performance: 28.125 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:29:35,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 140.15 8477.2 15361 -6883.4 -6883.4 0.00032383 0.00049527 0.00049527 19180 2024-05-08 14:30:07,935 INFO [main.py:798]
{rank 0/128} MD step = 118700 step time: 00:00:00.371189 Performance: 28.131 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:30:20,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 140.78 8564 15430 -6865.6 -6865.6 0.00038097 0.00036193 0.00041907 19192 2024-05-08 14:30:54,335 INFO [main.py:798]
{rank 0/128} MD step = 118800 step time: 00:00:00.354365 Performance: 28.137 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 14:31:08,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 140.26 8509.3 15373 -6863.2 -6863.2 0.00034288 0.00038097 0.00050479 19227 2024-05-08 14:31:45,546 INFO [main.py:798]
{rank 0/128} MD step = 118900 step time: 00:00:00.381659 Performance: 28.141 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 14:31:56,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 139.16 8378.9 15252 -6872.9 -6872.9 0.00032383 0.00038097 0.00049527 19235 2024-05-08 14:32:31,005 INFO [main.py:798]
{rank 0/128} MD step = 119000 step time: 00:00:00.321205 Performance: 28.147 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 14:32:41,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 138.17 8345.4 15144 -6798.7 -6798.7 0.00045717 0.00057146 0.00043812 19266 2024-05-08 14:33:17,152 INFO [main.py:798]
{rank 0/128} MD step = 119100 step time: 00:00:00.288723 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 14:33:27,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 138.45 8283.6 15174 -6890.7 -6890.7 0.00045717 0.00049527 0.00038097 19251 2024-05-08 14:34:04,556 INFO [main.py:798]
{rank 0/128} MD step = 119200 step time: 00:00:00.322671 Performance: 28.158 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 14:34:15,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 141.05 8546.6 15459 -6912.4 -6912.4 0.00022858 0.00019049 0.00060956 19274 2024-05-08 14:34:51,204 INFO [main.py:798]
{rank 0/128} MD step = 119300 step time: 00:00:00.432742 Performance: 28.164 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 14:35:04,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 139.86 8563.6 15329 -6765 -6765 0.00030478 0.00032383 0.00043812 19275 2024-05-08 14:35:34,248 INFO [main.py:798]
{rank 0/128} MD step = 119400 step time: 00:00:00.387554 Performance: 28.171 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 14:35:53,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 141.12 8559.6 15466 -6906.9 -6906.9 0.00038097 0.0003905 0.00059051 19294 2024-05-08 14:36:25,165 INFO [main.py:798]
{rank 0/128} MD step = 119500 step time: 00:00:00.365300 Performance: 28.175 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 14:36:44,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 138.85 8401.8 15218 -6816.2 -6816.2 0.00022858 0.00053336 0.00034288 19319 2024-05-08 14:37:19,731 INFO [main.py:798]
{rank 0/128} MD step = 119600 step time: 00:00:00.418252 Performance: 28.178 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 14:37:42,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 138.79 8297.9 15212 -6913.9 -6913.9 0.00045717 0.00057146 0.00041907 19321 2024-05-08 14:38:16,003 INFO [main.py:798]
{rank 0/128} MD step = 119700 step time: 00:00:00.383743 Performance: 28.180 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 14:38:31,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 143.26 8887.3 15701 -6813.8 -6813.8 0.00038097 0.00038097 0.00047622 19345 2024-05-08 14:39:03,113 INFO [main.py:798]
{rank 0/128} MD step = 119800 step time: 00:00:00.282294 Performance: 28.185 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 14:39:16,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 139.76 8524.4 15318 -6793.3 -6793.3 0.00059051 0.00036193 0.00046669 19336 2024-05-08 14:39:51,068 INFO [main.py:798]
{rank 0/128} MD step = 119900 step time: 00:00:00.381844 Performance: 28.190 ns/day 0.851 hours/ns 1.631 steps/s 2024-05-08 14:40:09,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 139.55 8463.8 15295 -6830.9 -6830.9 0.00045717 0.00041907 0.00044764 19357 2024-05-08 14:40:38,228 INFO [main.py:798]
{rank 0/128} MD step = 120000 step time: 00:00:00.371094 Performance: 28.196 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:40:51,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 141.06 8706.3 15461 -6754.5 -6754.5 0.00041907 0.00041907 0.00034288 19379 2024-05-08 14:41:25,872 INFO [main.py:798]
{rank 0/128} MD step = 120100 step time: 00:00:00.291914 Performance: 28.201 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:41:38,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 140.1 8589.5 15356 -6766.1 -6766.1 0.00043812 0.00043812 0.0007048 19391 2024-05-08 14:42:14,924 INFO [main.py:798]
{rank 0/128} MD step = 120200 step time: 00:00:00.363773 Performance: 28.206 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:42:27,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 142.01 8624.5 15565 -6940.5 -6940.5 0.00038097 0.00040002 0.00041907 19386 2024-05-08 14:43:01,721 INFO [main.py:798]
{rank 0/128} MD step = 120300 step time: 00:00:00.281805 Performance: 28.211 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 14:43:20,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 139.3 8453.1 15267 -6814.3 -6814.3 0.00053336 0.00056194 0.00034288 19425 2024-05-08 14:43:56,465 INFO [main.py:798]
{rank 0/128} MD step = 120400 step time: 00:00:00.382607 Performance: 28.214 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 14:45:04,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 140.03 8487.2 15348 -6860.4 -6860.4 0.00022858 0.00034288 0.00041907 19428 2024-05-08 14:45:35,522 INFO [main.py:798]
{rank 0/128} MD step = 120500 step time: 00:00:00.391337 Performance: 28.199 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:45:49,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 141.56 8614.5 15515 -6900.4 -6900.4 0.00030478 0.00043812 0.00040002 19453 2024-05-08 14:46:23,113 INFO [main.py:798]
{rank 0/128} MD step = 120600 step time: 00:00:00.370645 Performance: 28.204 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:46:48,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 139.65 8496.1 15306 -6809.8 -6809.8 0.00060956 0.00038097 0.00059051 19510 2024-05-08 14:47:26,002 INFO [main.py:798]
{rank 0/128} MD step = 120700 step time: 00:00:00.392563 Performance: 28.204 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:47:39,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 140.76 8493 15428 -6934.8 -6934.8 0.00053336 0.00034288 0.00034288 19474 2024-05-08 14:48:12,561 INFO [main.py:798]
{rank 0/128} MD step = 120800 step time: 00:00:00.348140 Performance: 28.209 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 14:48:24,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 139.61 8532.7 15302 -6769.2 -6769.2 0.00045717 0.00026668 0.00053336 19520 2024-05-08 14:48:55,018 INFO [main.py:798]
{rank 0/128} MD step = 120900 step time: 00:00:00.332190 Performance: 28.216 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 14:49:10,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 139.65 8423.9 15305 -6881.4 -6881.4 0.00030478 0.00032383 0.00036193 19518 2024-05-08 14:49:44,191 INFO [main.py:798]
{rank 0/128} MD step = 121000 step time: 00:00:00.367024 Performance: 28.221 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 14:50:00,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 141.42 8728.2 15500 -6771.5 -6771.5 0.00041907 0.00019049 0.00054289 19558 2024-05-08 14:50:31,782 INFO [main.py:798]
{rank 0/128} MD step = 121100 step time: 00:00:00.315296 Performance: 28.226 ns/day 0.850 hours/ns 1.633 steps/s 2024-05-08 14:50:44,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 140.84 8616.5 15436 -6819.2 -6819.2 0.00022858 0.00033335 0.00026668 19560 2024-05-08 14:51:18,289 INFO [main.py:798]
{rank 0/128} MD step = 121200 step time: 00:00:00.346047 Performance: 28.232 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 14:51:32,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 139.69 8389.8 15310 -6920.5 -6920.5 0.00030478 0.00030478 0.00057146 19568 2024-05-08 14:52:07,616 INFO [main.py:798]
{rank 0/128} MD step = 121300 step time: 00:00:00.302125 Performance: 28.236 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 14:52:19,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 139.5 8462.1 15290 -6827.5 -6827.5 0.0003524 0.00030478 0.00053336 19621 2024-05-08 14:52:57,486 INFO [main.py:798]
{rank 0/128} MD step = 121400 step time: 00:00:00.298622 Performance: 28.241 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 14:53:10,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 140.43 8556.7 15391 -6834.7 -6834.7 0.00022858 0.00030478 0.00060956 19600 2024-05-08 14:53:50,231 INFO [main.py:798]
{rank 0/128} MD step = 121500 step time: 00:00:00.351572 Performance: 28.244 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 14:54:02,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 141.61 8635.1 15520 -6885.1 -6885.1 0.00045717 0.0003905 0.00060956 19615 2024-05-08 14:54:35,750 INFO [main.py:798]
{rank 0/128} MD step = 121600 step time: 00:00:00.303928 Performance: 28.250 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 14:54:54,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 137.89 8326.2 15113 -6786.7 -6786.7 0.00049527 0.00026668 0.00045717 19623 2024-05-08 14:55:35,672 INFO [main.py:798]
{rank 0/128} MD step = 121700 step time: 00:00:00.302943 Performance: 28.250 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 14:55:49,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 138.12 8250.2 15138 -6887.5 -6887.5 0.00032383 0.0003143 0.00044764 19641 2024-05-08 14:56:19,571 INFO [main.py:798]
{rank 0/128} MD step = 121800 step time: 00:00:00.291651 Performance: 28.257 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 14:56:34,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 139.41 8425.5 15280 -6854.3 -6854.3 0.00028573 0.00028573 0.00053336 19664 2024-05-08 14:57:12,446 INFO [main.py:798]
{rank 0/128} MD step = 121900 step time: 00:00:00.401030 Performance: 28.260 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 14:57:36,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 139.89 8490.2 15332 -6841.7 -6841.7 0.00059051 0.00049527 0.00035716 19680 2024-05-08 14:58:08,802 INFO [main.py:798]
{rank 0/128} MD step = 122000 step time: 00:00:00.366028 Performance: 28.262 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 14:58:20,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 140.47 8474.2 15396 -6921.6 -6921.6 0.00022858 0.00030478 0.00053336 19720 2024-05-08 14:58:52,807 INFO [main.py:798]
{rank 0/128} MD step = 122100 step time: 00:00:00.354270 Performance: 28.268 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 14:59:07,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 138.96 8354 15230 -6876.2 -6876.2 0.00013334 0.00049527 0.00041907 19748 2024-05-08 14:59:40,801 INFO [main.py:798]
{rank 0/128} MD step = 122200 step time: 00:00:00.349437 Performance: 28.273 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 14:59:55,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 141.16 8685.3 15472 -6786.6 -6786.6 0.00036193 0.00054289 0.00034288 19738 2024-05-08 15:00:27,534 INFO [main.py:798]
{rank 0/128} MD step = 122300 step time: 00:00:00.363586 Performance: 28.279 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 15:00:40,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 138.67 8347.8 15198 -6850.1 -6850.1 0.00030478 0.00055241 0.00040955 19761 2024-05-08 15:01:13,290 INFO [main.py:798]
{rank 0/128} MD step = 122400 step time: 00:00:00.303624 Performance: 28.285 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 15:01:29,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 137.84 8179.2 15107 -6927.9 -6927.9 0.00049527 0.00026668 0.00038097 19745 2024-05-08 15:02:02,370 INFO [main.py:798]
{rank 0/128} MD step = 122500 step time: 00:00:00.324571 Performance: 28.289 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 15:02:19,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 139.99 8602 15343 -6741.4 -6741.4 0.00026668 0.00041907 0.00060003 19810 2024-05-08 15:02:49,458 INFO [main.py:798]
{rank 0/128} MD step = 122600 step time: 00:00:00.359633 Performance: 28.294 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 15:03:02,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 138.42 8334.9 15171 -6836.2 -6836.2 0.00030478 0.00053336 0.00062861 19810 2024-05-08 15:03:33,553 INFO [main.py:798]
{rank 0/128} MD step = 122700 step time: 00:00:00.354762 Performance: 28.301 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:03:47,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 140.35 8528.8 15383 -6854.1 -6854.1 0.00024763 0.00045717 0.00049527 19839 2024-05-08 15:04:20,923 INFO [main.py:798]
{rank 0/128} MD step = 122800 step time: 00:00:00.360416 Performance: 28.306 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:04:39,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 141.17 8605.1 15473 -6867.7 -6867.7 0.00022858 0.00045717 0.00036193 19853 2024-05-08 15:05:11,230 INFO [main.py:798]
{rank 0/128} MD step = 122900 step time: 00:00:00.408786 Performance: 28.310 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 15:05:27,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 139.35 8427.9 15273 -6845.4 -6845.4 0.00034288 0.00020001 0.00045717 19867 2024-05-08 15:05:57,908 INFO [main.py:798]
{rank 0/128} MD step = 123000 step time: 00:00:00.259098 Performance: 28.315 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 15:06:11,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 140.39 8609.2 15387 -6777.8 -6777.8 0.00045717 0.00047622 0.00064766 19915 2024-05-08 15:06:47,879 INFO [main.py:798]
{rank 0/128} MD step = 123100 step time: 00:00:00.268467 Performance: 28.320 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:07:05,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 141.71 8735.2 15531 -6796.1 -6796.1 0.00038097 0.00034288 0.00045717 19921 2024-05-08 15:07:42,308 INFO [main.py:798]
{rank 0/128} MD step = 123200 step time: 00:00:00.288336 Performance: 28.322 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:07:58,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 139.45 8521.6 15284 -6762 -6762 0.00041907 0.00045717 0.00041907 19918 2024-05-08 15:08:33,820 INFO [main.py:798]
{rank 0/128} MD step = 123300 step time: 00:00:00.357631 Performance: 28.326 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:08:50,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 139.69 8487.7 15310 -6822.3 -6822.3 0.00032383 0.00041907 0.00052384 19934 2024-05-08 15:09:22,500 INFO [main.py:798]
{rank 0/128} MD step = 123400 step time: 00:00:00.326583 Performance: 28.330 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 15:09:34,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 139.81 8570.9 15323 -6752.6 -6752.6 0.00047622 0.00030478 0.00030478 19972 2024-05-08 15:10:11,975 INFO [main.py:798]
{rank 0/128} MD step = 123500 step time: 00:00:00.339696 Performance: 28.335 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:10:24,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 137.8 8255.5 15104 -6848.1 -6848.1 0.00013334 0.00041907 0.00053813 19961 2024-05-08 15:11:02,335 INFO [main.py:798]
{rank 0/128} MD step = 123600 step time: 00:00:00.397941 Performance: 28.339 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:11:13,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 140.95 8601.1 15449 -6847.6 -6847.6 0.00047622 0.00049527 0.00049527 19978 2024-05-08 15:11:51,275 INFO [main.py:798]
{rank 0/128} MD step = 123700 step time: 00:00:00.348047 Performance: 28.343 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 15:12:02,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 139.87 8502.7 15330 -6826.9 -6826.9 0.00024763 0.00051431 0.00076195 20008 2024-05-08 15:12:36,145 INFO [main.py:798]
{rank 0/128} MD step = 123800 step time: 00:00:00.364341 Performance: 28.349 ns/day 0.847 hours/ns 1.641 steps/s 2024-05-08 15:12:49,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 140.77 8530.1 15429 -6898.8 -6898.8 0.00036193 0.00036193 0.00057146 19998 2024-05-08 15:13:22,786 INFO [main.py:798]
{rank 0/128} MD step = 123900 step time: 00:00:00.283298 Performance: 28.355 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:13:44,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 139.52 8373.7 15292 -6918.1 -6918.1 0.00036193 0.00040002 0.00055241 20021 2024-05-08 15:14:16,617 INFO [main.py:798]
{rank 0/128} MD step = 124000 step time: 00:00:00.328223 Performance: 28.357 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:14:29,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 139.69 8510.2 15310 -6800.1 -6800.1 0.00026668 0.00053336 0.00043336 20037 2024-05-08 15:15:02,378 INFO [main.py:798]
{rank 0/128} MD step = 124100 step time: 00:00:00.280038 Performance: 28.363 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:15:23,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 139.21 8445.7 15257 -6811.5 -6811.5 0.00045717 0.00059051 0.00060956 20043 2024-05-08 15:16:00,531 INFO [main.py:798]
{rank 0/128} MD step = 124200 step time: 00:00:00.315317 Performance: 28.364 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 15:16:19,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 139.95 8565.7 15338 -6772.5 -6772.5 0.00030478 0.00038097 0.00051431 20048 2024-05-08 15:16:52,282 INFO [main.py:798]
{rank 0/128} MD step = 124300 step time: 00:00:00.308632 Performance: 28.367 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:17:06,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 141.02 8599.1 15456 -6857 -6857 0.00045717 0.00038097 0.00050955 20076 2024-05-08 15:17:40,519 INFO [main.py:798]
{rank 0/128} MD step = 124400 step time: 00:00:00.374777 Performance: 28.372 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:17:52,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 139.89 8434.8 15332 -6897.4 -6897.4 0.00034288 0.00055241 0.00045717 20057 2024-05-08 15:18:26,095 INFO [main.py:798]
{rank 0/128} MD step = 124500 step time: 00:00:00.306441 Performance: 28.378 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 15:18:39,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 141.2 8570.1 15476 -6905.7 -6905.7 0.00045717 0.00024763 0.00038097 20106 2024-05-08 15:19:14,567 INFO [main.py:798]
{rank 0/128} MD step = 124600 step time: 00:00:00.296499 Performance: 28.383 ns/day 0.846 hours/ns 1.643 steps/s 2024-05-08 15:19:28,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 140.58 8497.8 15407 -6909.4 -6909.4 0.00036193 0.00040002 0.00051431 20132 2024-05-08 15:20:00,786 INFO [main.py:798]
{rank 0/128} MD step = 124700 step time: 00:00:00.323500 Performance: 28.388 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:20:16,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 139.01 8355.6 15236 -6880 -6880 0.0005286 0.00052384 0.00057146 20139 2024-05-08 15:20:49,938 INFO [main.py:798]
{rank 0/128} MD step = 124800 step time: 00:00:00.289023 Performance: 28.392 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:21:01,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 141.23 8618.9 15479 -6860.6 -6860.6 0.00038097 0.00051431 0.00038097 20147 2024-05-08 15:21:38,193 INFO [main.py:798]
{rank 0/128} MD step = 124900 step time: 00:00:00.317097 Performance: 28.397 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 15:21:50,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 140.97 8577.6 15450 -6872.4 -6872.4 0.00041907 0.00040002 0.00038097 20190 2024-05-08 15:22:24,116 INFO [main.py:798]
{rank 0/128} MD step = 125000 step time: 00:00:00.334099 Performance: 28.403 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:22:37,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 139.94 8474.7 15337 -6862.4 -6862.4 0.0004286 0.00054289 0.00045717 20220 2024-05-08 15:23:15,234 INFO [main.py:798]
{rank 0/128} MD step = 125100 step time: 00:00:00.378290 Performance: 28.406 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:23:28,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 139.51 8429.5 15291 -6861.3 -6861.3 0.00030478 0.00034288 0.00057146 20238 2024-05-08 15:23:57,991 INFO [main.py:798]
{rank 0/128} MD step = 125200 step time: 00:00:00.292549 Performance: 28.413 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:24:17,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 138.82 8466.7 15215 -6748.2 -6748.2 0.00040002 0.00036193 0.00057146 20247 2024-05-08 15:24:53,089 INFO [main.py:798]
{rank 0/128} MD step = 125300 step time: 00:00:00.313863 Performance: 28.415 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 15:25:09,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 140.09 8492 15354 -6862.1 -6862.1 0.00047622 0.00020954 0.00047146 20263 2024-05-08 15:25:47,655 INFO [main.py:798]
{rank 0/128} MD step = 125400 step time: 00:00:00.303708 Performance: 28.418 ns/day 0.845 hours/ns 1.645 steps/s 2024-05-08 15:26:04,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 140.73 8524.2 15425 -6900.6 -6900.6 0.00041907 0.00040002 0.00053336 20265 2024-05-08 15:26:41,182 INFO [main.py:798]
{rank 0/128} MD step = 125500 step time: 00:00:00.344864 Performance: 28.420 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:26:54,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 139.94 8444.1 15338 -6893.7 -6893.7 0.00048574 0.00030478 0.00034288 20290 2024-05-08 15:27:34,771 INFO [main.py:798]
{rank 0/128} MD step = 125600 step time: 00:00:00.472242 Performance: 28.423 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:27:56,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 140.22 8536.8 15369 -6831.8 -6831.8 0.00032383 0.00038097 0.00055241 20337 2024-05-08 15:28:31,745 INFO [main.py:798]
{rank 0/128} MD step = 125700 step time: 00:00:00.399296 Performance: 28.424 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:28:49,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 138.68 8445.6 15199 -6753.7 -6753.7 0.00041907 0.00053336 0.00048574 20334 2024-05-08 15:29:24,802 INFO [main.py:798]
{rank 0/128} MD step = 125800 step time: 00:00:00.419524 Performance: 28.427 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:29:39,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 140.86 8604.1 15438 -6834.1 -6834.1 0.00030478 0.00030478 0.00034288 20365 2024-05-08 15:30:11,430 INFO [main.py:798]
{rank 0/128} MD step = 125900 step time: 00:00:00.345809 Performance: 28.432 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:30:26,531 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 140.71 8580.9 15422 -6840.8 -6840.8 0.00024763 0.00032383 0.00060956 20375 2024-05-08 15:31:01,556 INFO [main.py:798]
{rank 0/128} MD step = 126000 step time: 00:00:00.329457 Performance: 28.436 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:31:32,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 139.25 8419.8 15262 -6842 -6842 0.00034288 0.00041907 0.00034288 20387 2024-05-08 15:32:09,262 INFO [main.py:798]
{rank 0/128} MD step = 126100 step time: 00:00:00.318194 Performance: 28.434 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 15:32:29,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 141.07 8684.8 15462 -6776.8 -6776.8 0.00045717 0.00030954 0.00022858 20418 2024-05-08 15:33:04,823 INFO [main.py:798]
{rank 0/128} MD step = 126200 step time: 00:00:00.323553 Performance: 28.436 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:33:22,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 143.44 8853.5 15721 -6867.8 -6867.8 0.00022858 0.00056194 0.00051431 20420 2024-05-08 15:33:58,392 INFO [main.py:798]
{rank 0/128} MD step = 126300 step time: 00:00:00.333531 Performance: 28.438 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:34:18,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 139.22 8363.8 15259 -6895 -6895 0.00030478 0.00045717 0.00049527 20411 2024-05-08 15:34:51,327 INFO [main.py:798]
{rank 0/128} MD step = 126400 step time: 00:00:00.278865 Performance: 28.441 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:35:13,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 141.73 8650.1 15534 -6884 -6884 0.00038097 0.00045717 0.00047622 20454 2024-05-08 15:35:47,952 INFO [main.py:798]
{rank 0/128} MD step = 126500 step time: 00:00:00.267742 Performance: 28.443 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:36:07,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 141.79 8731 15541 -6809.7 -6809.7 0.00041907 0.0003905 0.0003524 20474 2024-05-08 15:36:41,531 INFO [main.py:798]
{rank 0/128} MD step = 126600 step time: 00:00:00.273369 Performance: 28.446 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:37:03,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 140.12 8472.6 15358 -6885.1 -6885.1 0.00022858 0.00028573 0.00038097 20473 2024-05-08 15:37:38,315 INFO [main.py:798]
{rank 0/128} MD step = 126700 step time: 00:00:00.295527 Performance: 28.447 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:37:56,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 139.22 8507.7 15259 -6750.9 -6750.9 0.00030478 0.00049527 0.00076195 20521 2024-05-08 15:38:30,265 INFO [main.py:798]
{rank 0/128} MD step = 126800 step time: 00:00:00.339761 Performance: 28.450 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 15:38:48,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 138 8261.2 15125 -6863.3 -6863.3 0.00047622 0.00022858 0.00057146 20529 2024-05-08 15:39:22,555 INFO [main.py:798]
{rank 0/128} MD step = 126900 step time: 00:00:00.315296 Performance: 28.453 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 15:39:35,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 141.21 8621.6 15476 -6854.7 -6854.7 0.00034288 0.00049527 0.00045717 20532 2024-05-08 15:40:10,818 INFO [main.py:798]
{rank 0/128} MD step = 127000 step time: 00:00:00.327890 Performance: 28.458 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 15:40:23,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 138.28 8384.3 15156 -6771.8 -6771.8 0.00022858 0.00053336 0.00049527 20572 2024-05-08 15:40:58,555 INFO [main.py:798]
{rank 0/128} MD step = 127100 step time: 00:00:00.342099 Performance: 28.463 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 15:41:13,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 140.15 8537.1 15360 -6823.1 -6823.1 0.00023335 0.00034288 0.00038097 20557 2024-05-08 15:41:50,119 INFO [main.py:798]
{rank 0/128} MD step = 127200 step time: 00:00:00.333348 Performance: 28.466 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 15:42:02,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 136.63 8190.6 14975 -6784.1 -6784.1 0.00038097 0.00034288 0.00038097 20597 2024-05-08 15:42:37,584 INFO [main.py:798]
{rank 0/128} MD step = 127300 step time: 00:00:00.377075 Performance: 28.471 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 15:42:50,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 141.11 8605 15466 -6860.9 -6860.9 0.00038097 0.00037145 0.00038097 20594 2024-05-08 15:43:26,545 INFO [main.py:798]
{rank 0/128} MD step = 127400 step time: 00:00:00.357888 Performance: 28.475 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 15:43:39,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 139.49 8531.3 15289 -6757.3 -6757.3 0.00026668 0.00060956 0.00030478 20611 2024-05-08 15:44:10,978 INFO [main.py:798]
{rank 0/128} MD step = 127500 step time: 00:00:00.328569 Performance: 28.481 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 15:44:28,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 140.28 8543 15375 -6831.5 -6831.5 0.00045717 0.00045717 0.00050479 20644 2024-05-08 15:45:01,081 INFO [main.py:798]
{rank 0/128} MD step = 127600 step time: 00:00:00.325265 Performance: 28.485 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 15:45:15,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 139.65 8459.4 15306 -6846.4 -6846.4 0.00055241 0.00024763 0.00047622 20637 2024-05-08 15:45:49,555 INFO [main.py:798]
{rank 0/128} MD step = 127700 step time: 00:00:00.318858 Performance: 28.490 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 15:46:07,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 138.5 8320.7 15180 -6859.3 -6859.3 0.00038097 0.00036193 0.00045717 20638 2024-05-08 15:46:40,889 INFO [main.py:798]
{rank 0/128} MD step = 127800 step time: 00:00:00.308104 Performance: 28.493 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 15:46:53,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 139.72 8395.8 15313 -6917.6 -6917.6 0.00045717 0.00047622 0.00040955 20670 2024-05-08 15:47:30,910 INFO [main.py:798]
{rank 0/128} MD step = 127900 step time: 00:00:00.327635 Performance: 28.497 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 15:47:43,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 139.85 8418.5 15328 -6909.5 -6909.5 0.00038097 0.00026668 0.00051431 20690 2024-05-08 15:48:17,648 INFO [main.py:798]
{rank 0/128} MD step = 128000 step time: 00:00:00.375429 Performance: 28.502 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 15:48:36,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 139.66 8453 15307 -6853.9 -6853.9 0.00036193 0.00036193 0.00049527 20722 2024-05-08 15:49:12,302 INFO [main.py:798]
{rank 0/128} MD step = 128100 step time: 00:00:00.403264 Performance: 28.504 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:49:26,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 139.95 8437.2 15339 -6901.4 -6901.4 0.00038097 0.00057146 0.00045717 20738 2024-05-08 15:49:59,627 INFO [main.py:798]
{rank 0/128} MD step = 128200 step time: 00:00:00.324395 Performance: 28.509 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:50:19,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 141.13 8554 15468 -6913.9 -6913.9 0.00043812 0.00024763 0.00068575 20762 2024-05-08 15:50:55,966 INFO [main.py:798]
{rank 0/128} MD step = 128300 step time: 00:00:00.369306 Performance: 28.511 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:51:15,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 139.04 8417.9 15239 -6820.7 -6820.7 0.00053336 0.00043812 0.00043812 20766 2024-05-08 15:51:50,424 INFO [main.py:798]
{rank 0/128} MD step = 128400 step time: 00:00:00.335871 Performance: 28.513 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:52:13,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 140.8 8647.9 15432 -6784.1 -6784.1 0.00041907 0.00043812 0.00057146 20793 2024-05-08 15:52:45,674 INFO [main.py:798]
{rank 0/128} MD step = 128500 step time: 00:00:00.368454 Performance: 28.515 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:53:03,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 138.1 8321.1 15136 -6814.5 -6814.5 0.0004286 0.00053336 0.00055241 20777 2024-05-08 15:53:37,886 INFO [main.py:798]
{rank 0/128} MD step = 128600 step time: 00:00:00.363894 Performance: 28.518 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 15:53:53,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 139 8426.1 15235 -6809 -6809 0.00038097 0.00045717 0.00055241 20834 2024-05-08 15:54:29,649 INFO [main.py:798]
{rank 0/128} MD step = 128700 step time: 00:00:00.366934 Performance: 28.521 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 15:54:44,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 141.51 8681.9 15510 -6828 -6828 0.00047622 0.00034288 0.00043812 20850 2024-05-08 15:55:24,576 INFO [main.py:798]
{rank 0/128} MD step = 128800 step time: 00:00:00.390871 Performance: 28.523 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 15:55:38,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 139.8 8514.9 15323 -6807.8 -6807.8 0.00032383 0.0002512 0.00041907 20866 2024-05-08 15:56:12,023 INFO [main.py:798]
{rank 0/128} MD step = 128900 step time: 00:00:00.350633 Performance: 28.528 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 15:56:21,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 139.13 8364.2 15249 -6884.6 -6884.6 0.00057146 0.00038097 0.00034288 20890 2024-05-08 15:57:01,285 INFO [main.py:798]
{rank 0/128} MD step = 129000 step time: 00:00:00.316963 Performance: 28.532 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 15:57:18,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 142.17 8663.6 15582 -6918.4 -6918.4 0.0004286 0.00030954 0.00060956 20893 2024-05-08 15:57:51,166 INFO [main.py:798]
{rank 0/128} MD step = 129100 step time: 00:00:00.303862 Performance: 28.536 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 15:58:07,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 141.84 8651.6 15546 -6893.9 -6893.9 0.00034288 0.00019049 0.00045717 20920 2024-05-08 15:58:41,362 INFO [main.py:798]
{rank 0/128} MD step = 129200 step time: 00:00:00.305271 Performance: 28.540 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 15:58:59,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 137.37 8163.2 15056 -6892.7 -6892.7 0.00017144 0.00037145 0.00047622 20925 2024-05-08 15:59:31,753 INFO [main.py:798]
{rank 0/128} MD step = 129300 step time: 00:00:00.287485 Performance: 28.544 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 15:59:45,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 138.57 8393.1 15188 -6794.6 -6794.6 0.00045717 0.00028573 0.00060956 20962 2024-05-08 16:00:21,276 INFO [main.py:798]
{rank 0/128} MD step = 129400 step time: 00:00:00.290238 Performance: 28.548 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:00:40,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 140.49 8561.9 15398 -6836.5 -6836.5 0.00038097 0.00049527 0.00049527 20976 2024-05-08 16:01:15,291 INFO [main.py:798]
{rank 0/128} MD step = 129500 step time: 00:00:00.348023 Performance: 28.550 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:01:43,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 140.3 8569.1 15378 -6808.4 -6808.4 0.00049527 0.00026668 0.00057146 21013 2024-05-08 16:02:19,176 INFO [main.py:798]
{rank 0/128} MD step = 129600 step time: 00:00:00.308125 Performance: 28.549 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:02:31,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 140.63 8516.7 15414 -6896.9 -6896.9 0.00045717 0.00036193 0.00045717 21013 2024-05-08 16:03:08,848 INFO [main.py:798]
{rank 0/128} MD step = 129700 step time: 00:00:00.351457 Performance: 28.553 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 16:03:24,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 137 8135.4 15016 -6880.3 -6880.3 0.00022858 0.00030478 0.00049527 21030 2024-05-08 16:03:58,890 INFO [main.py:798]
{rank 0/128} MD step = 129800 step time: 00:00:00.372503 Performance: 28.557 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:04:13,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 140.9 8602.8 15442 -6839.5 -6839.5 0.00030478 0.00020001 0.00057146 21067 2024-05-08 16:04:45,343 INFO [main.py:798]
{rank 0/128} MD step = 129900 step time: 00:00:00.379556 Performance: 28.562 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:04:58,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 139.55 8451.2 15295 -6843.3 -6843.3 0.00041907 0.00030478 0.00028573 21042 2024-05-08 16:05:29,233 INFO [main.py:798]
{rank 0/128} MD step = 130000 step time: 00:00:00.279329 Performance: 28.568 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:05:42,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 140.82 8563 15434 -6870.7 -6870.7 0.00053336 0.00056194 0.00032383 21083 2024-05-08 16:06:19,643 INFO [main.py:798]
{rank 0/128} MD step = 130100 step time: 00:00:00.306064 Performance: 28.571 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 16:06:31,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 140.72 8533 15424 -6890.6 -6890.6 0.00032383 0.00026668 0.00041907 21092 2024-05-08 16:07:10,605 INFO [main.py:798]
{rank 0/128} MD step = 130200 step time: 00:00:00.371170 Performance: 28.575 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:07:36,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 141.46 8666.9 15504 -6837.1 -6837.1 0.00028573 0.00038097 0.00059051 21126 2024-05-08 16:08:14,839 INFO [main.py:798]
{rank 0/128} MD step = 130300 step time: 00:00:00.275783 Performance: 28.573 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:08:27,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 141.49 8712.6 15507 -6794.8 -6794.8 0.00051431 0.00033335 0.00045717 21138 2024-05-08 16:09:14,764 INFO [main.py:798]
{rank 0/128} MD step = 130400 step time: 00:00:00.299318 Performance: 28.574 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:09:30,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 139.47 8466.8 15286 -6819.3 -6819.3 0.00032383 0.00041907 0.00053336 21156 2024-05-08 16:10:06,218 INFO [main.py:798]
{rank 0/128} MD step = 130500 step time: 00:00:00.289779 Performance: 28.577 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:10:25,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 141.14 8533.2 15469 -6936.2 -6936.2 0.00038097 0.00026668 0.00041907 21145 2024-05-08 16:11:06,621 INFO [main.py:798]
{rank 0/128} MD step = 130600 step time: 00:00:00.276783 Performance: 28.577 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:11:20,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 138.65 8364.1 15197 -6832.4 -6832.4 0.00043336 0.00041907 0.00068575 21176 2024-05-08 16:12:02,278 INFO [main.py:798]
{rank 0/128} MD step = 130700 step time: 00:00:00.312341 Performance: 28.579 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:12:15,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 140.31 8539.8 15379 -6838.7 -6838.7 0.00015239 0.00043336 0.00041907 21195 2024-05-08 16:12:51,715 INFO [main.py:798]
{rank 0/128} MD step = 130800 step time: 00:00:00.341010 Performance: 28.583 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:13:05,307 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 142.13 8693.9 15577 -6883.3 -6883.3 0.00045717 0.00030478 0.00064766 21216 2024-05-08 16:13:41,926 INFO [main.py:798]
{rank 0/128} MD step = 130900 step time: 00:00:00.328947 Performance: 28.586 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:13:58,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 137.49 8213.3 15069 -6855.5 -6855.5 0.00036193 0.00022858 0.00057146 21237 2024-05-08 16:14:34,903 INFO [main.py:798]
{rank 0/128} MD step = 131000 step time: 00:00:00.302263 Performance: 28.589 ns/day 0.839 hours/ns 1.654 steps/s 2024-05-08 16:14:49,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 141.35 8703.2 15492 -6788.6 -6788.6 0.00034288 0.00055241 0.00045717 21269 2024-05-08 16:15:27,151 INFO [main.py:798]
{rank 0/128} MD step = 131100 step time: 00:00:00.364541 Performance: 28.592 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:15:38,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 140.77 8590.2 15428 -6838.1 -6838.1 0.00034288 0.00038097 0.00043812 21270 2024-05-08 16:16:16,883 INFO [main.py:798]
{rank 0/128} MD step = 131200 step time: 00:00:00.381507 Performance: 28.596 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:17:32,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 138.44 8370.4 15173 -6802.9 -6802.9 0.00045717 0.00045717 0.00038097 21311 2024-05-08 16:18:07,119 INFO [main.py:798]
{rank 0/128} MD step = 131300 step time: 00:00:00.287901 Performance: 28.578 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:18:20,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 140.49 8541 15398 -6857.2 -6857.2 0.00040955 0.00038097 0.00041907 21315 2024-05-08 16:19:09,053 INFO [main.py:798]
{rank 0/128} MD step = 131400 step time: 00:00:00.331890 Performance: 28.577 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:19:27,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 139.79 8447.7 15321 -6873.1 -6873.1 0.00036193 0.0004286 0.00038097 21342 2024-05-08 16:20:06,664 INFO [main.py:798]
{rank 0/128} MD step = 131500 step time: 00:00:00.347064 Performance: 28.578 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:20:15,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 142.41 8771.3 15608 -6837 -6837 0.00017144 0.00037621 0.00054289 21343 2024-05-08 16:20:54,749 INFO [main.py:798]
{rank 0/128} MD step = 131600 step time: 00:00:00.330514 Performance: 28.583 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:21:06,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 143.17 8862.3 15691 -6829 -6829 0.00041907 0.00022858 0.00055241 21387 2024-05-08 16:21:44,506 INFO [main.py:798]
{rank 0/128} MD step = 131700 step time: 00:00:00.366530 Performance: 28.587 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:22:08,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 140.85 8550.9 15437 -6886.1 -6886.1 0.00041907 0.00034288 0.00040002 21390 2024-05-08 16:22:43,151 INFO [main.py:798]
{rank 0/128} MD step = 131800 step time: 00:00:00.361079 Performance: 28.587 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 16:22:55,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 140.61 8564.9 15412 -6846.6 -6846.6 0.00034288 0.00030478 0.00041907 21415 2024-05-08 16:23:26,829 INFO [main.py:798]
{rank 0/128} MD step = 131900 step time: 00:00:00.391291 Performance: 28.593 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:23:41,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 140.28 8534.5 15375 -6840.4 -6840.4 0.00050479 0.00046669 0.0004286 21412 2024-05-08 16:24:15,780 INFO [main.py:798]
{rank 0/128} MD step = 132000 step time: 00:00:00.321791 Performance: 28.597 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:24:29,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 137.71 8210.8 15093 -6882.7 -6882.7 0.00034288 0.00038097 0.00057146 21426 2024-05-08 16:25:09,081 INFO [main.py:798]
{rank 0/128} MD step = 132100 step time: 00:00:00.354230 Performance: 28.600 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:25:22,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 139.18 8416.8 15255 -6837.7 -6837.7 0.00028573 0.00038097 0.00051431 21483 2024-05-08 16:25:56,431 INFO [main.py:798]
{rank 0/128} MD step = 132200 step time: 00:00:00.387215 Performance: 28.605 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 16:26:09,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 140.15 8473.1 15361 -6887.9 -6887.9 0.00015239 0.00036193 0.00034288 21481 2024-05-08 16:26:41,831 INFO [main.py:798]
{rank 0/128} MD step = 132300 step time: 00:00:00.341290 Performance: 28.610 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:26:55,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 139.3 8396.4 15267 -6870.6 -6870.6 0.00055241 0.00038097 0.00055241 21510 2024-05-08 16:27:30,472 INFO [main.py:798]
{rank 0/128} MD step = 132400 step time: 00:00:00.334948 Performance: 28.614 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:27:44,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 139.27 8382.2 15264 -6881.5 -6881.5 0.0003524 0.00034288 0.00051431 21518 2024-05-08 16:28:16,147 INFO [main.py:798]
{rank 0/128} MD step = 132500 step time: 00:00:00.307326 Performance: 28.620 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:28:29,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 138.9 8396.7 15224 -6827.2 -6827.2 0.00017144 0.00053336 0.00057146 21541 2024-05-08 16:29:11,297 INFO [main.py:798]
{rank 0/128} MD step = 132600 step time: 00:00:00.313948 Performance: 28.621 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 16:29:29,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 139.83 8515.6 15326 -6810.2 -6810.2 0.00030478 0.00058099 0.00038097 21559 2024-05-08 16:30:06,659 INFO [main.py:798]
{rank 0/128} MD step = 132700 step time: 00:00:00.311640 Performance: 28.623 ns/day 0.838 hours/ns 1.656 steps/s 2024-05-08 16:30:21,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 139.8 8486.8 15322 -6835.6 -6835.6 0.00044764 0.00041907 0.00051431 21567 2024-05-08 16:30:54,469 INFO [main.py:798]
{rank 0/128} MD step = 132800 step time: 00:00:00.302248 Performance: 28.628 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:31:08,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 139.93 8491.4 15337 -6845.2 -6845.2 0.00032383 0.00030478 0.00038097 21568 2024-05-08 16:31:42,765 INFO [main.py:798]
{rank 0/128} MD step = 132900 step time: 00:00:00.345135 Performance: 28.632 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:31:55,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 139.89 8468.4 15333 -6864.2 -6864.2 0.00024763 0.00024763 0.00041907 21608 2024-05-08 16:32:28,922 INFO [main.py:798]
{rank 0/128} MD step = 133000 step time: 00:00:00.338240 Performance: 28.637 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:32:41,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 138.78 8296.9 15210 -6913.1 -6913.1 0.00037145 0.00049527 0.00057146 21584 2024-05-08 16:33:19,793 INFO [main.py:798]
{rank 0/128} MD step = 133100 step time: 00:00:00.349854 Performance: 28.640 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 16:33:33,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 140.3 8477.9 15377 -6898.6 -6898.6 0.00030478 0.00026668 0.00045717 21650 2024-05-08 16:34:07,885 INFO [main.py:798]
{rank 0/128} MD step = 133200 step time: 00:00:00.391414 Performance: 28.645 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:34:20,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 140.37 8605.1 15384 -6779.2 -6779.2 0.00040002 0.00032383 0.00053336 21646 2024-05-08 16:34:53,143 INFO [main.py:798]
{rank 0/128} MD step = 133300 step time: 00:00:00.360383 Performance: 28.650 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:35:05,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 137.53 8287.1 15074 -6786.8 -6786.8 0.00028573 0.00038097 0.00053336 21679 2024-05-08 16:35:40,146 INFO [main.py:798]
{rank 0/128} MD step = 133400 step time: 00:00:00.371141 Performance: 28.655 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 16:35:53,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 139.18 8480.7 15255 -6773.9 -6773.9 0.00045717 0.00026668 0.00044764 21690 2024-05-08 16:36:25,533 INFO [main.py:798]
{rank 0/128} MD step = 133500 step time: 00:00:00.337248 Performance: 28.660 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:36:39,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 140.17 8598.8 15363 -6764.4 -6764.4 0.00022858 0.00022858 0.00049527 21699 2024-05-08 16:37:13,384 INFO [main.py:798]
{rank 0/128} MD step = 133600 step time: 00:00:00.301650 Performance: 28.665 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:37:26,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 138.3 8270.2 15158 -6887.5 -6887.5 0.00028573 0.00047622 0.00046669 21712 2024-05-08 16:38:03,672 INFO [main.py:798]
{rank 0/128} MD step = 133700 step time: 00:00:00.351711 Performance: 28.668 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:38:17,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 139.46 8361.8 15285 -6923 -6923 0.00034288 0.00043812 0.00051431 21726 2024-05-08 16:38:52,575 INFO [main.py:798]
{rank 0/128} MD step = 133800 step time: 00:00:00.336512 Performance: 28.672 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 16:39:07,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 142.13 8731.4 15578 -6846.5 -6846.5 0.00046669 0.00049527 0.00053336 21741 2024-05-08 16:39:39,501 INFO [main.py:798]
{rank 0/128} MD step = 133900 step time: 00:00:00.337088 Performance: 28.677 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:39:52,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 139.05 8351.9 15240 -6888.3 -6888.3 0.00050479 0.00041907 0.00045717 21741 2024-05-08 16:40:29,497 INFO [main.py:798]
{rank 0/128} MD step = 134000 step time: 00:00:00.350193 Performance: 28.681 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:40:40,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 138.61 8514.4 15191 -6677 -6677 0.00034288 0.00030478 0.00049527 21758 2024-05-08 16:41:12,992 INFO [main.py:798]
{rank 0/128} MD step = 134100 step time: 00:00:00.317771 Performance: 28.687 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 16:41:26,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 140.33 8534.8 15381 -6845.9 -6845.9 0.00041907 0.00030478 0.00068575 21757 2024-05-08 16:41:59,363 INFO [main.py:798]
{rank 0/128} MD step = 134200 step time: 00:00:00.304955 Performance: 28.692 ns/day 0.836 hours/ns 1.660 steps/s 2024-05-08 16:42:13,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 139.91 8483.6 15335 -6851 -6851 0.00038097 0.00038097 0.00060956 21801 2024-05-08 16:42:50,361 INFO [main.py:798]
{rank 0/128} MD step = 134300 step time: 00:00:00.284622 Performance: 28.695 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:43:06,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 141.96 8792.4 15559 -6767 -6767 0.00034288 0.00020954 0.00081909 21825 2024-05-08 16:43:43,064 INFO [main.py:798]
{rank 0/128} MD step = 134400 step time: 00:00:00.303736 Performance: 28.697 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:43:59,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 137.73 8314 15095 -6781.4 -6781.4 0.00023811 0.00045717 0.00057146 21862 2024-05-08 16:44:35,487 INFO [main.py:798]
{rank 0/128} MD step = 134500 step time: 00:00:00.302626 Performance: 28.700 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:44:49,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 140.41 8567.2 15389 -6821.4 -6821.4 0.00032383 0.00022858 0.00041907 21857 2024-05-08 16:45:42,872 INFO [main.py:798]
{rank 0/128} MD step = 134600 step time: 00:00:00.329927 Performance: 28.698 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:45:56,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 143.16 8838.1 15691 -6852.9 -6852.9 0.00020954 0.00036193 0.00057146 21866 2024-05-08 16:46:29,399 INFO [main.py:798]
{rank 0/128} MD step = 134700 step time: 00:00:00.297281 Performance: 28.703 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:46:43,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 141.99 8766.7 15562 -6795.6 -6795.6 0.00024763 0.00022858 0.00045717 21885 2024-05-08 16:47:17,856 INFO [main.py:798]
{rank 0/128} MD step = 134800 step time: 00:00:00.304320 Performance: 28.707 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 16:47:29,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 138.36 8399 15164 -6765.4 -6765.4 0.00040002 0.00034288 0.00057146 21892 2024-05-08 16:48:04,739 INFO [main.py:798]
{rank 0/128} MD step = 134900 step time: 00:00:00.293131 Performance: 28.711 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 16:48:17,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 140.63 8607.1 15414 -6806.5 -6806.5 0.00026668 0.0003905 0.00056194 21927 2024-05-08 16:48:55,877 INFO [main.py:798]
{rank 0/128} MD step = 135000 step time: 00:00:00.310031 Performance: 28.715 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 16:49:07,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 142.89 8818.4 15661 -6842.6 -6842.6 0.00038097 0.00034288 0.00046669 21919 2024-05-08 16:49:45,426 INFO [main.py:798]
{rank 0/128} MD step = 135100 step time: 00:00:01.961718 Performance: 28.718 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 16:49:59,413 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 140.13 8538.1 15358 -6820.3 -6820.3 0.00030478 0.00022858 0.00041907 21949 2024-05-08 16:50:32,223 INFO [main.py:798]
{rank 0/128} MD step = 135200 step time: 00:00:00.393824 Performance: 28.723 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 16:50:47,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 142.61 8837.1 15630 -6792.8 -6792.8 0.00036193 0.00053336 0.00038097 21963 2024-05-08 16:51:18,681 INFO [main.py:798]
{rank 0/128} MD step = 135300 step time: 00:00:00.381535 Performance: 28.728 ns/day 0.835 hours/ns 1.662 steps/s 2024-05-08 16:51:31,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 138.88 8394.8 15222 -6827 -6827 0.00040002 0.00040002 0.00055241 21984 2024-05-08 16:52:01,552 INFO [main.py:798]
{rank 0/128} MD step = 135400 step time: 00:00:00.314254 Performance: 28.734 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 16:52:15,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 139.44 8497.5 15283 -6785.2 -6785.2 0.00027621 0.00030478 0.00036193 22009 2024-05-08 16:52:48,975 INFO [main.py:798]
{rank 0/128} MD step = 135500 step time: 00:00:00.283182 Performance: 28.738 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 16:53:00,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 139.35 8401.3 15272 -6871.2 -6871.2 0.00033335 0.00051431 0.00053336 22031 2024-05-08 16:53:37,820 INFO [main.py:798]
{rank 0/128} MD step = 135600 step time: 00:00:00.281011 Performance: 28.742 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 16:53:49,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 140.46 8512.2 15395 -6882.7 -6882.7 0.00019049 0.00015239 0.00041907 22018 2024-05-08 16:54:28,790 INFO [main.py:798]
{rank 0/128} MD step = 135700 step time: 00:00:00.322525 Performance: 28.746 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 16:54:43,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 137.48 8265.3 15068 -6802.2 -6802.2 0.0003524 0.00047622 0.00041907 22026 2024-05-08 16:55:20,516 INFO [main.py:798]
{rank 0/128} MD step = 135800 step time: 00:00:00.334024 Performance: 28.749 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 16:55:32,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 139.45 8443.6 15284 -6840.1 -6840.1 0.00015239 0.00054289 0.00038097 22060 2024-05-08 16:56:07,317 INFO [main.py:798]
{rank 0/128} MD step = 135900 step time: 00:00:00.330022 Performance: 28.753 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 16:56:19,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 140.05 8543.1 15349 -6806 -6806 0.00041907 0.00038097 0.00060956 22080 2024-05-08 16:56:54,893 INFO [main.py:798]
{rank 0/128} MD step = 136000 step time: 00:00:00.396711 Performance: 28.758 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 16:57:19,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 139.67 8509.6 15308 -6798.8 -6798.8 0.00030478 0.00055241 0.00038097 22098 2024-05-08 16:57:52,296 INFO [main.py:798]
{rank 0/128} MD step = 136100 step time: 00:00:00.356447 Performance: 28.759 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 16:58:04,558 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 138.5 8318.4 15180 -6861.4 -6861.4 0.00015239 0.00055241 0.00053336 22108 2024-05-08 16:58:35,531 INFO [main.py:798]
{rank 0/128} MD step = 136200 step time: 00:00:00.290684 Performance: 28.765 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 16:58:47,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 138.79 8397.6 15211 -6813.5 -6813.5 0.00051431 0.00051431 0.00034288 22138 2024-05-08 16:59:26,056 INFO [main.py:798]
{rank 0/128} MD step = 136300 step time: 00:00:00.295869 Performance: 28.768 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 16:59:49,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 138.14 8238.1 15140 -6901.9 -6901.9 0.00045717 0.00038097 0.00053336 22153 2024-05-08 17:00:26,594 INFO [main.py:798]
{rank 0/128} MD step = 136400 step time: 00:00:00.339864 Performance: 28.768 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:00:42,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 140.37 8579.6 15385 -6805.4 -6805.4 0.00026668 0.00038097 0.00053336 22147 2024-05-08 17:01:16,225 INFO [main.py:798]
{rank 0/128} MD step = 136500 step time: 00:00:00.298794 Performance: 28.771 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:01:29,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 140.18 8560.2 15364 -6803.4 -6803.4 0.00032383 0.00040002 0.00048574 22162 2024-05-08 17:02:04,426 INFO [main.py:798]
{rank 0/128} MD step = 136600 step time: 00:00:00.303190 Performance: 28.776 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 17:02:16,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 138.22 8394 15149 -6754.7 -6754.7 0.00051908 0.00034288 0.00040002 22196 2024-05-08 17:02:49,690 INFO [main.py:798]
{rank 0/128} MD step = 136700 step time: 00:00:00.389361 Performance: 28.781 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:03:03,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 141.23 8590.8 15479 -6887.7 -6887.7 0.00041907 0.00022858 0.00034288 22184 2024-05-08 17:03:35,599 INFO [main.py:798]
{rank 0/128} MD step = 136800 step time: 00:00:00.335359 Performance: 28.786 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:03:49,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 138.25 8267.7 15152 -6884.2 -6884.2 0.00045717 0.00026668 0.00045717 22213 2024-05-08 17:04:21,840 INFO [main.py:798]
{rank 0/128} MD step = 136900 step time: 00:00:00.370297 Performance: 28.791 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 17:04:33,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 139.06 8383.1 15241 -6858.3 -6858.3 0.00026668 0.00034288 0.0003905 22233 2024-05-08 17:05:08,811 INFO [main.py:798]
{rank 0/128} MD step = 137000 step time: 00:00:00.307237 Performance: 28.795 ns/day 0.833 hours/ns 1.666 steps/s 2024-05-08 17:05:19,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 138.66 8351.7 15198 -6846.1 -6846.1 0.00054289 0.00030002 0.00049527 22251 2024-05-08 17:06:09,411 INFO [main.py:798]
{rank 0/128} MD step = 137100 step time: 00:00:00.257894 Performance: 28.795 ns/day 0.833 hours/ns 1.666 steps/s 2024-05-08 17:06:20,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 137.55 8154.2 15075 -6920.9 -6920.9 0.00025716 0.00047622 0.00053336 22245 2024-05-08 17:06:58,621 INFO [main.py:798]
{rank 0/128} MD step = 137200 step time: 00:00:00.279533 Performance: 28.799 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:07:14,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 140.05 8489.7 15350 -6860.1 -6860.1 0.00045717 0.00032383 0.00047622 22271 2024-05-08 17:07:50,608 INFO [main.py:798]
{rank 0/128} MD step = 137300 step time: 00:00:00.277875 Performance: 28.802 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:08:05,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 140.11 8465.1 15356 -6890.9 -6890.9 0.00040002 0.00047622 0.0007048 22277 2024-05-08 17:08:47,660 INFO [main.py:798]
{rank 0/128} MD step = 137400 step time: 00:00:00.294116 Performance: 28.803 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:08:59,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 138.92 8370.8 15225 -6854.6 -6854.6 0.00053336 0.00038097 0.00057146 22313 2024-05-08 17:09:36,653 INFO [main.py:798]
{rank 0/128} MD step = 137500 step time: 00:00:00.358386 Performance: 28.806 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:09:48,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 141.74 8735.3 15535 -6799.9 -6799.9 0.00036193 0.00014287 0.00076195 22330 2024-05-08 17:10:23,589 INFO [main.py:798]
{rank 0/128} MD step = 137600 step time: 00:00:00.354036 Performance: 28.811 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 17:10:33,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 139.69 8438 15310 -6872.5 -6872.5 0.00047622 0.00045717 0.00064766 22340 2024-05-08 17:11:06,666 INFO [main.py:798]
{rank 0/128} MD step = 137700 step time: 00:00:00.361977 Performance: 28.817 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:11:29,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 137.96 8344.2 15121 -6776.4 -6776.4 0.00030478 0.00041907 0.0003905 22360 2024-05-08 17:12:00,579 INFO [main.py:798]
{rank 0/128} MD step = 137800 step time: 00:00:00.422354 Performance: 28.819 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:12:12,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 137.22 8237.1 15040 -6802.7 -6802.7 0.00030478 0.00043812 0.00053336 22367 2024-05-08 17:12:45,938 INFO [main.py:798]
{rank 0/128} MD step = 137900 step time: 00:00:00.426280 Performance: 28.824 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 17:12:57,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 139.95 8511.7 15339 -6827 -6827 0.00043812 0.00049527 0.00045717 22394 2024-05-08 17:13:31,711 INFO [main.py:798]
{rank 0/128} MD step = 138000 step time: 00:00:00.317585 Performance: 28.829 ns/day 0.832 hours/ns 1.668 steps/s 2024-05-08 17:13:41,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 139.01 8388 15236 -6848.1 -6848.1 0.00026668 0.00032383 0.00047622 22383 2024-05-08 17:14:19,818 INFO [main.py:798]
{rank 0/128} MD step = 138100 step time: 00:00:00.439462 Performance: 28.833 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:14:34,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 140.03 8567.4 15348 -6780.6 -6780.6 0.00030478 0.00030478 0.00060956 22423 2024-05-08 17:15:08,407 INFO [main.py:798]
{rank 0/128} MD step = 138200 step time: 00:00:00.394198 Performance: 28.837 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:15:22,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 140.48 8534.2 15397 -6863 -6863 0.00024763 0.00041907 0.00045717 22427 2024-05-08 17:15:55,069 INFO [main.py:798]
{rank 0/128} MD step = 138300 step time: 00:00:00.288613 Performance: 28.842 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:16:06,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 141.53 8636.3 15511 -6875.1 -6875.1 0.00057146 0.00041907 0.00038097 22410 2024-05-08 17:16:47,454 INFO [main.py:798]
{rank 0/128} MD step = 138400 step time: 00:00:00.361114 Performance: 28.844 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 17:16:58,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 136.08 8157.3 14915 -6757.7 -6757.7 0.00041431 0.0003143 0.00038097 22450 2024-05-08 17:17:32,778 INFO [main.py:798]
{rank 0/128} MD step = 138500 step time: 00:00:00.349930 Performance: 28.849 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:17:44,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 140.09 8523.3 15354 -6830.8 -6830.8 0.00055241 0.00053336 0.00053336 22484 2024-05-08 17:18:17,518 INFO [main.py:798]
{rank 0/128} MD step = 138600 step time: 00:00:00.360237 Performance: 28.855 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:18:28,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 140.19 8547.8 15365 -6817 -6817 0.00045717 0.00030478 0.00062861 22512 2024-05-08 17:19:03,272 INFO [main.py:798]
{rank 0/128} MD step = 138700 step time: 00:00:00.401195 Performance: 28.860 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 17:19:18,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 138.99 8458.3 15234 -6775.7 -6775.7 0.00030478 0.00046669 0.00064766 22521 2024-05-08 17:19:48,916 INFO [main.py:798]
{rank 0/128} MD step = 138800 step time: 00:00:00.344997 Performance: 28.864 ns/day 0.831 hours/ns 1.670 steps/s 2024-05-08 17:20:04,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 141.64 8677.8 15524 -6846.3 -6846.3 0.00030478 0.00057146 0.00051431 22531 2024-05-08 17:20:38,115 INFO [main.py:798]
{rank 0/128} MD step = 138900 step time: 00:00:00.405413 Performance: 28.868 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:20:52,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 139 8404.6 15234 -6829.7 -6829.7 0.00024763 0.00037145 0.00045717 22553 2024-05-08 17:21:23,085 INFO [main.py:798]
{rank 0/128} MD step = 139000 step time: 00:00:00.294003 Performance: 28.873 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:21:34,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 140.63 8624.9 15414 -6788.8 -6788.8 0.00046669 0.00056194 0.00047622 22556 2024-05-08 17:22:08,288 INFO [main.py:798]
{rank 0/128} MD step = 139100 step time: 00:00:00.338904 Performance: 28.878 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:22:22,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 137.72 8229.2 15094 -6864.9 -6864.9 0.00028573 0.00041907 0.00032383 22562 2024-05-08 17:22:56,196 INFO [main.py:798]
{rank 0/128} MD step = 139200 step time: 00:00:00.298855 Performance: 28.883 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 17:23:15,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 138.18 8286.2 15144 -6858.1 -6858.1 0.00040955 0.00047622 0.00045717 22585 2024-05-08 17:23:50,998 INFO [main.py:798]
{rank 0/128} MD step = 139300 step time: 00:00:00.430100 Performance: 28.884 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:24:09,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 141.75 8633.8 15536 -6902.3 -6902.3 0.00044764 0.00022858 0.00053336 22579 2024-05-08 17:24:44,449 INFO [main.py:798]
{rank 0/128} MD step = 139400 step time: 00:00:00.353945 Performance: 28.887 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:24:58,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 140.38 8513.5 15385 -6871.9 -6871.9 0.00040002 0.00030478 0.00053336 22603 2024-05-08 17:25:33,493 INFO [main.py:798]
{rank 0/128} MD step = 139500 step time: 00:00:00.325477 Performance: 28.890 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:25:48,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 139.43 8495.2 15282 -6786.4 -6786.4 0.00019049 0.00028573 0.00043812 22628 2024-05-08 17:26:23,310 INFO [main.py:798]
{rank 0/128} MD step = 139600 step time: 00:00:00.367466 Performance: 28.894 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:26:34,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 140.8 8556.9 15432 -6874.8 -6874.8 0.00038097 0.00024763 0.00034288 22647 2024-05-08 17:27:11,865 INFO [main.py:798]
{rank 0/128} MD step = 139700 step time: 00:00:00.346117 Performance: 28.898 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 17:27:23,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 139.85 8593.4 15328 -6734.2 -6734.2 0.00038097 0.00037145 0.00062861 22701 2024-05-08 17:28:00,171 INFO [main.py:798]
{rank 0/128} MD step = 139800 step time: 00:00:00.389395 Performance: 28.902 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:28:11,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 139.75 8430.8 15317 -6886.3 -6886.3 0.00053336 0.00026668 0.00038097 22661 2024-05-08 17:28:49,184 INFO [main.py:798]
{rank 0/128} MD step = 139900 step time: 00:00:00.421001 Performance: 28.905 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:29:04,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 139.48 8430 15287 -6857.3 -6857.3 0.00038097 0.00026668 0.00032383 22731 2024-05-08 17:29:35,080 INFO [main.py:798]
{rank 0/128} MD step = 140000 step time: 00:00:00.404053 Performance: 28.910 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:29:52,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 141.54 8583.9 15513 -6929.1 -6929.1 0.00041907 0.00045717 0.00034288 22736 2024-05-08 17:30:26,651 INFO [main.py:798]
{rank 0/128} MD step = 140100 step time: 00:00:00.394585 Performance: 28.913 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:30:40,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 138.1 8278.8 15136 -6857.4 -6857.4 0.00053336 0.00049527 0.00030478 22738 2024-05-08 17:31:12,604 INFO [main.py:798]
{rank 0/128} MD step = 140200 step time: 00:00:00.350933 Performance: 28.918 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 17:31:25,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 138.76 8373 15208 -6834.8 -6834.8 0.00030478 0.00045717 0.0004286 22759 2024-05-08 17:31:58,101 INFO [main.py:798]
{rank 0/128} MD step = 140300 step time: 00:00:00.351073 Performance: 28.923 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:32:16,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 140.01 8534.9 15345 -6810.1 -6810.1 0.00030478 0.00051431 0.00062861 22781 2024-05-08 17:32:50,815 INFO [main.py:798]
{rank 0/128} MD step = 140400 step time: 00:00:00.322572 Performance: 28.925 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:33:05,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 140.45 8577.8 15394 -6816.1 -6816.1 0.00019049 0.00055241 0.00053336 22783 2024-05-08 17:33:40,056 INFO [main.py:798]
{rank 0/128} MD step = 140500 step time: 00:00:00.509225 Performance: 28.929 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:33:54,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 141.2 8693.1 15476 -6782.7 -6782.7 0.00041907 0.00043812 0.00060956 22816 2024-05-08 17:34:28,927 INFO [main.py:798]
{rank 0/128} MD step = 140600 step time: 00:00:00.384302 Performance: 28.932 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 17:34:40,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 139.15 8439 15250 -6811.5 -6811.5 0.00022858 0.00022858 0.00047622 22831 2024-05-08 17:35:15,613 INFO [main.py:798]
{rank 0/128} MD step = 140700 step time: 00:00:00.376860 Performance: 28.937 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 17:35:28,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 138.98 8380.5 15232 -6851.4 -6851.4 0.00026668 0.00037145 0.00055241 22838 2024-05-08 17:35:58,699 INFO [main.py:798]
{rank 0/128} MD step = 140800 step time: 00:00:00.361575 Performance: 28.943 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 17:36:10,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 140.63 8554.4 15413 -6858.3 -6858.3 0.00022858 0.0004905 0.00062861 22866 2024-05-08 17:36:47,970 INFO [main.py:798]
{rank 0/128} MD step = 140900 step time: 00:00:00.392340 Performance: 28.946 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 17:37:00,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 139.21 8456.7 15257 -6800.4 -6800.4 0.00049527 0.00040955 0.00043812 22869 2024-05-08 17:37:37,336 INFO [main.py:798]
{rank 0/128} MD step = 141000 step time: 00:00:00.341487 Performance: 28.950 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 17:37:50,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 142.42 8739.4 15610 -6870.4 -6870.4 0.00011429 0.00053336 0.00045717 22874 2024-05-08 17:38:26,877 INFO [main.py:798]
{rank 0/128} MD step = 141100 step time: 00:00:00.395232 Performance: 28.953 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 17:38:41,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 142.34 8759.5 15600 -6840.7 -6840.7 0.00057146 0.00012382 0.00043812 22913 2024-05-08 17:39:15,000 INFO [main.py:798]
{rank 0/128} MD step = 141200 step time: 00:00:00.295442 Performance: 28.957 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 17:39:26,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 141.63 8693.3 15523 -6829.3 -6829.3 0.00041907 0.00049527 0.00020001 22923 2024-05-08 17:39:59,634 INFO [main.py:798]
{rank 0/128} MD step = 141300 step time: 00:00:00.315652 Performance: 28.962 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 17:40:13,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 140.59 8588.5 15409 -6820.4 -6820.4 0.00043812 0.00040002 0.00043812 22944 2024-05-08 17:40:49,600 INFO [main.py:798]
{rank 0/128} MD step = 141400 step time: 00:00:00.303500 Performance: 28.966 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 17:40:59,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 141.06 8665.2 15460 -6795.2 -6795.2 0.0003143 0.00037145 0.00047622 22940 2024-05-08 17:41:39,005 INFO [main.py:798]
{rank 0/128} MD step = 141500 step time: 00:00:00.298310 Performance: 28.969 ns/day 0.828 hours/ns 1.676 steps/s 2024-05-08 17:41:50,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 140.41 8566 15389 -6823 -6823 0.00049527 0.00021906 0.00040002 22937 2024-05-08 17:42:28,010 INFO [main.py:798]
{rank 0/128} MD step = 141600 step time: 00:00:00.387172 Performance: 28.973 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 17:42:39,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 137.62 8213.7 15084 -6870 -6870 0.00023811 0.00043812 0.00049527 22978 2024-05-08 17:43:14,364 INFO [main.py:798]
{rank 0/128} MD step = 141700 step time: 00:00:00.331027 Performance: 28.977 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 17:43:29,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 140.72 8535.6 15423 -6887.3 -6887.3 0.00036193 0.00023811 0.00045717 22963 2024-05-08 17:44:02,873 INFO [main.py:798]
{rank 0/128} MD step = 141800 step time: 00:00:00.322225 Performance: 28.981 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 17:44:19,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 140.8 8561.8 15432 -6869.9 -6869.9 0.00038097 0.00032383 0.00045717 22987 2024-05-08 17:44:53,879 INFO [main.py:798]
{rank 0/128} MD step = 141900 step time: 00:00:00.382152 Performance: 28.984 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 17:45:21,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 139.26 8523.8 15263 -6739.5 -6739.5 0.00034288 0.00028573 0.00041907 23011 2024-05-08 17:45:53,788 INFO [main.py:798]
{rank 0/128} MD step = 142000 step time: 00:00:00.322747 Performance: 28.984 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 17:46:05,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 139.79 8459.7 15321 -6861.4 -6861.4 0.00041907 0.00041431 0.00036193 23002 2024-05-08 17:46:43,715 INFO [main.py:798]
{rank 0/128} MD step = 142100 step time: 00:00:00.410062 Performance: 28.987 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 17:46:55,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 138.21 8343.5 15148 -6804.8 -6804.8 0.00024763 0.00041907 0.00057146 23051 2024-05-08 17:47:25,949 INFO [main.py:798]
{rank 0/128} MD step = 142200 step time: 00:00:00.270634 Performance: 28.993 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 17:47:41,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 139.06 8528.4 15241 -6712.9 -6712.9 0.00032383 0.00041907 0.00038097 23088 2024-05-08 17:48:15,378 INFO [main.py:798]
{rank 0/128} MD step = 142300 step time: 00:00:00.351653 Performance: 28.997 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 17:48:28,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 138.82 8361.5 15215 -6853.3 -6853.3 0.00028573 0.00027621 0.00053336 23067 2024-05-08 17:49:00,545 INFO [main.py:798]
{rank 0/128} MD step = 142400 step time: 00:00:00.335738 Performance: 29.002 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 17:49:12,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 138.12 8224.9 15139 -6913.7 -6913.7 0.00034288 0.00041907 0.00053336 23085 2024-05-08 17:49:49,616 INFO [main.py:798]
{rank 0/128} MD step = 142500 step time: 00:00:00.364118 Performance: 29.005 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 17:50:02,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 140.31 8551.5 15378 -6826.2 -6826.2 0.00045717 0.00030478 0.00053336 23105 2024-05-08 17:50:38,770 INFO [main.py:798]
{rank 0/128} MD step = 142600 step time: 00:00:00.347793 Performance: 29.009 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 17:50:52,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 142.35 8814.5 15601 -6787 -6787 0.00060956 0.00028573 0.00036193 23134 2024-05-08 17:51:27,206 INFO [main.py:798]
{rank 0/128} MD step = 142700 step time: 00:00:00.318339 Performance: 29.013 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 17:51:40,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 140.01 8500.4 15345 -6844.3 -6844.3 0.00030478 0.00041907 0.00028573 23126 2024-05-08 17:52:09,521 INFO [main.py:798]
{rank 0/128} MD step = 142800 step time: 00:00:00.280661 Performance: 29.019 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 17:52:21,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 140.4 8590.8 15388 -6797 -6797 0.00045717 0.00053336 0.00045717 23144 2024-05-08 17:52:57,928 INFO [main.py:798]
{rank 0/128} MD step = 142900 step time: 00:00:00.320731 Performance: 29.022 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 17:53:10,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 139.36 8480 15274 -6793.9 -6793.9 0.00019049 0.00045717 0.00038097 23140 2024-05-08 17:53:46,997 INFO [main.py:798]
{rank 0/128} MD step = 143000 step time: 00:00:00.346543 Performance: 29.026 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 17:54:02,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 139.61 8512.4 15301 -6788.9 -6788.9 0.00051431 0.00030478 0.00041907 23156 2024-05-08 17:54:34,422 INFO [main.py:798]
{rank 0/128} MD step = 143100 step time: 00:00:00.315186 Performance: 29.030 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 17:54:45,828 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 142.76 8767.2 15647 -6879.5 -6879.5 0.00038097 0.00034288 0.00047622 23176 2024-05-08 17:55:22,515 INFO [main.py:798]
{rank 0/128} MD step = 143200 step time: 00:00:00.314620 Performance: 29.034 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 17:55:35,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 137.55 8243.7 15075 -6831.7 -6831.7 0.00054289 0.00049527 0.00043812 23183 2024-05-08 17:56:08,891 INFO [main.py:798]
{rank 0/128} MD step = 143300 step time: 00:00:00.345695 Performance: 29.038 ns/day 0.826 hours/ns 1.680 steps/s 2024-05-08 17:56:25,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 141.12 8663 15467 -6804 -6804 0.00032383 0.00038097 0.00041907 23208 2024-05-08 17:56:59,940 INFO [main.py:798]
{rank 0/128} MD step = 143400 step time: 00:00:00.391966 Performance: 29.041 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 17:57:12,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 141.24 8626.2 15480 -6853.7 -6853.7 0.00045717 0.00027621 0.00030478 23237 2024-05-08 17:57:45,455 INFO [main.py:798]
{rank 0/128} MD step = 143500 step time: 00:00:00.383854 Performance: 29.046 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 17:57:56,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 138.51 8444.2 15181 -6736.7 -6736.7 0.00030478 0.00045717 0.00028573 23241 2024-05-08 17:58:31,743 INFO [main.py:798]
{rank 0/128} MD step = 143600 step time: 00:00:00.308063 Performance: 29.051 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 17:58:45,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 142.52 8795.1 15620 -6825.2 -6825.2 0.00053336 0.00053336 0.00038097 23230 2024-05-08 17:59:20,705 INFO [main.py:798]
{rank 0/128} MD step = 143700 step time: 00:00:00.343898 Performance: 29.054 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 17:59:30,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 138.19 8294.6 15146 -6851.7 -6851.7 0.00030478 0.00057146 0.00030002 23248 2024-05-08 18:00:07,724 INFO [main.py:798]
{rank 0/128} MD step = 143800 step time: 00:00:00.289194 Performance: 29.058 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:00:18,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 141.38 8568.9 15495 -6926.6 -6926.6 0.00034288 0.00034288 0.0006667 23270 2024-05-08 18:00:54,674 INFO [main.py:798]
{rank 0/128} MD step = 143900 step time: 00:00:00.362803 Performance: 29.063 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:01:11,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 140.01 8486.1 15346 -6859.5 -6859.5 0.00038097 0.00030478 0.00041907 23264 2024-05-08 18:01:43,378 INFO [main.py:798]
{rank 0/128} MD step = 144000 step time: 00:00:00.446340 Performance: 29.066 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:01:56,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 139.96 8532.9 15340 -6806.9 -6806.9 0.00057146 0.0003524 0.00051431 23304 2024-05-08 18:02:29,992 INFO [main.py:798]
{rank 0/128} MD step = 144100 step time: 00:00:00.324423 Performance: 29.071 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 18:02:46,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 141.42 8619 15500 -6880.5 -6880.5 0.00033335 0.00040002 0.00051431 23304 2024-05-08 18:03:19,418 INFO [main.py:798]
{rank 0/128} MD step = 144200 step time: 00:00:00.326850 Performance: 29.074 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:03:34,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 138.66 8341 15197 -6856.1 -6856.1 0.00030478 0.00015239 0.00036193 23322 2024-05-08 18:04:14,997 INFO [main.py:798]
{rank 0/128} MD step = 144300 step time: 00:00:00.351141 Performance: 29.075 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:04:27,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 140.27 8561.8 15374 -6812.2 -6812.2 0.00047622 0.00045717 0.00057146 23340 2024-05-08 18:04:55,989 INFO [main.py:798]
{rank 0/128} MD step = 144400 step time: 00:00:00.393347 Performance: 29.082 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:05:07,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 139.39 8392.3 15278 -6885.5 -6885.5 0.00032383 0.00028573 0.00021906 23369 2024-05-08 18:05:41,184 INFO [main.py:798]
{rank 0/128} MD step = 144500 step time: 00:00:00.271326 Performance: 29.086 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:05:59,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 138.89 8295.5 15223 -6927.4 -6927.4 0.00038097 0.00038097 0.00030478 23360 2024-05-08 18:06:34,778 INFO [main.py:798]
{rank 0/128} MD step = 144600 step time: 00:00:00.264789 Performance: 29.088 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 18:06:49,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 139.49 8471.6 15288 -6816.8 -6816.8 0.00060956 0.00023335 0.0003905 23376 2024-05-08 18:07:25,322 INFO [main.py:798]
{rank 0/128} MD step = 144700 step time: 00:00:00.296237 Performance: 29.091 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:07:41,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 139.86 8494.1 15329 -6834.7 -6834.7 0.00028335 0.00024763 0.00055241 23383 2024-05-08 18:08:14,366 INFO [main.py:798]
{rank 0/128} MD step = 144800 step time: 00:00:00.295500 Performance: 29.095 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:08:32,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 137.84 8291.4 15107 -6816.1 -6816.1 0.00055241 0.00034288 0.00041907 23409 2024-05-08 18:09:04,236 INFO [main.py:798]
{rank 0/128} MD step = 144900 step time: 00:00:00.331429 Performance: 29.098 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:09:16,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 139.16 8448 15252 -6804.2 -6804.2 0.00028573 0.0003905 0.00051431 23440 2024-05-08 18:09:51,234 INFO [main.py:798]
{rank 0/128} MD step = 145000 step time: 00:00:00.287579 Performance: 29.102 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:10:07,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 137.45 8234.3 15064 -6830.1 -6830.1 0.00032383 0.00053336 0.00064766 23459 2024-05-08 18:10:45,346 INFO [main.py:798]
{rank 0/128} MD step = 145100 step time: 00:00:00.286981 Performance: 29.104 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:11:00,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 137.46 8247.7 15065 -6817.7 -6817.7 0.00054289 0.00032383 0.00053336 23457 2024-05-08 18:11:37,297 INFO [main.py:798]
{rank 0/128} MD step = 145200 step time: 00:00:00.323638 Performance: 29.107 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 18:11:48,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 140.5 8553.9 15399 -6844.6 -6844.6 0.00029525 0.00034288 0.00045955 23485 2024-05-08 18:12:26,538 INFO [main.py:798]
{rank 0/128} MD step = 145300 step time: 00:00:00.366595 Performance: 29.110 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:12:38,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 140.05 8506.6 15349 -6842.5 -6842.5 0.00045717 0.00019049 0.00053336 23496 2024-05-08 18:13:08,843 INFO [main.py:798]
{rank 0/128} MD step = 145400 step time: 00:00:00.360409 Performance: 29.116 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:13:34,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 139.86 8514.5 15329 -6814.7 -6814.7 0.00053336 0.00053336 0.00038097 23519 2024-05-08 18:14:06,913 INFO [main.py:798]
{rank 0/128} MD step = 145500 step time: 00:00:00.364103 Performance: 29.116 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:14:26,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 140.07 8429 15352 -6922.6 -6922.6 0.00030478 0.00011429 0.00022858 23526 2024-05-08 18:15:02,656 INFO [main.py:798]
{rank 0/128} MD step = 145600 step time: 00:00:00.384622 Performance: 29.117 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:15:13,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 139.81 8425.4 15324 -6898.2 -6898.2 0.00038097 0.00034288 0.00087624 23546 2024-05-08 18:15:48,295 INFO [main.py:798]
{rank 0/128} MD step = 145700 step time: 00:00:00.340526 Performance: 29.122 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 18:15:59,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 138.65 8399 15197 -6797.7 -6797.7 0.00030478 0.00022858 0.00060956 23593 2024-05-08 18:16:32,968 INFO [main.py:798]
{rank 0/128} MD step = 145800 step time: 00:00:00.389014 Performance: 29.127 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:16:53,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 139.96 8529.1 15340 -6811.2 -6811.2 0.00043812 1.9049e-05 0.00041907 23582 2024-05-08 18:17:24,043 INFO [main.py:798]
{rank 0/128} MD step = 145900 step time: 00:00:00.342915 Performance: 29.130 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:17:36,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 139.44 8410.9 15283 -6871.9 -6871.9 0.00040002 0.00049527 0.00040002 23602 2024-05-08 18:18:12,026 INFO [main.py:798]
{rank 0/128} MD step = 146000 step time: 00:00:00.369022 Performance: 29.134 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:18:24,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 140.06 8534.4 15351 -6816.3 -6816.3 0.00038097 0.00038097 0.00068575 23630 2024-05-08 18:19:03,352 INFO [main.py:798]
{rank 0/128} MD step = 146100 step time: 00:00:00.339861 Performance: 29.136 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:19:18,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 141.17 8693.9 15473 -6779 -6779 0.00036193 0.00030478 0.00041431 23646 2024-05-08 18:19:49,443 INFO [main.py:798]
{rank 0/128} MD step = 146200 step time: 00:00:00.365676 Performance: 29.141 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 18:20:00,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 139.48 8447 15288 -6840.7 -6840.7 0.00064766 0.00043812 0.00060956 23646 2024-05-08 18:20:37,891 INFO [main.py:798]
{rank 0/128} MD step = 146300 step time: 00:00:00.328351 Performance: 29.144 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:20:56,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 139.44 8377.2 15283 -6906.1 -6906.1 0.00041907 0.00026668 0.00063813 23653 2024-05-08 18:21:31,656 INFO [main.py:798]
{rank 0/128} MD step = 146400 step time: 00:00:00.320862 Performance: 29.146 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:21:46,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 140.32 8459.1 15379 -6920 -6920 0.00045717 0.00049527 0.00043812 23677 2024-05-08 18:22:19,410 INFO [main.py:798]
{rank 0/128} MD step = 146500 step time: 00:00:00.361059 Performance: 29.150 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:22:29,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 138.9 8325.6 15223 -6897.6 -6897.6 0.00038097 0.00028573 0.00051431 23682 2024-05-08 18:23:03,000 INFO [main.py:798]
{rank 0/128} MD step = 146600 step time: 00:00:00.391160 Performance: 29.155 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 18:23:13,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 139.59 8440.5 15299 -6858.6 -6858.6 0.00020477 0.00024763 0.00057146 23721 2024-05-08 18:23:46,167 INFO [main.py:798]
{rank 0/128} MD step = 146700 step time: 00:00:00.365123 Performance: 29.161 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 18:23:57,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 138.49 8346.9 15179 -6832.1 -6832.1 0.00049527 0.00028573 0.00026668 23724 2024-05-08 18:24:32,667 INFO [main.py:798]
{rank 0/128} MD step = 146800 step time: 00:00:00.322280 Performance: 29.165 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 18:24:43,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 140.81 8568 15433 -6865.4 -6865.4 0.00045717 0.0003524 0.00049527 23729 2024-05-08 18:25:17,837 INFO [main.py:798]
{rank 0/128} MD step = 146900 step time: 00:00:00.289518 Performance: 29.170 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 18:25:29,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 138.51 8324.7 15181 -6856.7 -6856.7 0.00030478 0.00024763 0.00043812 23758 2024-05-08 18:25:58,677 INFO [main.py:798]
{rank 0/128} MD step = 147000 step time: 00:00:00.349151 Performance: 29.176 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 18:26:11,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 137.91 8323.6 15115 -6791.7 -6791.7 0.00055241 0.00049527 0.00064766 23764 2024-05-08 18:26:44,487 INFO [main.py:798]
{rank 0/128} MD step = 147100 step time: 00:00:00.282734 Performance: 29.180 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 18:26:55,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 139.68 8486.7 15309 -6822.7 -6822.7 0.00038097 0.00040002 0.00041907 23751 2024-05-08 18:27:32,237 INFO [main.py:798]
{rank 0/128} MD step = 147200 step time: 00:00:00.318057 Performance: 29.184 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 18:27:41,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 141.62 8622 15522 -6899.5 -6899.5 0.00016191 0.00045717 0.00038097 23779 2024-05-08 18:28:24,229 INFO [main.py:798]
{rank 0/128} MD step = 147300 step time: 00:00:00.406135 Performance: 29.187 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 18:28:36,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 139.22 8433 15259 -6826 -6826 2.8573e-05 0.00038097 0.00041907 23813 2024-05-08 18:29:09,419 INFO [main.py:798]
{rank 0/128} MD step = 147400 step time: 00:00:00.312793 Performance: 29.191 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 18:29:23,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 141.99 8817.3 15562 -6744.7 -6744.7 0.00055241 0.00057146 0.00038097 23849 2024-05-08 18:29:52,241 INFO [main.py:798]
{rank 0/128} MD step = 147500 step time: 00:00:00.328027 Performance: 29.197 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 18:30:04,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 140.04 8513.7 15349 -6835.1 -6835.1 0.00030478 0.00056194 0.00038097 23838 2024-05-08 18:30:38,839 INFO [main.py:798]
{rank 0/128} MD step = 147600 step time: 00:00:00.351601 Performance: 29.201 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 18:30:50,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 138.79 8333.2 15212 -6878.5 -6878.5 0.00038097 0.00045717 0.00059051 23865 2024-05-08 18:31:33,223 INFO [main.py:798]
{rank 0/128} MD step = 147700 step time: 00:00:00.310388 Performance: 29.203 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 18:31:40,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 139.62 8524.4 15302 -6778 -6778 0.00020954 0.00057146 0.00041907 23896 2024-05-08 18:32:20,975 INFO [main.py:798]
{rank 0/128} MD step = 147800 step time: 00:00:00.302391 Performance: 29.206 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 18:32:32,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 140.83 8546.8 15435 -6888.5 -6888.5 0.00026668 0.00047622 0.00030478 23890 2024-05-08 18:33:05,909 INFO [main.py:798]
{rank 0/128} MD step = 147900 step time: 00:00:00.298504 Performance: 29.211 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 18:33:18,010 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 139.3 8435.6 15268 -6832.4 -6832.4 0.00040002 0.00030478 0.00072385 23896 2024-05-08 18:33:58,333 INFO [main.py:798]
{rank 0/128} MD step = 148000 step time: 00:00:00.320955 Performance: 29.213 ns/day 0.822 hours/ns 1.691 steps/s 2024-05-08 18:34:08,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 139.44 8485 15283 -6797.6 -6797.6 0.00024763 0.00032383 0.00034288 23953 2024-05-08 18:34:42,719 INFO [main.py:798]
{rank 0/128} MD step = 148100 step time: 00:00:00.315107 Performance: 29.218 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 18:34:53,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 138.93 8396.8 15227 -6829.9 -6829.9 0.00038097 0.00028573 0.00045717 23938 2024-05-08 18:35:27,436 INFO [main.py:798]
{rank 0/128} MD step = 148200 step time: 00:00:00.399821 Performance: 29.223 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 18:35:38,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 139.44 8427.5 15283 -6855.1 -6855.1 0.00046669 0.0003524 0.00041907 23948 2024-05-08 18:36:13,290 INFO [main.py:798]
{rank 0/128} MD step = 148300 step time: 00:00:00.309912 Performance: 29.228 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 18:36:27,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 138.04 8298.9 15129 -6830.3 -6830.3 0.00041907 0.00028573 0.00041907 23982 2024-05-08 18:37:00,616 INFO [main.py:798]
{rank 0/128} MD step = 148400 step time: 00:00:00.329383 Performance: 29.231 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 18:37:14,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 139.71 8552 15312 -6760.5 -6760.5 0.00041907 0.00034288 0.00045717 24014 2024-05-08 18:37:47,738 INFO [main.py:798]
{rank 0/128} MD step = 148500 step time: 00:00:00.340176 Performance: 29.235 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 18:37:59,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 141.95 8656.8 15558 -6901.2 -6901.2 0.00034288 0.00060956 0.00043812 24007 2024-05-08 18:38:31,680 INFO [main.py:798]
{rank 0/128} MD step = 148600 step time: 00:00:00.312074 Performance: 29.241 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 18:38:44,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 141.36 8702.2 15493 -6790.6 -6790.6 0.00022858 0.00030478 0.00060956 24002 2024-05-08 18:39:18,645 INFO [main.py:798]
{rank 0/128} MD step = 148700 step time: 00:00:00.319485 Performance: 29.245 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 18:39:32,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 139.32 8363.6 15269 -6905.9 -6905.9 0.00038097 0.00034288 0.00072385 24031 2024-05-08 18:40:02,456 INFO [main.py:798]
{rank 0/128} MD step = 148800 step time: 00:00:00.361015 Performance: 29.250 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 18:40:18,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 139.4 8471.3 15279 -6807.5 -6807.5 0.00043812 0.00045717 0.00053336 24076 2024-05-08 18:40:49,086 INFO [main.py:798]
{rank 0/128} MD step = 148900 step time: 00:00:00.310408 Performance: 29.254 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:41:04,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 141.16 8632.3 15472 -6839.3 -6839.3 0.00043812 0.00045717 0.00045717 24086 2024-05-08 18:41:39,598 INFO [main.py:798]
{rank 0/128} MD step = 149000 step time: 00:00:00.279075 Performance: 29.257 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:42:01,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 140.65 8603.1 15415 -6811.8 -6811.8 0.00043812 0.00045717 0.00055241 24112 2024-05-08 18:42:33,328 INFO [main.py:798]
{rank 0/128} MD step = 149100 step time: 00:00:00.281857 Performance: 29.258 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:43:00,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 140.92 8591.4 15445 -6853.4 -6853.4 0.00030478 0.00019049 0.00043812 24124 2024-05-08 18:43:36,774 INFO [main.py:798]
{rank 0/128} MD step = 149200 step time: 00:00:00.370790 Performance: 29.257 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:43:54,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 134.38 7901.7 14728 -6826.3 -6826.3 0.00038097 0.00034288 0.00057146 24123 2024-05-08 18:44:31,208 INFO [main.py:798]
{rank 0/128} MD step = 149300 step time: 00:00:00.358511 Performance: 29.258 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:44:48,378 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 139.72 8451.2 15313 -6862.2 -6862.2 0.00030478 0.00041907 0.00056194 24169 2024-05-08 18:45:20,217 INFO [main.py:798]
{rank 0/128} MD step = 149400 step time: 00:00:00.316540 Performance: 29.262 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:45:41,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 139.67 8410.9 15308 -6897.3 -6897.3 0.00038097 0.00041907 0.00034288 24177 2024-05-08 18:46:18,463 INFO [main.py:798]
{rank 0/128} MD step = 149500 step time: 00:00:00.304250 Performance: 29.262 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 18:46:34,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 141.22 8639.6 15478 -6838.8 -6838.8 0.00033335 0.00038097 0.00040002 24172 2024-05-08 18:47:07,727 INFO [main.py:798]
{rank 0/128} MD step = 149600 step time: 00:00:00.260011 Performance: 29.265 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 18:47:24,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 139.95 8484.8 15339 -6853.9 -6853.9 0.00014287 0.00041907 0.00059051 24197 2024-05-08 18:48:01,926 INFO [main.py:798]
{rank 0/128} MD step = 149700 step time: 00:00:00.286429 Performance: 29.267 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 18:48:14,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 139.56 8493 15296 -6803.1 -6803.1 0.00057146 0.00030478 0.00060956 24230 2024-05-08 18:48:50,124 INFO [main.py:798]
{rank 0/128} MD step = 149800 step time: 00:00:00.340655 Performance: 29.271 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 18:49:03,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 139.99 8510.1 15344 -6833.4 -6833.4 0.00036193 0.00051431 0.00047622 24220 2024-05-08 18:49:38,318 INFO [main.py:798]
{rank 0/128} MD step = 149900 step time: 00:00:00.320407 Performance: 29.274 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 18:49:51,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 141.38 8704.1 15495 -6791.3 -6791.3 0.00041907 0.00057146 0.00023811 24207 2024-05-08 18:50:27,581 INFO [main.py:798]
{rank 0/128} MD step = 150000 step time: 00:00:00.347806 Performance: 29.277 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 18:50:38,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 140.34 8582.4 15381 -6798.9 -6798.9 0.00032383 0.00015239 0.00053336 24245 2024-05-08 18:51:08,783 INFO [main.py:798]
{rank 0/128} MD step = 150100 step time: 00:00:00.291124 Performance: 29.283 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 18:51:21,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 140.21 8560.9 15367 -6805.9 -6805.9 0.00034288 0.0003143 0.00034288 24261 2024-05-08 18:51:58,119 INFO [main.py:798]
{rank 0/128} MD step = 150200 step time: 00:00:00.312590 Performance: 29.286 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:52:10,108 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 140.87 8569.2 15440 -6870.7 -6870.7 0.00041907 0.00049527 0.00060956 24276 2024-05-08 18:52:45,095 INFO [main.py:798]
{rank 0/128} MD step = 150300 step time: 00:00:00.404737 Performance: 29.290 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:52:56,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 142.21 8755 15586 -6831 -6831 0.00015239 0.00053336 0.00053336 24278 2024-05-08 18:53:30,225 INFO [main.py:798]
{rank 0/128} MD step = 150400 step time: 00:00:00.421050 Performance: 29.295 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:53:57,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 139.61 8532.3 15302 -6769.5 -6769.5 0.00022858 0.00040002 0.00049527 24294 2024-05-08 18:54:37,362 INFO [main.py:798]
{rank 0/128} MD step = 150500 step time: 00:00:00.402239 Performance: 29.292 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:54:54,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 141.24 8642 15480 -6838.5 -6838.5 0.00023811 0.00015239 0.00038097 24280 2024-05-08 18:55:27,643 INFO [main.py:798]
{rank 0/128} MD step = 150600 step time: 00:00:00.299212 Performance: 29.295 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:55:44,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 139.73 8476.1 15314 -6838.2 -6838.2 0.00022858 0.00015239 0.00045717 24334 2024-05-08 18:56:21,314 INFO [main.py:798]
{rank 0/128} MD step = 150700 step time: 00:00:00.371027 Performance: 29.297 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 18:56:33,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 140.09 8545.6 15355 -6809 -6809 0.0004905 0.00045717 0.00051431 24340 2024-05-08 18:57:09,702 INFO [main.py:798]
{rank 0/128} MD step = 150800 step time: 00:00:00.417240 Performance: 29.300 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 18:57:23,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 141.49 8735.3 15507 -6771.8 -6771.8 0.00015239 0.00041907 0.00045717 24353 2024-05-08 18:57:59,619 INFO [main.py:798]
{rank 0/128} MD step = 150900 step time: 00:00:00.413892 Performance: 29.303 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 18:58:13,601 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 141.37 8679.4 15494 -6814.4 -6814.4 0.00040002 0.00053336 0.00055241 24380 2024-05-08 18:58:48,164 INFO [main.py:798]
{rank 0/128} MD step = 151000 step time: 00:00:00.367662 Performance: 29.307 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 18:59:02,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 139.01 8342.3 15236 -6893.4 -6893.4 0.00030478 0.00040002 0.00041907 24384 2024-05-08 18:59:33,446 INFO [main.py:798]
{rank 0/128} MD step = 151100 step time: 00:00:00.290880 Performance: 29.311 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 18:59:40,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 139.31 8370.1 15268 -6898.1 -6898.1 0.00045717 0.00045717 0.00036193 24413 2024-05-08 19:00:17,691 INFO [main.py:798]
{rank 0/128} MD step = 151200 step time: 00:00:00.366834 Performance: 29.316 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 19:00:34,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 140.82 8563.7 15434 -6870.5 -6870.5 0.00045717 0.00047622 0.00045717 24408 2024-05-08 19:01:07,616 INFO [main.py:798]
{rank 0/128} MD step = 151300 step time: 00:00:00.365556 Performance: 29.319 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 19:01:19,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 140.13 8508 15359 -6850.6 -6850.6 0.00027144 0.00045717 0.00051431 24421 2024-05-08 19:01:55,486 INFO [main.py:798]
{rank 0/128} MD step = 151400 step time: 00:00:00.309927 Performance: 29.323 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:02:08,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 139.41 8465.7 15280 -6814 -6814 0.00045717 0.00019049 0.00040002 24450 2024-05-08 19:02:42,074 INFO [main.py:798]
{rank 0/128} MD step = 151500 step time: 00:00:00.350177 Performance: 29.327 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:02:54,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 142.05 8697.5 15569 -6871.7 -6871.7 0.00030478 0.00026668 0.00038097 24472 2024-05-08 19:03:26,374 INFO [main.py:798]
{rank 0/128} MD step = 151600 step time: 00:00:00.282855 Performance: 29.332 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:03:43,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 138.66 8308.1 15197 -6889.4 -6889.4 0.00041907 0.00045717 0.00068575 24469 2024-05-08 19:04:23,969 INFO [main.py:798]
{rank 0/128} MD step = 151700 step time: 00:00:00.361546 Performance: 29.332 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 19:04:35,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 137.89 8290.8 15113 -6822.2 -6822.2 0.00060956 0.00032383 0.00041907 24481 2024-05-08 19:05:07,791 INFO [main.py:798]
{rank 0/128} MD step = 151800 step time: 00:00:00.371644 Performance: 29.337 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:05:18,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 142.28 8698 15594 -6895.9 -6895.9 0.00055241 0.00049527 0.00038097 24489 2024-05-08 19:05:59,676 INFO [main.py:798]
{rank 0/128} MD step = 151900 step time: 00:00:00.365939 Performance: 29.339 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:06:11,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 142.19 8709.9 15585 -6874.8 -6874.8 0.00034288 0.00032383 0.0003905 24502 2024-05-08 19:06:45,208 INFO [main.py:798]
{rank 0/128} MD step = 152000 step time: 00:00:00.355520 Performance: 29.344 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:06:58,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 139.91 8494.3 15334 -6840.1 -6840.1 0.00053336 0.00026668 0.00040955 24560 2024-05-08 19:07:32,737 INFO [main.py:798]
{rank 0/128} MD step = 152100 step time: 00:00:00.293908 Performance: 29.347 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 19:07:44,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 140.15 8488.4 15361 -6872.4 -6872.4 0.00033335 0.00040955 0.00045717 24542 2024-05-08 19:08:16,177 INFO [main.py:798]
{rank 0/128} MD step = 152200 step time: 00:00:00.439736 Performance: 29.352 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 19:08:28,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 140.78 8521.9 15429 -6907.4 -6907.4 0.00034288 0.00052384 0.00038097 24579 2024-05-08 19:09:00,892 INFO [main.py:798]
{rank 0/128} MD step = 152300 step time: 00:00:00.379844 Performance: 29.357 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 19:09:11,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 139.77 8524.5 15319 -6794.4 -6794.4 0.00022858 0.00032383 0.00053336 24579 2024-05-08 19:09:47,235 INFO [main.py:798]
{rank 0/128} MD step = 152400 step time: 00:00:00.357267 Performance: 29.361 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 19:09:58,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 139.57 8457.8 15297 -6839.3 -6839.3 0.00020001 0.00041907 0.00038097 24619 2024-05-08 19:10:32,053 INFO [main.py:798]
{rank 0/128} MD step = 152500 step time: 00:00:00.350773 Performance: 29.366 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 19:10:40,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 139.55 8472.5 15295 -6822 -6822 0.00036193 0.00041907 0.00057146 24617 2024-05-08 19:11:16,953 INFO [main.py:798]
{rank 0/128} MD step = 152600 step time: 00:00:00.350979 Performance: 29.370 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:11:29,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 140.06 8526.2 15351 -6824.4 -6824.4 0.00052384 0.00030478 0.00052384 24646 2024-05-08 19:12:04,993 INFO [main.py:798]
{rank 0/128} MD step = 152700 step time: 00:00:00.378644 Performance: 29.374 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:12:17,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 139.35 8401.3 15273 -6871.9 -6871.9 0.00040002 0.00038097 0.00041907 24658 2024-05-08 19:12:52,794 INFO [main.py:798]
{rank 0/128} MD step = 152800 step time: 00:00:00.346178 Performance: 29.377 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:13:13,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 142.02 8665.8 15565 -6899.4 -6899.4 0.00026668 0.00045717 0.00049527 24674 2024-05-08 19:13:44,880 INFO [main.py:798]
{rank 0/128} MD step = 152900 step time: 00:00:00.306472 Performance: 29.380 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:14:06,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 141.56 8661.1 15516 -6854.5 -6854.5 0.00026668 0.00043812 0.00041907 24700 2024-05-08 19:14:39,509 INFO [main.py:798]
{rank 0/128} MD step = 153000 step time: 00:00:00.390596 Performance: 29.381 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 19:14:51,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 139.3 8417.1 15268 -6850.8 -6850.8 0.00026668 0.00041907 0.00049527 24702 2024-05-08 19:15:26,452 INFO [main.py:798]
{rank 0/128} MD step = 153100 step time: 00:00:00.301670 Performance: 29.385 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:15:44,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 138.06 8324.8 15131 -6806.5 -6806.5 0.00049527 0.00040002 0.00045717 24726 2024-05-08 19:16:16,786 INFO [main.py:798]
{rank 0/128} MD step = 153200 step time: 00:00:00.360342 Performance: 29.388 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:16:28,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 141.08 8664.1 15463 -6798.6 -6798.6 0.00022858 0.00041907 0.00053336 24762 2024-05-08 19:17:04,195 INFO [main.py:798]
{rank 0/128} MD step = 153300 step time: 00:00:00.295338 Performance: 29.391 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 19:17:16,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 138.49 8243 15178 -6935.4 -6935.4 0.00030478 0.00022382 0.00048574 24741 2024-05-08 19:17:52,984 INFO [main.py:798]
{rank 0/128} MD step = 153400 step time: 00:00:00.315942 Performance: 29.395 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 19:18:04,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 141.81 8775.6 15542 -6766.6 -6766.6 0.00040955 0.00038097 0.00060956 24779 2024-05-08 19:18:36,002 INFO [main.py:798]
{rank 0/128} MD step = 153500 step time: 00:00:00.395313 Performance: 29.400 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 19:18:47,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 141.43 8651.3 15500 -6849.2 -6849.2 0.00040002 0.00034288 0.00057146 24796 2024-05-08 19:19:25,187 INFO [main.py:798]
{rank 0/128} MD step = 153600 step time: 00:00:00.346540 Performance: 29.403 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 19:19:39,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 137.81 8302.8 15104 -6801.1 -6801.1 0.00037145 0.00036193 0.00040002 24819 2024-05-08 19:20:16,870 INFO [main.py:798]
{rank 0/128} MD step = 153700 step time: 00:00:00.373193 Performance: 29.405 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 19:20:30,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 140.17 8517.6 15363 -6845.6 -6845.6 0.00041907 0.00052384 0.00045717 24825 2024-05-08 19:21:01,241 INFO [main.py:798]
{rank 0/128} MD step = 153800 step time: 00:00:00.304171 Performance: 29.410 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 19:21:12,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 140.35 8599.2 15382 -6783.2 -6783.2 0.00030478 0.00057146 0.00055241 24839 2024-05-08 19:21:48,708 INFO [main.py:798]
{rank 0/128} MD step = 153900 step time: 00:00:00.331516 Performance: 29.414 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 19:22:02,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 139.93 8520.5 15337 -6816.3 -6816.3 0.00022858 0.00022858 0.00053336 24864 2024-05-08 19:22:38,026 INFO [main.py:798]
{rank 0/128} MD step = 154000 step time: 00:00:00.412293 Performance: 29.417 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 19:22:51,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 140.24 8537.5 15370 -6832.8 -6832.8 0.00060956 0.00049527 0.00043812 24861 2024-05-08 19:23:20,140 INFO [main.py:798]
{rank 0/128} MD step = 154100 step time: 00:00:00.364197 Performance: 29.422 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 19:23:36,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 141.91 8693 15554 -6860.7 -6860.7 0.00028573 0.00026668 0.00038097 24896 2024-05-08 19:24:09,113 INFO [main.py:798]
{rank 0/128} MD step = 154200 step time: 00:00:00.296356 Performance: 29.425 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 19:24:20,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 140.62 8511.5 15412 -6900.8 -6900.8 0.00028573 0.0003905 0.00038097 24911 2024-05-08 19:24:54,969 INFO [main.py:798]
{rank 0/128} MD step = 154300 step time: 00:00:00.324099 Performance: 29.429 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 19:25:08,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 141.72 8681.8 15532 -6850.5 -6850.5 0.00041907 0.00045717 0.00030478 24950 2024-05-08 19:25:41,329 INFO [main.py:798]
{rank 0/128} MD step = 154400 step time: 00:00:00.318076 Performance: 29.433 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 19:25:53,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 139.45 8461 15284 -6822.6 -6822.6 0.00049527 0.00049527 0.00040002 24973 2024-05-08 19:26:34,095 INFO [main.py:798]
{rank 0/128} MD step = 154500 step time: 00:00:00.287019 Performance: 29.435 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 19:26:45,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 138.07 8273.8 15133 -6859.2 -6859.2 0.00045717 0.00045717 0.00045717 24964 2024-05-08 19:27:17,017 INFO [main.py:798]
{rank 0/128} MD step = 154600 step time: 00:00:00.255290 Performance: 29.440 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:27:27,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 139.56 8556.9 15296 -6738.7 -6738.7 0.00053336 0.00034288 0.00057146 24988 2024-05-08 19:28:05,645 INFO [main.py:798]
{rank 0/128} MD step = 154700 step time: 00:00:00.297876 Performance: 29.444 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:28:26,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 140.42 8614.8 15390 -6775.5 -6775.5 0.00047622 0.00048574 0.00047622 25013 2024-05-08 19:29:04,933 INFO [main.py:798]
{rank 0/128} MD step = 154800 step time: 00:00:00.396813 Performance: 29.444 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:29:18,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 140.66 8469.9 15417 -6946.7 -6946.7 0.00040002 0.00060956 0.00049527 25005 2024-05-08 19:29:55,032 INFO [main.py:798]
{rank 0/128} MD step = 154900 step time: 00:00:00.370099 Performance: 29.446 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:30:10,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 138.65 8377.5 15196 -6818.5 -6818.5 0.00047622 0.00036193 0.00064766 25067 2024-05-08 19:30:43,013 INFO [main.py:798]
{rank 0/128} MD step = 155000 step time: 00:00:00.375537 Performance: 29.450 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:31:00,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 139.02 8342.9 15237 -6894.3 -6894.3 0.00049527 0.00045717 0.00052384 25068 2024-05-08 19:31:31,681 INFO [main.py:798]
{rank 0/128} MD step = 155100 step time: 00:00:00.355859 Performance: 29.453 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 19:31:44,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 140.42 8505.7 15390 -6884 -6884 0.00021906 0.00049527 0.00053336 25075 2024-05-08 19:32:19,587 INFO [main.py:798]
{rank 0/128} MD step = 155200 step time: 00:00:00.387493 Performance: 29.456 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 19:32:30,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 140.71 8576.4 15421 -6845.1 -6845.1 0.00026668 0.00034288 0.00034288 25112 2024-05-08 19:33:12,810 INFO [main.py:798]
{rank 0/128} MD step = 155300 step time: 00:00:00.363118 Performance: 29.458 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 19:33:23,961 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 137.78 8238.2 15101 -6862.9 -6862.9 0.00030478 0.00015239 0.0003524 25115 2024-05-08 19:34:00,977 INFO [main.py:798]
{rank 0/128} MD step = 155400 step time: 00:00:00.338092 Performance: 29.462 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 19:34:11,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 139.4 8431.4 15279 -6847.5 -6847.5 0.00041907 0.00034288 0.00055241 25149 2024-05-08 19:34:46,792 INFO [main.py:798]
{rank 0/128} MD step = 155500 step time: 00:00:00.347618 Performance: 29.466 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 19:34:58,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 142.7 8817.5 15640 -6822.7 -6822.7 0.00038097 0.00038097 0.00057146 25142 2024-05-08 19:35:32,359 INFO [main.py:798]
{rank 0/128} MD step = 155600 step time: 00:00:00.365078 Performance: 29.470 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 19:35:45,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 140 8606.5 15345 -6738.1 -6738.1 0.00038097 0.00041907 0.00053336 25166 2024-05-08 19:36:20,927 INFO [main.py:798]
{rank 0/128} MD step = 155700 step time: 00:00:00.391653 Performance: 29.473 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 19:36:33,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 141.98 8769.2 15561 -6792.2 -6792.2 0.00038097 0.00020954 0.00059051 25194 2024-05-08 19:37:05,264 INFO [main.py:798]
{rank 0/128} MD step = 155800 step time: 00:00:00.386236 Performance: 29.478 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 19:37:15,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 139.73 8460.7 15314 -6853.6 -6853.6 0.00045717 0.00047622 0.00024763 25196 2024-05-08 19:37:48,617 INFO [main.py:798]
{rank 0/128} MD step = 155900 step time: 00:00:00.369203 Performance: 29.483 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 19:38:00,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 139.5 8486.4 15290 -6803.3 -6803.3 0.00040002 0.00038097 0.00049527 25226 2024-05-08 19:38:31,192 INFO [main.py:798]
{rank 0/128} MD step = 156000 step time: 00:00:00.263477 Performance: 29.488 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 19:38:49,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 137.95 8313.4 15120 -6806.5 -6806.5 0.00041907 0.00032383 0.00045717 25263 2024-05-08 19:39:22,059 INFO [main.py:798]
{rank 0/128} MD step = 156100 step time: 00:00:00.284318 Performance: 29.490 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 19:39:40,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 140.15 8519.7 15361 -6841.4 -6841.4 0.00034288 0.00045717 0.00041907 25278 2024-05-08 19:40:10,970 INFO [main.py:798]
{rank 0/128} MD step = 156200 step time: 00:00:00.322511 Performance: 29.494 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 19:40:22,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 139.37 8350.9 15276 -6924.6 -6924.6 0.00028573 0.00037145 0.00053336 25278 2024-05-08 19:40:57,961 INFO [main.py:798]
{rank 0/128} MD step = 156300 step time: 00:00:00.360953 Performance: 29.497 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 19:41:08,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 141.56 8681.7 15515 -6833.2 -6833.2 0.0003905 0.00026668 0.00050003 25300 2024-05-08 19:41:41,111 INFO [main.py:798]
{rank 0/128} MD step = 156400 step time: 00:00:00.308414 Performance: 29.502 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 19:41:58,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 140.19 8450.3 15364 -6914.1 -6914.1 0.00045717 0.00040955 0.00045717 25328 2024-05-08 19:42:32,905 INFO [main.py:798]
{rank 0/128} MD step = 156500 step time: 00:00:00.340528 Performance: 29.504 ns/day 0.813 hours/ns 1.707 steps/s 2024-05-08 19:42:45,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 140.16 8492.5 15362 -6869.2 -6869.2 0.00011429 0.00032383 0.00060956 25349 2024-05-08 19:43:22,074 INFO [main.py:798]
{rank 0/128} MD step = 156600 step time: 00:00:00.328981 Performance: 29.507 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 19:43:34,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 139.44 8438.6 15283 -6844.5 -6844.5 0.00041907 7.6195e-05 0.00043812 25370 2024-05-08 19:44:08,016 INFO [main.py:798]
{rank 0/128} MD step = 156700 step time: 00:00:00.297308 Performance: 29.512 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 19:44:19,456 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 137.86 8216.2 15110 -6893.5 -6893.5 0.00046669 0.00026192 0.00041907 25387 2024-05-08 19:44:54,855 INFO [main.py:798]
{rank 0/128} MD step = 156800 step time: 00:00:00.360694 Performance: 29.515 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 19:45:06,666 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 139.22 8378.9 15258 -6879.4 -6879.4 0.00053336 9.5243e-05 0.00047622 25424 2024-05-08 19:45:43,091 INFO [main.py:798]
{rank 0/128} MD step = 156900 step time: 00:00:00.339933 Performance: 29.519 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 19:45:57,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 139.93 8473 15336 -6863 -6863 0.00045717 0.00033335 0.00060956 25455 2024-05-08 19:46:31,922 INFO [main.py:798]
{rank 0/128} MD step = 157000 step time: 00:00:00.348327 Performance: 29.522 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 19:46:40,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 141.37 8641.1 15494 -6853.1 -6853.1 0.00036193 0.00036193 0.00034288 25451 2024-05-08 19:47:14,845 INFO [main.py:798]
{rank 0/128} MD step = 157100 step time: 00:00:00.340059 Performance: 29.527 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 19:47:27,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 140.36 8478 15383 -6905.1 -6905.1 0.00015239 0.00057146 0.00053336 25449 2024-05-08 19:48:01,337 INFO [main.py:798]
{rank 0/128} MD step = 157200 step time: 00:00:00.334291 Performance: 29.531 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 19:48:12,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 140.04 8532.4 15349 -6816.2 -6816.2 0.00053336 0.00047622 0.00060003 25471 2024-05-08 19:48:42,663 INFO [main.py:798]
{rank 0/128} MD step = 157300 step time: 00:00:00.305796 Performance: 29.536 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 19:48:54,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 139.19 8331.9 15256 -6923.9 -6923.9 0.00038097 0.00033335 0.00039526 25470 2024-05-08 19:49:27,206 INFO [main.py:798]
{rank 0/128} MD step = 157400 step time: 00:00:00.302662 Performance: 29.541 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:49:41,184 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 138.03 8270.2 15129 -6858.5 -6858.5 0.00022858 0.00028573 0.00058099 25497 2024-05-08 19:50:17,559 INFO [main.py:798]
{rank 0/128} MD step = 157500 step time: 00:00:00.294943 Performance: 29.543 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:50:33,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 140.68 8605.1 15419 -6813.8 -6813.8 0.00028573 0.00038097 0.00049527 25526 2024-05-08 19:51:07,535 INFO [main.py:798]
{rank 0/128} MD step = 157600 step time: 00:00:00.311981 Performance: 29.546 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:51:20,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 138.69 8277.7 15201 -6923.1 -6923.1 0.00041907 0.00037145 0.00038097 25535 2024-05-08 19:51:55,231 INFO [main.py:798]
{rank 0/128} MD step = 157700 step time: 00:00:00.286201 Performance: 29.549 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:52:13,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 139.22 8449.2 15259 -6809.7 -6809.7 0.00022858 0.00038097 0.00041907 25575 2024-05-08 19:52:49,491 INFO [main.py:798]
{rank 0/128} MD step = 157800 step time: 00:00:00.299608 Performance: 29.551 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:53:00,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 140.66 8513.4 15416 -6902.9 -6902.9 0.00022858 0.00038097 0.00050479 25593 2024-05-08 19:53:34,076 INFO [main.py:798]
{rank 0/128} MD step = 157900 step time: 00:00:00.343848 Performance: 29.555 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:53:54,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 139.47 8362.6 15286 -6923.7 -6923.7 0.00038097 0.00053336 0.00051431 25596 2024-05-08 19:54:27,607 INFO [main.py:798]
{rank 0/128} MD step = 158000 step time: 00:00:00.302166 Performance: 29.557 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 19:54:40,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 139.88 8502.2 15331 -6828.9 -6828.9 0.00033335 0.0003524 0.00044764 25643 2024-05-08 19:55:16,930 INFO [main.py:798]
{rank 0/128} MD step = 158100 step time: 00:00:00.283800 Performance: 29.560 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:55:37,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 139.85 8461.4 15328 -6866.8 -6866.8 0.00053336 0.0004286 0.00040002 25618 2024-05-08 19:56:11,829 INFO [main.py:798]
{rank 0/128} MD step = 158200 step time: 00:00:00.339722 Performance: 29.561 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:56:25,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 139.3 8392.8 15268 -6874.9 -6874.9 0.00030716 0.00026668 0.00055241 25659 2024-05-08 19:57:00,972 INFO [main.py:798]
{rank 0/128} MD step = 158300 step time: 00:00:00.354374 Performance: 29.564 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:57:13,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 141.81 8706.9 15543 -6835.7 -6835.7 0.00041907 0.00049527 0.00040002 25693 2024-05-08 19:57:50,561 INFO [main.py:798]
{rank 0/128} MD step = 158400 step time: 00:00:00.407805 Performance: 29.567 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:58:06,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 139.51 8446.3 15290 -6843.7 -6843.7 0.00045717 0.00028573 0.00036193 25686 2024-05-08 19:58:41,675 INFO [main.py:798]
{rank 0/128} MD step = 158500 step time: 00:00:00.348805 Performance: 29.569 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:58:53,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 139.26 8413.9 15263 -6849.2 -6849.2 0.00022858 0.00024287 0.00041907 25674 2024-05-08 19:59:26,854 INFO [main.py:798]
{rank 0/128} MD step = 158600 step time: 00:00:00.330810 Performance: 29.573 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 19:59:49,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 139.38 8419 15276 -6857.2 -6857.2 0.00019049 0.00043812 0.00041907 25724 2024-05-08 20:00:20,043 INFO [main.py:798]
{rank 0/128} MD step = 158700 step time: 00:00:00.392955 Performance: 29.575 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:00:34,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 139.67 8451.3 15308 -6856.9 -6856.9 0.00022858 0.00034288 0.00047622 25730 2024-05-08 20:01:04,865 INFO [main.py:798]
{rank 0/128} MD step = 158800 step time: 00:00:00.300015 Performance: 29.579 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:01:16,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 141.46 8594.2 15504 -6909.8 -6909.8 0.00023811 0.00054289 0.00045717 25734 2024-05-08 20:01:47,592 INFO [main.py:798]
{rank 0/128} MD step = 158900 step time: 00:00:00.382605 Performance: 29.584 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:02:02,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 139.41 8429.2 15279 -6849.9 -6849.9 0.00058575 0.00047622 0.00052384 25761 2024-05-08 20:02:34,431 INFO [main.py:798]
{rank 0/128} MD step = 159000 step time: 00:00:00.280579 Performance: 29.588 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:02:54,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 139.62 8477.4 15302 -6824.7 -6824.7 0.00049527 0.00051431 0.00041907 25750 2024-05-08 20:03:33,888 INFO [main.py:798]
{rank 0/128} MD step = 159100 step time: 00:00:00.302996 Performance: 29.588 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:03:45,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 139.94 8450 15338 -6887.7 -6887.7 0.00038097 0.00038097 0.00053336 25757 2024-05-08 20:04:22,300 INFO [main.py:798]
{rank 0/128} MD step = 159200 step time: 00:00:00.328918 Performance: 29.591 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 20:04:35,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 140.85 8625.2 15437 -6812.2 -6812.2 0.00036193 0.00041907 0.00045717 25803 2024-05-08 20:05:11,668 INFO [main.py:798]
{rank 0/128} MD step = 159300 step time: 00:00:00.352206 Performance: 29.594 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:05:24,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 140.04 8493.5 15348 -6855 -6855 0.00055241 0.00015239 0.0004286 25818 2024-05-08 20:05:53,484 INFO [main.py:798]
{rank 0/128} MD step = 159400 step time: 00:00:00.277926 Performance: 29.599 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:06:01,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 138.63 8341.2 15194 -6852.4 -6852.4 0.00029525 0.00030478 0.00032383 25834 2024-05-08 20:06:42,647 INFO [main.py:798]
{rank 0/128} MD step = 159500 step time: 00:00:00.298436 Performance: 29.602 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:06:55,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 139.5 8471 15289 -6817.8 -6817.8 0.00053336 0.00023811 0.00062861 25841 2024-05-08 20:07:31,376 INFO [main.py:798]
{rank 0/128} MD step = 159600 step time: 00:00:00.320901 Performance: 29.605 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:07:50,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 139.44 8548.6 15283 -6734.7 -6734.7 0.00049527 0.00041907 0.00054289 25874 2024-05-08 20:08:23,431 INFO [main.py:798]
{rank 0/128} MD step = 159700 step time: 00:00:00.431181 Performance: 29.607 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 20:08:38,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 140.98 8693.9 15452 -6758 -6758 0.00017144 0.00041907 0.00060956 25852 2024-05-08 20:09:11,395 INFO [main.py:798]
{rank 0/128} MD step = 159800 step time: 00:00:00.371448 Performance: 29.610 ns/day 0.811 hours/ns 1.714 steps/s 2024-05-08 20:09:23,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 140.38 8583.8 15386 -6802.4 -6802.4 0.00021906 0.00041907 0.00026668 25867 2024-05-08 20:09:50,698 INFO [main.py:798]
{rank 0/128} MD step = 159900 step time: 00:00:00.255955 Performance: 29.616 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 20:10:01,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 140.82 8623.8 15434 -6810.6 -6810.6 0.00041431 0.00041907 0.00045717 25881 2024-05-08 20:10:40,892 INFO [main.py:798]
{rank 0/128} MD step = 160000 step time: 00:00:00.341524 Performance: 29.619 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 20:10:52,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 140.08 8486.1 15353 -6867.1 -6867.1 0.00040002 0.00030478 0.00055241 25912 2024-05-08 20:11:27,564 INFO [main.py:798]
{rank 0/128} MD step = 160100 step time: 00:00:00.404868 Performance: 29.623 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 20:11:38,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 142.01 8655.3 15564 -6908.9 -6908.9 0.00038097 0.00030478 0.00041907 25908 2024-05-08 20:12:13,008 INFO [main.py:798]
{rank 0/128} MD step = 160200 step time: 00:00:00.361739 Performance: 29.627 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 20:12:26,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 141.67 8669 15527 -6858.3 -6858.3 0.00038097 0.00049527 0.00041907 25940 2024-05-08 20:13:00,228 INFO [main.py:798]
{rank 0/128} MD step = 160300 step time: 00:00:00.346142 Performance: 29.630 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 20:13:12,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 140.42 8521.6 15391 -6869 -6869 0.00038097 0.00032383 0.00034288 25939 2024-05-08 20:13:44,545 INFO [main.py:798]
{rank 0/128} MD step = 160400 step time: 00:00:00.299545 Performance: 29.635 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 20:13:55,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 142.77 8713 15648 -6935 -6935 0.00040002 0.0006667 0.00053336 25963 2024-05-08 20:14:29,355 INFO [main.py:798]
{rank 0/128} MD step = 160500 step time: 00:00:00.428743 Performance: 29.639 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 20:14:47,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 139.05 8423.3 15240 -6816.3 -6816.3 0.00034288 0.00044288 0.00051431 25987 2024-05-08 20:15:21,198 INFO [main.py:798]
{rank 0/128} MD step = 160600 step time: 00:00:00.401910 Performance: 29.641 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 20:15:32,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 138.89 8341.3 15223 -6881.4 -6881.4 0.00062861 0.00059051 0.00057146 25985 2024-05-08 20:16:05,799 INFO [main.py:798]
{rank 0/128} MD step = 160700 step time: 00:00:00.325008 Performance: 29.645 ns/day 0.810 hours/ns 1.716 steps/s 2024-05-08 20:16:18,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 140.92 8581.1 15445 -6863.4 -6863.4 0.00038097 0.00038097 0.00045717 26019 2024-05-08 20:16:55,337 INFO [main.py:798]
{rank 0/128} MD step = 160800 step time: 00:00:00.368541 Performance: 29.648 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 20:17:06,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 140.22 8488.8 15368 -6879 -6879 0.00051431 0.00030478 0.00049527 26034 2024-05-08 20:17:41,752 INFO [main.py:798]
{rank 0/128} MD step = 160900 step time: 00:00:00.386881 Performance: 29.652 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 20:17:54,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 142.78 8826.6 15649 -6822.8 -6822.8 0.00045717 0.00030478 0.00041907 26041 2024-05-08 20:18:22,058 INFO [main.py:798]
{rank 0/128} MD step = 161000 step time: 00:00:00.261348 Performance: 29.657 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 20:18:32,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 141.99 8665.1 15562 -6896.8 -6896.8 0.00024763 0.00047622 0.00043812 26051 2024-05-08 20:19:12,590 INFO [main.py:798]
{rank 0/128} MD step = 161100 step time: 00:00:00.358136 Performance: 29.660 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 20:19:25,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 139.76 8496.7 15317 -6820.7 -6820.7 0.00053336 0.00040002 0.00047622 26067 2024-05-08 20:20:00,849 INFO [main.py:798]
{rank 0/128} MD step = 161200 step time: 00:00:00.420984 Performance: 29.663 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 20:20:12,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 139.4 8393.1 15278 -6885 -6885 0.00034288 0.00048574 0.00056194 26109 2024-05-08 20:20:44,635 INFO [main.py:798]
{rank 0/128} MD step = 161300 step time: 00:00:00.396264 Performance: 29.668 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 20:20:55,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 140.12 8561.4 15357 -6795.8 -6795.8 0.0004286 0.00034288 0.00038097 26139 2024-05-08 20:21:28,522 INFO [main.py:798]
{rank 0/128} MD step = 161400 step time: 00:00:00.366862 Performance: 29.672 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 20:21:40,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 141.17 8589.9 15472 -6882 -6882 0.00045717 0.00036193 0.0004286 26118 2024-05-08 20:22:16,122 INFO [main.py:798]
{rank 0/128} MD step = 161500 step time: 00:00:00.346769 Performance: 29.675 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 20:22:28,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 138.61 8303.8 15191 -6887.6 -6887.6 0.00032383 0.00045717 0.00064766 26107 2024-05-08 20:22:56,476 INFO [main.py:798]
{rank 0/128} MD step = 161600 step time: 00:00:00.379743 Performance: 29.681 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 20:23:08,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 142.2 8643.6 15586 -6942.1 -6942.1 0.00011429 0.00030478 0.00040955 26128 2024-05-08 20:23:42,048 INFO [main.py:798]
{rank 0/128} MD step = 161700 step time: 00:00:00.302442 Performance: 29.685 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:23:54,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 140.8 8630.9 15432 -6801.4 -6801.4 0.00040002 0.00030478 0.00045717 26158 2024-05-08 20:24:30,520 INFO [main.py:798]
{rank 0/128} MD step = 161800 step time: 00:00:00.305503 Performance: 29.688 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:24:52,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 139.32 8459.1 15269 -6810 -6810 0.00049527 0.00045717 0.00055241 26209 2024-05-08 20:25:25,454 INFO [main.py:798]
{rank 0/128} MD step = 161900 step time: 00:00:00.350980 Performance: 29.689 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:26:04,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 138.73 8285.2 15205 -6920 -6920 0.00041907 0.00034288 0.00049527 26198 2024-05-08 20:26:38,350 INFO [main.py:798]
{rank 0/128} MD step = 162000 step time: 00:00:00.340866 Performance: 29.685 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 20:26:50,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 140.37 8520.4 15384 -6864.1 -6864.1 0.00053336 0.00057146 0.00059051 26208 2024-05-08 20:27:23,895 INFO [main.py:798]
{rank 0/128} MD step = 162100 step time: 00:00:00.374750 Performance: 29.689 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:27:37,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 141 8622.6 15454 -6831.3 -6831.3 0.00057146 0.00055241 0.00041907 26249 2024-05-08 20:28:09,378 INFO [main.py:798]
{rank 0/128} MD step = 162200 step time: 00:00:00.394556 Performance: 29.693 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:28:28,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 140.16 8532.6 15362 -6829.6 -6829.6 0.00022858 0.00038097 0.00045717 26240 2024-05-08 20:29:03,280 INFO [main.py:798]
{rank 0/128} MD step = 162300 step time: 00:00:00.391695 Performance: 29.694 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 20:29:15,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 138.58 8353.7 15189 -6835.1 -6835.1 0.00041907 0.00026668 0.00038097 26286 2024-05-08 20:29:48,310 INFO [main.py:798]
{rank 0/128} MD step = 162400 step time: 00:00:00.340829 Performance: 29.698 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 20:29:58,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 139.8 8506.8 15322 -6815.5 -6815.5 0.00049527 0.00064766 0.00049527 26273 2024-05-08 20:30:32,490 INFO [main.py:798]
{rank 0/128} MD step = 162500 step time: 00:00:00.351904 Performance: 29.702 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 20:30:45,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 140.66 8550.9 15417 -6865.8 -6865.8 0.00047622 0.00022858 0.00038097 26305 2024-05-08 20:31:17,569 INFO [main.py:798]
{rank 0/128} MD step = 162600 step time: 00:00:00.336409 Performance: 29.707 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 20:31:30,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 139.72 8473.2 15313 -6839.8 -6839.8 0.00026668 0.00030478 0.00058575 26328 2024-05-08 20:32:04,113 INFO [main.py:798]
{rank 0/128} MD step = 162700 step time: 00:00:00.307056 Performance: 29.710 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 20:32:16,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 140.25 8453.4 15372 -6918.1 -6918.1 0.00038097 0.00057146 0.00041907 26338 2024-05-08 20:32:51,814 INFO [main.py:798]
{rank 0/128} MD step = 162800 step time: 00:00:00.286101 Performance: 29.714 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 20:33:03,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 138.89 8387.6 15222 -6834.6 -6834.6 0.00040002 0.00027621 0.00057146 26349 2024-05-08 20:33:37,899 INFO [main.py:798]
{rank 0/128} MD step = 162900 step time: 00:00:00.264671 Performance: 29.717 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 20:33:59,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 140.85 8598 15438 -6839.5 -6839.5 0.00045717 0.00049527 0.00045717 26386 2024-05-08 20:34:38,268 INFO [main.py:798]
{rank 0/128} MD step = 163000 step time: 00:00:00.292033 Performance: 29.717 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 20:34:49,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 138.99 8361.9 15234 -6871.8 -6871.8 0.00044764 0.00015239 0.00029525 26400 2024-05-08 20:35:19,362 INFO [main.py:798]
{rank 0/128} MD step = 163100 step time: 00:00:00.353375 Performance: 29.722 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 20:35:31,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 141.37 8605 15494 -6889.5 -6889.5 0.00045717 0.00020954 0.00046669 26383 2024-05-08 20:36:07,539 INFO [main.py:798]
{rank 0/128} MD step = 163200 step time: 00:00:00.335517 Performance: 29.725 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 20:36:17,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 140.65 8595.6 15415 -6819.7 -6819.7 0.0002524 0.00049527 0.00049527 26392 2024-05-08 20:36:54,972 INFO [main.py:798]
{rank 0/128} MD step = 163300 step time: 00:00:00.380253 Performance: 29.728 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 20:37:06,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 140.46 8536.2 15394 -6858.1 -6858.1 0.00026668 0.00034288 0.00041907 26413 2024-05-08 20:37:42,017 INFO [main.py:798]
{rank 0/128} MD step = 163400 step time: 00:00:00.400158 Performance: 29.732 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:37:52,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 137.95 8211.8 15119 -6907.5 -6907.5 0.00019049 0.00049527 0.00051431 26442 2024-05-08 20:38:28,177 INFO [main.py:798]
{rank 0/128} MD step = 163500 step time: 00:00:00.416290 Performance: 29.736 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:38:43,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 139.19 8355.5 15255 -6899.6 -6899.6 0.00011429 0.00050479 0.00049527 26439 2024-05-08 20:39:14,987 INFO [main.py:798]
{rank 0/128} MD step = 163600 step time: 00:00:00.381164 Performance: 29.739 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:39:31,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 140.34 8500.6 15381 -6880.3 -6880.3 0.00045717 0.00037145 0.00036193 26459 2024-05-08 20:40:08,091 INFO [main.py:798]
{rank 0/128} MD step = 163700 step time: 00:00:00.381807 Performance: 29.741 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:40:41,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 139.2 8521.1 15256 -6735.2 -6735.2 0.00010477 0.00045717 0.00033335 26492 2024-05-08 20:41:13,578 INFO [main.py:798]
{rank 0/128} MD step = 163800 step time: 00:00:00.387577 Performance: 29.738 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:41:24,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 139.99 8555.6 15343 -6787.5 -6787.5 0.00041907 0.00028573 0.00049527 26510 2024-05-08 20:41:57,131 INFO [main.py:798]
{rank 0/128} MD step = 163900 step time: 00:00:00.319865 Performance: 29.743 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:42:09,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 141.67 8712.2 15527 -6815 -6815 0.00040002 0.00015239 0.00053336 26535 2024-05-08 20:42:45,966 INFO [main.py:798]
{rank 0/128} MD step = 164000 step time: 00:00:00.350091 Performance: 29.746 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 20:42:59,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 140.51 8531.1 15400 -6868.9 -6868.9 0.00036193 0.00032383 0.00049527 26530 2024-05-08 20:43:35,053 INFO [main.py:798]
{rank 0/128} MD step = 164100 step time: 00:00:00.366931 Performance: 29.749 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 20:43:43,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 141.48 8662.2 15506 -6844.1 -6844.1 0.00029525 0.00028573 0.00049527 26560 2024-05-08 20:44:22,503 INFO [main.py:798]
{rank 0/128} MD step = 164200 step time: 00:00:00.380956 Performance: 29.752 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 20:44:32,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 138.67 8394.5 15198 -6803.4 -6803.4 0.00048574 0.00040002 0.00041907 26580 2024-05-08 20:45:04,588 INFO [main.py:798]
{rank 0/128} MD step = 164300 step time: 00:00:00.394246 Performance: 29.757 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 20:45:25,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 140.3 8638.8 15377 -6737.8 -6737.8 0.00045717 0.00032383 0.00043812 26603 2024-05-08 20:45:52,875 INFO [main.py:798]
{rank 0/128} MD step = 164400 step time: 00:00:00.300544 Performance: 29.760 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 20:46:05,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 140.93 8602.3 15446 -6843.9 -6843.9 0.00053336 0.00046669 0.00041907 26603 2024-05-08 20:46:43,004 INFO [main.py:798]
{rank 0/128} MD step = 164500 step time: 00:00:00.312701 Performance: 29.763 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 20:47:00,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 141.02 8572.7 15456 -6883.5 -6883.5 0.00051431 0.0003905 0.00034288 26611 2024-05-08 20:47:34,877 INFO [main.py:798]
{rank 0/128} MD step = 164600 step time: 00:00:00.371872 Performance: 29.764 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 20:47:50,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 141.04 8615.6 15459 -6842.9 -6842.9 0.00037145 0.00028573 0.00041907 26625 2024-05-08 20:48:24,911 INFO [main.py:798]
{rank 0/128} MD step = 164700 step time: 00:00:00.405013 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 20:48:36,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 143.05 8835.7 15679 -6842.9 -6842.9 0.00053336 0.00028573 0.00034288 26650 2024-05-08 20:49:08,181 INFO [main.py:798]
{rank 0/128} MD step = 164800 step time: 00:00:00.322432 Performance: 29.772 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 20:49:28,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 140.39 8552.8 15387 -6834.1 -6834.1 0.00040002 0.00020954 0.00053336 26682 2024-05-08 20:50:02,723 INFO [main.py:798]
{rank 0/128} MD step = 164900 step time: 00:00:00.300293 Performance: 29.773 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 20:50:14,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 139.15 8410 15251 -6840.9 -6840.9 0.00029525 0.00033335 0.00060956 26695 2024-05-08 20:50:47,062 INFO [main.py:798]
{rank 0/128} MD step = 165000 step time: 00:00:00.346824 Performance: 29.777 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 20:50:58,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 138.44 8386.6 15173 -6786.3 -6786.3 0.00032383 0.00027621 0.00045717 26714 2024-05-08 20:51:30,096 INFO [main.py:798]
{rank 0/128} MD step = 165100 step time: 00:00:00.385222 Performance: 29.782 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 20:51:43,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 138.95 8350.9 15229 -6878.4 -6878.4 0.00053336 0.00022858 0.00041907 26718 2024-05-08 20:52:15,189 INFO [main.py:798]
{rank 0/128} MD step = 165200 step time: 00:00:00.331899 Performance: 29.786 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 20:52:27,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 138.95 8353.7 15229 -6875.6 -6875.6 0.00053336 0.00027621 0.00064766 26745 2024-05-08 20:53:03,357 INFO [main.py:798]
{rank 0/128} MD step = 165300 step time: 00:00:00.282211 Performance: 29.789 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 20:53:15,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 139.68 8480.9 15309 -6827.8 -6827.8 0.00034288 0.00030478 0.00064766 26765 2024-05-08 20:53:50,855 INFO [main.py:798]
{rank 0/128} MD step = 165400 step time: 00:00:00.364445 Performance: 29.792 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 20:54:00,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 138.31 8286.2 15159 -6873.2 -6873.2 0.00041907 0.00049527 0.00045717 26788 2024-05-08 20:54:35,060 INFO [main.py:798]
{rank 0/128} MD step = 165500 step time: 00:00:00.311071 Performance: 29.796 ns/day 0.805 hours/ns 1.724 steps/s 2024-05-08 20:54:45,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 141.06 8636.9 15460 -6823 -6823 0.00030478 0.00047622 0.00025716 26779 2024-05-08 20:55:19,721 INFO [main.py:798]
{rank 0/128} MD step = 165600 step time: 00:00:00.378889 Performance: 29.800 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:55:32,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 138.83 8383.3 15216 -6832.3 -6832.3 0.00049527 0.0004286 0.00049527 26828 2024-05-08 20:56:07,284 INFO [main.py:798]
{rank 0/128} MD step = 165700 step time: 00:00:00.408499 Performance: 29.804 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:56:20,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 140.7 8592.6 15421 -6828.2 -6828.2 0.00045717 0.00022858 0.00072385 26820 2024-05-08 20:56:54,547 INFO [main.py:798]
{rank 0/128} MD step = 165800 step time: 00:00:00.363675 Performance: 29.807 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:57:09,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 141.44 8637.1 15502 -6865.1 -6865.1 0.00026668 0.00049527 0.00026668 26819 2024-05-08 20:57:42,857 INFO [main.py:798]
{rank 0/128} MD step = 165900 step time: 00:00:00.308121 Performance: 29.810 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:57:55,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 139.87 8367 15330 -6963.2 -6963.2 0.00024763 0.00053336 0.00045717 26846 2024-05-08 20:58:29,804 INFO [main.py:798]
{rank 0/128} MD step = 166000 step time: 00:00:00.296969 Performance: 29.813 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:59:03,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 138.71 8377.4 15203 -6825.2 -6825.2 0.00055241 0.00045717 0.00057146 26840 2024-05-08 20:59:39,183 INFO [main.py:798]
{rank 0/128} MD step = 166100 step time: 00:00:00.366457 Performance: 29.810 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 20:59:52,085 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 138.72 8357.9 15203 -6845.6 -6845.6 0.00047622 0.00026668 0.00060956 26886 2024-05-08 21:00:29,108 INFO [main.py:798]
{rank 0/128} MD step = 166200 step time: 00:00:00.430979 Performance: 29.812 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 21:00:39,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 139.86 8410.9 15329 -6918.3 -6918.3 0.00053336 0.00047146 0.00060956 26894 2024-05-08 21:01:12,699 INFO [main.py:798]
{rank 0/128} MD step = 166300 step time: 00:00:00.387814 Performance: 29.817 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:01:29,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 141.18 8619.1 15473 -6854 -6854 0.00036193 0.00041907 0.00041907 26932 2024-05-08 21:02:04,149 INFO [main.py:798]
{rank 0/128} MD step = 166400 step time: 00:00:00.353479 Performance: 29.819 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:02:14,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 139.35 8411.2 15273 -6861.9 -6861.9 0.00022858 0.00045717 0.00030478 26949 2024-05-08 21:02:47,487 INFO [main.py:798]
{rank 0/128} MD step = 166500 step time: 00:00:00.356615 Performance: 29.823 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:02:55,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 141.06 8529.9 15461 -6931 -6931 0.00051431 0.00034288 0.00053336 26949 2024-05-08 21:03:34,277 INFO [main.py:798]
{rank 0/128} MD step = 166600 step time: 00:00:00.347862 Performance: 29.827 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:03:58,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 141.28 8546.8 15484 -6937.4 -6937.4 0.00022858 0.00054289 0.00045717 26978 2024-05-08 21:04:47,185 INFO [main.py:798]
{rank 0/128} MD step = 166700 step time: 00:00:00.367160 Performance: 29.822 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:05:05,652 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 141.02 8613.4 15456 -6842.6 -6842.6 0.00053336 0.00045717 0.00032383 26990 2024-05-08 21:05:39,034 INFO [main.py:798]
{rank 0/128} MD step = 166800 step time: 00:00:00.399018 Performance: 29.824 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:05:53,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 140.83 8597.3 15435 -6837.6 -6837.6 0.00051431 0.00030478 0.00043812 27005 2024-05-08 21:06:30,701 INFO [main.py:798]
{rank 0/128} MD step = 166900 step time: 00:00:00.343369 Performance: 29.826 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:06:43,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 139.28 8484.5 15265 -6781 -6781 0.00046669 0.00036193 0.00058099 27021 2024-05-08 21:07:19,086 INFO [main.py:798]
{rank 0/128} MD step = 167000 step time: 00:00:00.405710 Performance: 29.829 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:07:32,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 140.1 8544.1 15356 -6811.6 -6811.6 0.00041907 0.0004286 0.00045717 27032 2024-05-08 21:08:07,949 INFO [main.py:798]
{rank 0/128} MD step = 167100 step time: 00:00:01.169152 Performance: 29.832 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 21:08:19,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 140.83 8664.9 15435 -6770.3 -6770.3 0.00015239 0.00030478 0.00049527 27052 2024-05-08 21:08:54,232 INFO [main.py:798]
{rank 0/128} MD step = 167200 step time: 00:00:00.321244 Performance: 29.835 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:09:09,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 137.69 8187 15091 -6903.9 -6903.9 0.00032383 0.00053336 0.00048098 27020 2024-05-08 21:09:40,101 INFO [main.py:798]
{rank 0/128} MD step = 167300 step time: 00:00:00.321020 Performance: 29.839 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:09:51,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 140.15 8550 15361 -6810.8 -6810.8 0.00047622 0.00041907 0.00049527 27060 2024-05-08 21:10:27,619 INFO [main.py:798]
{rank 0/128} MD step = 167400 step time: 00:00:00.313894 Performance: 29.842 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:10:37,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 141.09 8623.6 15463 -6839.7 -6839.7 0.00053336 0.00027621 0.00055241 27052 2024-05-08 21:11:17,552 INFO [main.py:798]
{rank 0/128} MD step = 167500 step time: 00:00:00.316460 Performance: 29.845 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:11:32,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 141.15 8610 15470 -6860.1 -6860.1 0.00050479 0.00045717 0.00041907 27100 2024-05-08 21:12:08,492 INFO [main.py:798]
{rank 0/128} MD step = 167600 step time: 00:00:00.362846 Performance: 29.847 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:12:20,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 139.95 8489.4 15339 -6849.2 -6849.2 9.5243e-05 0.00030478 0.00034288 27113 2024-05-08 21:12:54,898 INFO [main.py:798]
{rank 0/128} MD step = 167700 step time: 00:00:00.395663 Performance: 29.850 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 21:13:13,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 141.34 8617.1 15491 -6873.8 -6873.8 0.00041907 0.00030478 0.00047622 27103 2024-05-08 21:13:45,277 INFO [main.py:798]
{rank 0/128} MD step = 167800 step time: 00:00:00.308871 Performance: 29.852 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 21:13:56,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 140.43 8606.2 15391 -6784.9 -6784.9 0.00062861 0.00022858 0.00053336 27106 2024-05-08 21:14:33,581 INFO [main.py:798]
{rank 0/128} MD step = 167900 step time: 00:00:00.348020 Performance: 29.855 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 21:14:45,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 140.56 8523.5 15406 -6882.6 -6882.6 0.00019049 0.00040002 0.00049527 27120 2024-05-08 21:15:19,745 INFO [main.py:798]
{rank 0/128} MD step = 168000 step time: 00:00:00.337062 Performance: 29.859 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 21:15:31,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 139.63 8460.7 15304 -6843 -6843 0.00041907 0.00030478 0.00053336 27163 2024-05-08 21:16:05,152 INFO [main.py:798]
{rank 0/128} MD step = 168100 step time: 00:00:00.378978 Performance: 29.863 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 21:16:17,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 140.66 8576 15416 -6840 -6840 0.00036193 0.00030478 0.00062861 27167 2024-05-08 21:16:50,769 INFO [main.py:798]
{rank 0/128} MD step = 168200 step time: 00:00:00.336451 Performance: 29.867 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 21:17:02,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 140.29 8484.1 15376 -6892.3 -6892.3 0.00038097 0.00034288 0.00040955 27181 2024-05-08 21:17:32,719 INFO [main.py:798]
{rank 0/128} MD step = 168300 step time: 00:00:00.274556 Performance: 29.871 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 21:17:43,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 140.17 8516.8 15363 -6846.1 -6846.1 0.00034288 0.00045717 0.00044288 27205 2024-05-08 21:18:20,087 INFO [main.py:798]
{rank 0/128} MD step = 168400 step time: 00:00:00.343117 Performance: 29.875 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 21:18:32,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 140.51 8459.9 15400 -6939.6 -6939.6 0.00047622 0.00040002 0.00040002 27211 2024-05-08 21:19:08,707 INFO [main.py:798]
{rank 0/128} MD step = 168500 step time: 00:00:00.367825 Performance: 29.878 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 21:19:20,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 141.4 8665.8 15498 -6832 -6832 0.00029764 0.00022858 0.00045717 27239 2024-05-08 21:19:54,451 INFO [main.py:798]
{rank 0/128} MD step = 168600 step time: 00:00:00.277911 Performance: 29.881 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 21:20:04,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 139.51 8506.4 15290 -6783.9 -6783.9 0.00047622 0.00040002 0.00034288 27240 2024-05-08 21:20:40,586 INFO [main.py:798]
{rank 0/128} MD step = 168700 step time: 00:00:00.335838 Performance: 29.885 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 21:20:48,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 139.41 8489.5 15280 -6790.5 -6790.5 0.00043812 0.00036193 0.00053336 27279 2024-05-08 21:21:25,572 INFO [main.py:798]
{rank 0/128} MD step = 168800 step time: 00:00:00.295980 Performance: 29.889 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 21:21:37,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 140.38 8559.2 15386 -6826.9 -6826.9 0.00032383 0.00024763 0.00047622 27280 2024-05-08 21:22:08,046 INFO [main.py:798]
{rank 0/128} MD step = 168900 step time: 00:00:00.297323 Performance: 29.893 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 21:22:20,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 138.69 8349.9 15200 -6850.1 -6850.1 0.00030478 0.00015239 0.00030478 27328 2024-05-08 21:22:54,840 INFO [main.py:798]
{rank 0/128} MD step = 169000 step time: 00:00:00.326292 Performance: 29.897 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 21:23:06,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 140.71 8639 15421 -6782.5 -6782.5 0.00030478 0.00034288 0.00057146 27331 2024-05-08 21:23:41,028 INFO [main.py:798]
{rank 0/128} MD step = 169100 step time: 00:00:00.315305 Performance: 29.900 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 21:23:53,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 142.1 8751.9 15574 -6821.9 -6821.9 0.00051431 0.00028573 0.00046669 27362 2024-05-08 21:24:29,044 INFO [main.py:798]
{rank 0/128} MD step = 169200 step time: 00:00:00.365963 Performance: 29.903 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 21:24:40,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 138.91 8387.6 15225 -6837 -6837 0.00030478 0.00049527 0.00038097 27383 2024-05-08 21:25:15,360 INFO [main.py:798]
{rank 0/128} MD step = 169300 step time: 00:00:00.336881 Performance: 29.907 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:25:25,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 138.26 8355.8 15154 -6797.9 -6797.9 0.00022858 0.00038097 0.00060956 27385 2024-05-08 21:26:01,466 INFO [main.py:798]
{rank 0/128} MD step = 169400 step time: 00:00:00.311972 Performance: 29.910 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:26:11,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 139.39 8419.4 15278 -6858.1 -6858.1 0.00040955 0.00030478 0.00062861 27392 2024-05-08 21:26:47,045 INFO [main.py:798]
{rank 0/128} MD step = 169500 step time: 00:00:00.292301 Performance: 29.914 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:27:02,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 138.54 8281.5 15184 -6902.2 -6902.2 0.00038097 0.00026668 0.00046669 27433 2024-05-08 21:27:39,556 INFO [main.py:798]
{rank 0/128} MD step = 169600 step time: 00:00:00.341535 Performance: 29.916 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:27:50,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 140.93 8498 15446 -6948.4 -6948.4 0.00026668 0.00038097 0.0003905 27428 2024-05-08 21:28:26,893 INFO [main.py:798]
{rank 0/128} MD step = 169700 step time: 00:00:00.319663 Performance: 29.919 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:29:16,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 139.35 8412.8 15273 -6860.6 -6860.6 0.00019049 0.00015239 0.00038097 27441 2024-05-08 21:29:50,597 INFO [main.py:798]
{rank 0/128} MD step = 169800 step time: 00:00:00.308203 Performance: 29.911 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:30:02,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 140.57 8540 15406 -6866.2 -6866.2 0.00041907 0.00043812 0.00045717 27450 2024-05-08 21:30:37,218 INFO [main.py:798]
{rank 0/128} MD step = 169900 step time: 00:00:00.339611 Performance: 29.914 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:30:50,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 139.7 8482.9 15311 -6828.6 -6828.6 0.00060956 0.00036193 0.00045717 27461 2024-05-08 21:31:25,367 INFO [main.py:798]
{rank 0/128} MD step = 170000 step time: 00:00:00.293286 Performance: 29.917 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:31:36,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 141.79 8716.8 15540 -6823.3 -6823.3 0.00053336 0.00038097 0.00033335 27494 2024-05-08 21:32:13,448 INFO [main.py:798]
{rank 0/128} MD step = 170100 step time: 00:00:00.298144 Performance: 29.920 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:32:30,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 145.51 9052.3 15948 -6895.9 -6895.9 0.00034288 0.00015239 0.00049527 27493 2024-05-08 21:33:05,031 INFO [main.py:798]
{rank 0/128} MD step = 170200 step time: 00:00:00.344177 Performance: 29.922 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:33:47,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 141.65 8749.7 15525 -6775.3 -6775.3 0.00030478 0.00036193 0.00034288 27543 2024-05-08 21:34:19,189 INFO [main.py:798]
{rank 0/128} MD step = 170300 step time: 00:00:00.264264 Performance: 29.917 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:34:35,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 139.41 8449.5 15279 -6829.8 -6829.8 0.00041907 0.00030954 0.00045717 27538 2024-05-08 21:35:08,564 INFO [main.py:798]
{rank 0/128} MD step = 170400 step time: 00:00:00.346814 Performance: 29.920 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 21:35:21,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 140.9 8665.7 15443 -6777.6 -6777.6 0.0003524 0.00053336 0.00058099 27572 2024-05-08 21:35:56,503 INFO [main.py:798]
{rank 0/128} MD step = 170500 step time: 00:00:00.365942 Performance: 29.923 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:36:09,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 136.81 8208 14994 -6786.3 -6786.3 0.00053336 0.00040002 0.00038097 27588 2024-05-08 21:36:42,121 INFO [main.py:798]
{rank 0/128} MD step = 170600 step time: 00:00:00.321065 Performance: 29.926 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:36:56,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 142.87 8855.5 15659 -6803.8 -6803.8 0.00050479 0.00034288 0.00043812 27616 2024-05-08 21:37:32,104 INFO [main.py:798]
{rank 0/128} MD step = 170700 step time: 00:00:00.269840 Performance: 29.929 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:37:46,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 140.61 8611 15411 -6800.2 -6800.2 0.00045717 0.00038097 0.00032383 27622 2024-05-08 21:38:24,510 INFO [main.py:798]
{rank 0/128} MD step = 170800 step time: 00:00:00.303613 Performance: 29.930 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:38:37,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 141.08 8639.5 15463 -6823.5 -6823.5 9.5243e-05 0.00038097 0.00068575 27650 2024-05-08 21:39:07,824 INFO [main.py:798]
{rank 0/128} MD step = 170900 step time: 00:00:00.300205 Performance: 29.935 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:39:36,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 137.6 8242 15081 -6838.8 -6838.8 0.00040002 0.00026668 0.00050955 27660 2024-05-08 21:40:14,194 INFO [main.py:798]
{rank 0/128} MD step = 171000 step time: 00:00:00.322025 Performance: 29.932 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:40:26,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 138.08 8293.6 15134 -6840.1 -6840.1 0.00042383 0.00024763 0.00046669 27669 2024-05-08 21:40:59,562 INFO [main.py:798]
{rank 0/128} MD step = 171100 step time: 00:00:00.344133 Performance: 29.936 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 21:41:12,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 139.86 8508.2 15329 -6820.9 -6820.9 0.00030478 0.00027621 0.00044764 27674 2024-05-08 21:41:45,003 INFO [main.py:798]
{rank 0/128} MD step = 171200 step time: 00:00:00.377693 Performance: 29.940 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 21:41:58,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 140.41 8522.5 15390 -6867.1 -6867.1 0.00036193 0.00047622 0.0003905 27677 2024-05-08 21:42:35,403 INFO [main.py:798]
{rank 0/128} MD step = 171300 step time: 00:00:00.366048 Performance: 29.942 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 21:42:53,283 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 140.39 8455.3 15387 -6932 -6932 0.00041907 0.00041907 0.00045717 27670 2024-05-08 21:43:26,957 INFO [main.py:798]
{rank 0/128} MD step = 171400 step time: 00:00:00.332165 Performance: 29.944 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 21:43:41,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 140.55 8530 15404 -6874.3 -6874.3 0.00051431 0.00038097 0.00049527 27705 2024-05-08 21:44:15,825 INFO [main.py:798]
{rank 0/128} MD step = 171500 step time: 00:00:00.379987 Performance: 29.946 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 21:44:28,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 139.76 8436.1 15318 -6882 -6882 0.00041907 0.00047622 0.00040955 27726 2024-05-08 21:45:04,354 INFO [main.py:798]
{rank 0/128} MD step = 171600 step time: 00:00:00.326198 Performance: 29.949 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 21:45:15,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 140.1 8525.9 15356 -6829.8 -6829.8 0.00044288 0.00028573 0.0004286 27739 2024-05-08 21:45:51,027 INFO [main.py:798]
{rank 0/128} MD step = 171700 step time: 00:00:00.353392 Performance: 29.952 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 21:46:03,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 140.27 8564.5 15374 -6809.7 -6809.7 0.00045717 0.00053336 0.00047622 27771 2024-05-08 21:46:38,214 INFO [main.py:798]
{rank 0/128} MD step = 171800 step time: 00:00:00.421842 Performance: 29.956 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:46:52,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 139.54 8541.5 15294 -6752.4 -6752.4 0.00045717 0.00038097 0.00041907 27769 2024-05-08 21:47:26,716 INFO [main.py:798]
{rank 0/128} MD step = 171900 step time: 00:00:00.357514 Performance: 29.958 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:47:38,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 139.04 8401.6 15239 -6837.5 -6837.5 0.00049527 0.00034288 0.00057146 27757 2024-05-08 21:48:11,589 INFO [main.py:798]
{rank 0/128} MD step = 172000 step time: 00:00:00.308172 Performance: 29.962 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:48:25,004 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 140.63 8484.2 15413 -6928.6 -6928.6 0.00038097 0.00040002 0.00053336 27782 2024-05-08 21:49:02,361 INFO [main.py:798]
{rank 0/128} MD step = 172100 step time: 00:00:00.324464 Performance: 29.964 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:49:17,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 139.31 8443.5 15268 -6824.8 -6824.8 0.00053336 0.00032383 0.0006667 27816 2024-05-08 21:49:53,594 INFO [main.py:798]
{rank 0/128} MD step = 172200 step time: 00:00:00.334510 Performance: 29.966 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:50:05,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 139.15 8484.5 15251 -6766.5 -6766.5 0.00041907 0.00049527 0.00043812 27810 2024-05-08 21:50:40,216 INFO [main.py:798]
{rank 0/128} MD step = 172300 step time: 00:00:00.378755 Performance: 29.970 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 21:50:48,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 140.2 8484.9 15366 -6881.4 -6881.4 0.00045717 0.00024763 0.00049527 27812 2024-05-08 21:51:22,768 INFO [main.py:798]
{rank 0/128} MD step = 172400 step time: 00:00:00.261303 Performance: 29.974 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 21:51:36,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 139.9 8428.3 15333 -6904.9 -6904.9 0.00055241 0.00049527 0.00045717 27824 2024-05-08 21:52:11,508 INFO [main.py:798]
{rank 0/128} MD step = 172500 step time: 00:00:00.356297 Performance: 29.977 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 21:52:23,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 139.51 8404.1 15291 -6886.8 -6886.8 0.00053336 0.00043812 0.00030478 27844 2024-05-08 21:52:59,955 INFO [main.py:798]
{rank 0/128} MD step = 172600 step time: 00:00:00.372972 Performance: 29.980 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 21:53:11,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 141.99 8769.2 15562 -6793.1 -6793.1 0.00051431 0.00019049 0.00040002 27882 2024-05-08 21:53:46,408 INFO [main.py:798]
{rank 0/128} MD step = 172700 step time: 00:00:00.329299 Performance: 29.983 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 21:53:58,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 139.97 8462.3 15341 -6878.5 -6878.5 0.00030478 0.00045717 0.00064766 27889 2024-05-08 21:54:34,464 INFO [main.py:798]
{rank 0/128} MD step = 172800 step time: 00:00:00.352028 Performance: 29.986 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 21:54:46,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 139 8444.7 15235 -6790.1 -6790.1 0.00041907 0.00041907 0.00049527 27906 2024-05-08 21:55:23,093 INFO [main.py:798]
{rank 0/128} MD step = 172900 step time: 00:00:00.372967 Performance: 29.989 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 21:55:37,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 137.98 8155.5 15123 -6967.4 -6967.4 0.00038097 0.00057146 0.00047622 27910 2024-05-08 21:56:08,881 INFO [main.py:798]
{rank 0/128} MD step = 173000 step time: 00:00:00.306298 Performance: 29.992 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 21:56:25,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 141.29 8689.9 15486 -6796.1 -6796.1 0.00030478 0.00041907 0.0007429 27949 2024-05-08 21:57:01,829 INFO [main.py:798]
{rank 0/128} MD step = 173100 step time: 00:00:00.325066 Performance: 29.994 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 21:57:10,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 139.68 8512.9 15309 -6795.7 -6795.7 0.00030478 0.00047622 0.00045717 27984 2024-05-08 21:57:53,553 INFO [main.py:798]
{rank 0/128} MD step = 173200 step time: 00:00:02.604493 Performance: 29.995 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 21:58:05,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 142.33 8717.9 15600 -6882.2 -6882.2 0.00038097 0.00030478 0.00047622 27977 2024-05-08 21:58:44,069 INFO [main.py:798]
{rank 0/128} MD step = 173300 step time: 00:00:00.956457 Performance: 29.997 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 21:58:56,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 139.18 8409 15254 -6845.4 -6845.4 0.00026668 0.00040002 0.00038097 28011 2024-05-08 21:59:32,159 INFO [main.py:798]
{rank 0/128} MD step = 173400 step time: 00:00:00.344896 Performance: 30.000 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 21:59:43,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 139.84 8481.7 15327 -6845.4 -6845.4 0.00034288 0.00053336 0.00050479 28007 2024-05-08 22:00:14,362 INFO [main.py:798]
{rank 0/128} MD step = 173500 step time: 00:00:00.265718 Performance: 30.005 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 22:00:24,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 139.58 8512.3 15298 -6786.1 -6786.1 0.0004286 0.00053336 0.00038097 28039 2024-05-08 22:00:59,885 INFO [main.py:798]
{rank 0/128} MD step = 173600 step time: 00:00:00.360727 Performance: 30.009 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:01:18,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 142.13 8739.1 15578 -6839 -6839 0.00045717 0.00019049 0.00038097 28018 2024-05-08 22:01:52,214 INFO [main.py:798]
{rank 0/128} MD step = 173700 step time: 00:00:00.369761 Performance: 30.010 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:02:03,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 139.56 8461.3 15296 -6834.8 -6834.8 0.00024763 0.00051431 0.00053336 28077 2024-05-08 22:02:38,830 INFO [main.py:798]
{rank 0/128} MD step = 173800 step time: 00:00:00.307222 Performance: 30.013 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:02:50,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 140.22 8485.4 15368 -6882.5 -6882.5 0.00045717 0.00041907 0.00030478 28084 2024-05-08 22:03:26,890 INFO [main.py:798]
{rank 0/128} MD step = 173900 step time: 00:00:00.307451 Performance: 30.016 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 22:03:37,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 141.63 8642 15523 -6880.6 -6880.6 0.00040002 0.00038097 0.00053336 28072 2024-05-08 22:04:14,816 INFO [main.py:798]
{rank 0/128} MD step = 174000 step time: 00:00:00.438712 Performance: 30.019 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 22:04:27,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 140.08 8553.4 15353 -6799.9 -6799.9 0.0003524 0.00045717 0.00068575 28137 2024-05-08 22:04:59,554 INFO [main.py:798]
{rank 0/128} MD step = 174100 step time: 00:00:00.392289 Performance: 30.023 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 22:05:11,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 140.58 8545.2 15408 -6862.6 -6862.6 0.00028573 0.00053336 0.00055241 28129 2024-05-08 22:05:46,612 INFO [main.py:798]
{rank 0/128} MD step = 174200 step time: 00:00:00.325338 Performance: 30.026 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:05:57,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 142.26 8732.7 15592 -6858.8 -6858.8 0.00048098 0.00040478 0.00045717 28146 2024-05-08 22:06:29,857 INFO [main.py:798]
{rank 0/128} MD step = 174300 step time: 00:00:00.332031 Performance: 30.030 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:06:46,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 139.9 8403.6 15333 -6929.5 -6929.5 0.00041907 0.00045717 0.00036193 28165 2024-05-08 22:07:19,255 INFO [main.py:798]
{rank 0/128} MD step = 174400 step time: 00:00:00.329205 Performance: 30.033 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:07:34,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 143.11 8846.5 15685 -6838.5 -6838.5 0.00036193 0.00030478 0.00036193 28150 2024-05-08 22:08:07,227 INFO [main.py:798]
{rank 0/128} MD step = 174500 step time: 00:00:00.312502 Performance: 30.036 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:08:22,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 142.39 8762.8 15607 -6843.7 -6843.7 0.00040002 0.00043812 0.00045717 28190 2024-05-08 22:08:53,997 INFO [main.py:798]
{rank 0/128} MD step = 174600 step time: 00:00:00.286347 Performance: 30.039 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:09:11,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 138.14 8171.3 15140 -6968.9 -6968.9 0.00045717 0.00015239 0.00029525 28197 2024-05-08 22:09:49,929 INFO [main.py:798]
{rank 0/128} MD step = 174700 step time: 00:00:00.339971 Performance: 30.039 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 22:10:01,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 138.74 8400.1 15206 -6805.8 -6805.8 0.00049527 0.00038097 0.00054289 28231 2024-05-08 22:10:35,188 INFO [main.py:798]
{rank 0/128} MD step = 174800 step time: 00:00:00.341001 Performance: 30.043 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 22:10:49,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 140.42 8510.9 15390 -6879.4 -6879.4 0.00049527 0.00038097 0.00062384 28214 2024-05-08 22:11:22,560 INFO [main.py:798]
{rank 0/128} MD step = 174900 step time: 00:00:00.336246 Performance: 30.046 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 22:11:35,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 139.45 8475 15284 -6808.9 -6808.9 0.00049527 0.00039526 0.00045717 28247 2024-05-08 22:12:11,268 INFO [main.py:798]
{rank 0/128} MD step = 175000 step time: 00:00:00.274995 Performance: 30.049 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 22:12:22,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 139.12 8466.4 15248 -6781.2 -6781.2 0.00045717 0.00019049 0.0003524 28257 2024-05-08 22:12:58,027 INFO [main.py:798]
{rank 0/128} MD step = 175100 step time: 00:00:00.298665 Performance: 30.052 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 22:13:09,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 140.3 8506 15377 -6870.9 -6870.9 0.00032383 0.00013334 0.00045717 28250 2024-05-08 22:13:46,691 INFO [main.py:798]
{rank 0/128} MD step = 175200 step time: 00:00:00.345685 Performance: 30.055 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 22:13:58,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 140.18 8476.4 15364 -6887.5 -6887.5 0.00038097 0.00036193 0.00076195 28286 2024-05-08 22:14:36,305 INFO [main.py:798]
{rank 0/128} MD step = 175300 step time: 00:00:00.372997 Performance: 30.057 ns/day 0.798 hours/ns 1.739 steps/s 2024-05-08 22:14:50,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 139.53 8439.9 15293 -6853.1 -6853.1 0.00030478 0.00022858 0.0003905 28282 2024-05-08 22:15:19,611 INFO [main.py:798]
{rank 0/128} MD step = 175400 step time: 00:00:00.320975 Performance: 30.061 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:15:48,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 143.43 8903.3 15720 -6816.7 -6816.7 0.00035716 0.00022858 0.00043812 28318 2024-05-08 22:16:23,838 INFO [main.py:798]
{rank 0/128} MD step = 175500 step time: 00:00:00.344224 Performance: 30.059 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:16:37,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 139.36 8378.9 15274 -6895.3 -6895.3 0.00051431 0.00032383 0.00045717 28340 2024-05-08 22:17:10,807 INFO [main.py:798]
{rank 0/128} MD step = 175600 step time: 00:00:00.272733 Performance: 30.062 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:17:24,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 139.76 8510.9 15318 -6807.2 -6807.2 0.00060956 0.00030478 0.00045717 28336 2024-05-08 22:18:03,044 INFO [main.py:798]
{rank 0/128} MD step = 175700 step time: 00:00:00.355787 Performance: 30.064 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:18:13,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 140.48 8495.8 15397 -6901.3 -6901.3 0.00037145 0.00038097 0.00034288 28344 2024-05-08 22:18:48,728 INFO [main.py:798]
{rank 0/128} MD step = 175800 step time: 00:00:00.386656 Performance: 30.067 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:19:00,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 141.45 8712.5 15504 -6791.1 -6791.1 0.00026668 0.00030478 0.00034288 28375 2024-05-08 22:19:33,684 INFO [main.py:798]
{rank 0/128} MD step = 175900 step time: 00:00:00.286426 Performance: 30.071 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:19:45,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 138.18 8255.4 15144 -6889.1 -6889.1 0.00030478 0.00038097 0.00057146 28378 2024-05-08 22:20:25,550 INFO [main.py:798]
{rank 0/128} MD step = 176000 step time: 00:00:00.415501 Performance: 30.073 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:20:43,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 140.41 8590.9 15389 -6798.6 -6798.6 0.00032383 0.00038097 0.00041907 28396 2024-05-08 22:21:22,516 INFO [main.py:798]
{rank 0/128} MD step = 176100 step time: 00:00:00.406020 Performance: 30.073 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 22:21:35,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 139.09 8379.2 15245 -6865.4 -6865.4 0.00022858 0.00053336 0.00047622 28416 2024-05-08 22:22:07,786 INFO [main.py:798]
{rank 0/128} MD step = 176200 step time: 00:00:00.417504 Performance: 30.077 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:22:27,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 139.17 8340.8 15254 -6912.9 -6912.9 0.00029525 0.00026668 0.00045717 28423 2024-05-08 22:22:56,486 INFO [main.py:798]
{rank 0/128} MD step = 176300 step time: 00:00:00.335489 Performance: 30.079 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:23:10,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 140.73 8603.9 15425 -6820.7 -6820.7 0.00034288 0.00040002 0.0003524 28474 2024-05-08 22:23:42,933 INFO [main.py:798]
{rank 0/128} MD step = 176400 step time: 00:00:00.308964 Performance: 30.082 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:23:52,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 140.43 8633 15391 -6758 -6758 0.00049527 0.00044764 0.00052384 28495 2024-05-08 22:24:25,581 INFO [main.py:798]
{rank 0/128} MD step = 176500 step time: 00:00:00.351534 Performance: 30.087 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:24:49,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 138.61 8316.5 15192 -6875.6 -6875.6 0.00045717 0.00038097 0.0006667 28471 2024-05-08 22:25:19,877 INFO [main.py:798]
{rank 0/128} MD step = 176600 step time: 00:00:00.345885 Performance: 30.088 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:25:38,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 139.1 8374.2 15246 -6871.7 -6871.7 0.00032383 0.00043812 0.00041907 28479 2024-05-08 22:26:13,983 INFO [main.py:798]
{rank 0/128} MD step = 176700 step time: 00:00:00.397634 Performance: 30.089 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:26:26,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 140.8 8618.1 15432 -6813.8 -6813.8 0.00038097 0.00056194 0.00054289 28503 2024-05-08 22:26:56,740 INFO [main.py:798]
{rank 0/128} MD step = 176800 step time: 00:00:00.283360 Performance: 30.093 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 22:27:11,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 141.49 8764.5 15507 -6742.7 -6742.7 0.00034288 0.00026668 0.00038097 28523 2024-05-08 22:27:45,585 INFO [main.py:798]
{rank 0/128} MD step = 176900 step time: 00:00:00.262645 Performance: 30.096 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 22:27:58,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 139.49 8454.9 15289 -6833.8 -6833.8 0.00055241 0.00041907 0.00057146 28556 2024-05-08 22:28:28,725 INFO [main.py:798]
{rank 0/128} MD step = 177000 step time: 00:00:00.338583 Performance: 30.100 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 22:28:41,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 139.1 8332 15246 -6913.5 -6913.5 0.00013334 0.00030478 0.00041907 28551 2024-05-08 22:29:15,164 INFO [main.py:798]
{rank 0/128} MD step = 177100 step time: 00:00:00.333779 Performance: 30.103 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 22:29:26,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 139.72 8432.7 15314 -6880.9 -6880.9 0.00040478 0.00049527 0.00049527 28570 2024-05-08 22:30:07,800 INFO [main.py:798]
{rank 0/128} MD step = 177200 step time: 00:00:00.349633 Performance: 30.104 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 22:30:22,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 139.93 8444.4 15336 -6892 -6892 0.0004286 0.00034288 0.00026668 28581 2024-05-08 22:30:54,896 INFO [main.py:798]
{rank 0/128} MD step = 177300 step time: 00:00:00.433491 Performance: 30.108 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 22:31:09,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 140.44 8525.2 15393 -6867.3 -6867.3 0.00046669 0.00041907 0.00050479 28585 2024-05-08 22:31:42,584 INFO [main.py:798]
{rank 0/128} MD step = 177400 step time: 00:00:00.359542 Performance: 30.110 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 22:31:53,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 139.33 8488.9 15270 -6781.4 -6781.4 0.00040002 0.00034288 0.00059051 28647 2024-05-08 22:32:27,951 INFO [main.py:798]
{rank 0/128} MD step = 177500 step time: 00:00:00.371993 Performance: 30.114 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 22:32:37,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 138.72 8299 15204 -6905.3 -6905.3 0.00020954 0.00040955 0.00049527 28625 2024-05-08 22:33:17,043 INFO [main.py:798]
{rank 0/128} MD step = 177600 step time: 00:00:00.422356 Performance: 30.116 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 22:33:29,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 140.08 8522.4 15353 -6830.7 -6830.7 0.00034288 0.00024763 0.00060956 28658 2024-05-08 22:34:01,643 INFO [main.py:798]
{rank 0/128} MD step = 177700 step time: 00:00:00.367216 Performance: 30.120 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 22:34:13,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 141.14 8696 15469 -6773.1 -6773.1 0.00038097 0.00030478 0.00047622 28647 2024-05-08 22:34:47,425 INFO [main.py:798]
{rank 0/128} MD step = 177800 step time: 00:00:00.327713 Performance: 30.124 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 22:34:59,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 139.41 8473.6 15279 -6805.8 -6805.8 0.00030478 0.00040002 0.00043812 28712 2024-05-08 22:35:30,914 INFO [main.py:798]
{rank 0/128} MD step = 177900 step time: 00:00:00.335437 Performance: 30.128 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 22:35:42,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 139.19 8499.8 15255 -6755.1 -6755.1 0.00038097 0.00038097 0.0004286 28713 2024-05-08 22:36:15,997 INFO [main.py:798]
{rank 0/128} MD step = 178000 step time: 00:00:00.348105 Performance: 30.131 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 22:36:25,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 138.39 8348.4 15168 -6819.6 -6819.6 0.00041907 0.00045717 0.00059051 28720 2024-05-08 22:36:58,191 INFO [main.py:798]
{rank 0/128} MD step = 178100 step time: 00:00:00.370383 Performance: 30.136 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 22:37:09,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 139.54 8483.9 15294 -6810.4 -6810.4 0.00049527 0.00032383 0.00047622 28725 2024-05-08 22:37:45,306 INFO [main.py:798]
{rank 0/128} MD step = 178200 step time: 00:00:00.335104 Performance: 30.139 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 22:37:58,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 141.34 8629.4 15491 -6862 -6862 0.00041907 0.00028573 0.00040002 28728 2024-05-08 22:38:32,829 INFO [main.py:798]
{rank 0/128} MD step = 178300 step time: 00:00:00.355174 Performance: 30.142 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 22:38:45,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 139.13 8395.5 15249 -6853.7 -6853.7 0.00047622 0.00036193 0.00038097 28768 2024-05-08 22:39:18,092 INFO [main.py:798]
{rank 0/128} MD step = 178400 step time: 00:00:00.331443 Performance: 30.145 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:39:47,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 139.89 8512.8 15333 -6819.7 -6819.7 0.00047622 0.00041907 0.00060956 28767 2024-05-08 22:40:23,928 INFO [main.py:798]
{rank 0/128} MD step = 178500 step time: 00:00:00.360452 Performance: 30.143 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 22:40:36,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 139.79 8348.7 15321 -6972 -6972 0.00045717 0.00032383 0.00046669 28782 2024-05-08 22:41:07,361 INFO [main.py:798]
{rank 0/128} MD step = 178600 step time: 00:00:00.335724 Performance: 30.147 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:41:22,792 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 139.18 8426 15254 -6828.4 -6828.4 0.00041907 0.00034288 0.00060956 28787 2024-05-08 22:41:58,104 INFO [main.py:798]
{rank 0/128} MD step = 178700 step time: 00:00:00.288801 Performance: 30.149 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:42:09,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 139.29 8440.1 15267 -6826.7 -6826.7 0.00029525 0.00037145 0.00060956 28799 2024-05-08 22:42:47,661 INFO [main.py:798]
{rank 0/128} MD step = 178800 step time: 00:00:00.359514 Performance: 30.151 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:42:59,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 138.58 8390.1 15189 -6798.6 -6798.6 0.00057146 0.00030478 0.00043812 28842 2024-05-08 22:43:37,260 INFO [main.py:798]
{rank 0/128} MD step = 178900 step time: 00:00:00.442782 Performance: 30.153 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:43:48,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 139.92 8402.7 15336 -6932.8 -6932.8 0.00027621 0.00020954 0.00054289 28816 2024-05-08 22:44:21,844 INFO [main.py:798]
{rank 0/128} MD step = 179000 step time: 00:00:00.392276 Performance: 30.157 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:44:34,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 139.8 8443.7 15323 -6878.9 -6878.9 0.00045717 0.00040002 0.00044764 28841 2024-05-08 22:45:04,493 INFO [main.py:798]
{rank 0/128} MD step = 179100 step time: 00:00:00.319783 Performance: 30.161 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 22:45:15,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 140.22 8564.5 15368 -6803.4 -6803.4 0.00020954 0.00015239 0.00051431 28878 2024-05-08 22:45:51,313 INFO [main.py:798]
{rank 0/128} MD step = 179200 step time: 00:00:00.330624 Performance: 30.164 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 22:46:03,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 140.96 8642 15450 -6807.8 -6807.8 0.00030478 0.00030478 0.00041907 28888 2024-05-08 22:46:40,344 INFO [main.py:798]
{rank 0/128} MD step = 179300 step time: 00:00:00.363969 Performance: 30.167 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 22:46:54,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 138.88 8377.3 15221 -6843.8 -6843.8 0.00049527 0.00030478 0.00030478 28897 2024-05-08 22:47:30,209 INFO [main.py:798]
{rank 0/128} MD step = 179400 step time: 00:00:00.366634 Performance: 30.169 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 22:47:49,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 139.66 8510.6 15307 -6796.1 -6796.1 0.00030478 0.00035716 0.00055241 28929 2024-05-08 22:48:21,288 INFO [main.py:798]
{rank 0/128} MD step = 179500 step time: 00:00:00.293874 Performance: 30.171 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 22:48:39,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 139.17 8399.3 15253 -6853.7 -6853.7 0.00030478 0.00022858 0.00059051 28929 2024-05-08 22:49:14,139 INFO [main.py:798]
{rank 0/128} MD step = 179600 step time: 00:00:00.290503 Performance: 30.172 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 22:49:28,910 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 140.2 8537.6 15366 -6828.1 -6828.1 0.00026668 0.00030478 0.00041907 28966 2024-05-08 22:50:03,890 INFO [main.py:798]
{rank 0/128} MD step = 179700 step time: 00:00:00.350230 Performance: 30.174 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 22:50:17,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 138.49 8350.6 15179 -6828.5 -6828.5 0.00041907 0.00017144 0.00041907 28968 2024-05-08 22:50:52,339 INFO [main.py:798]
{rank 0/128} MD step = 179800 step time: 00:00:00.359858 Performance: 30.177 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 22:51:02,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 141.55 8716.6 15514 -6797.3 -6797.3 0.00049527 0.00013334 0.00053336 28972 2024-05-08 22:51:38,332 INFO [main.py:798]
{rank 0/128} MD step = 179900 step time: 00:00:00.364197 Performance: 30.180 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:51:49,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 140.13 8590.1 15358 -6767.8 -6767.8 0.00026668 0.00034288 0.00030478 29016 2024-05-08 22:52:23,680 INFO [main.py:798]
{rank 0/128} MD step = 180000 step time: 00:00:00.425093 Performance: 30.184 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:52:35,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 140.6 8575 15410 -6834.7 -6834.7 0.0003143 0.00022858 0.00043812 29029 2024-05-08 22:53:09,780 INFO [main.py:798]
{rank 0/128} MD step = 180100 step time: 00:00:00.397564 Performance: 30.187 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:53:22,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 138.56 8322.6 15187 -6864.2 -6864.2 0.00043812 0.00041907 0.00041907 29029 2024-05-08 22:53:54,567 INFO [main.py:798]
{rank 0/128} MD step = 180200 step time: 00:00:00.258965 Performance: 30.191 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:54:08,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 138.51 8325.4 15180 -6855 -6855 0.00026668 0.00036193 0.0006667 29039 2024-05-08 22:54:46,685 INFO [main.py:798]
{rank 0/128} MD step = 180300 step time: 00:00:00.313789 Performance: 30.192 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:54:55,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 140.48 8517.9 15396 -6878.4 -6878.4 0.00011429 0.00038097 0.00047622 29055 2024-05-08 22:55:33,315 INFO [main.py:798]
{rank 0/128} MD step = 180400 step time: 00:00:00.361242 Performance: 30.195 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:55:56,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 143.77 8944.6 15758 -6813 -6813 0.00057146 0.00015239 0.00032383 29083 2024-05-08 22:56:32,895 INFO [main.py:798]
{rank 0/128} MD step = 180500 step time: 00:00:00.368341 Performance: 30.195 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 22:56:45,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 140.13 8539.3 15359 -6819.7 -6819.7 0.00041907 0.00036193 0.00038097 29089 2024-05-08 22:57:18,863 INFO [main.py:798]
{rank 0/128} MD step = 180600 step time: 00:00:00.342484 Performance: 30.198 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 22:57:29,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 139.08 8419.2 15243 -6824.2 -6824.2 0.00016191 0.00030478 0.00053336 29111 2024-05-08 22:58:00,469 INFO [main.py:798]
{rank 0/128} MD step = 180700 step time: 00:00:00.264593 Performance: 30.202 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 22:58:12,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 140.91 8617.3 15444 -6827.1 -6827.1 0.00045717 0.00032383 0.00045717 29129 2024-05-08 22:58:49,787 INFO [main.py:798]
{rank 0/128} MD step = 180800 step time: 00:00:00.342556 Performance: 30.205 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 22:59:05,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 141.51 8725.3 15510 -6784.9 -6784.9 0.00053336 0.00024763 0.00043812 29141 2024-05-08 22:59:39,428 INFO [main.py:798]
{rank 0/128} MD step = 180900 step time: 00:00:00.347659 Performance: 30.207 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 22:59:51,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 138.67 8338.2 15198 -6860.2 -6860.2 0.00049527 0.00034288 0.00041907 29151 2024-05-08 23:00:26,382 INFO [main.py:798]
{rank 0/128} MD step = 181000 step time: 00:00:00.311424 Performance: 30.210 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 23:00:38,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 138.13 8240.2 15140 -6899.3 -6899.3 0.00034288 0.00030478 0.00053336 29151 2024-05-08 23:01:15,866 INFO [main.py:798]
{rank 0/128} MD step = 181100 step time: 00:00:00.356008 Performance: 30.212 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 23:01:26,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 137.7 8310.4 15092 -6782.1 -6782.1 0.00038097 0.00028573 0.00041907 29175 2024-05-08 23:01:59,719 INFO [main.py:798]
{rank 0/128} MD step = 181200 step time: 00:00:00.342681 Performance: 30.216 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:02:08,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 142 8762.2 15563 -6801.1 -6801.1 0.00022858 0.00026668 0.00043812 29167 2024-05-08 23:02:41,397 INFO [main.py:798]
{rank 0/128} MD step = 181300 step time: 00:00:00.286772 Performance: 30.221 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:02:53,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 138.23 8332.3 15150 -6817.9 -6817.9 0.00015239 0.00043812 0.00047622 29206 2024-05-08 23:03:30,496 INFO [main.py:798]
{rank 0/128} MD step = 181400 step time: 00:00:00.313619 Performance: 30.223 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:03:41,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 141.25 8600.2 15481 -6881.3 -6881.3 0.00026668 0.00030478 0.00038097 29183 2024-05-08 23:04:15,119 INFO [main.py:798]
{rank 0/128} MD step = 181500 step time: 00:00:00.366724 Performance: 30.227 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:04:29,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 141.53 8667.4 15512 -6844.3 -6844.3 0.00015239 0.00034288 0.00049527 29233 2024-05-08 23:05:02,994 INFO [main.py:798]
{rank 0/128} MD step = 181600 step time: 00:00:00.328340 Performance: 30.229 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 23:05:13,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 139.91 8496.6 15334 -6837.8 -6837.8 0.00038097 0.00038097 0.00041907 29243 2024-05-08 23:05:50,328 INFO [main.py:798]
{rank 0/128} MD step = 181700 step time: 00:00:00.335308 Performance: 30.232 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:06:05,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 140.03 8486.5 15347 -6860.5 -6860.5 0.00030478 0.00020954 0.00053336 29266 2024-05-08 23:06:38,815 INFO [main.py:798]
{rank 0/128} MD step = 181800 step time: 00:00:00.276307 Performance: 30.235 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:06:53,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 139.98 8434.4 15342 -6907.8 -6907.8 0.00043336 0.00034288 0.00057146 29269 2024-05-08 23:07:26,980 INFO [main.py:798]
{rank 0/128} MD step = 181900 step time: 00:00:00.361051 Performance: 30.237 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:07:39,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 141.61 8630.8 15521 -6890.2 -6890.2 0.00055241 0.00037145 0.00045717 29301 2024-05-08 23:08:09,884 INFO [main.py:798]
{rank 0/128} MD step = 182000 step time: 00:00:00.267386 Performance: 30.241 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:08:26,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 137.56 8275.4 15077 -6801.2 -6801.2 0.00040002 0.00038097 0.00036193 29316 2024-05-08 23:08:58,122 INFO [main.py:798]
{rank 0/128} MD step = 182100 step time: 00:00:00.271599 Performance: 30.244 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:09:11,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 139.59 8504.1 15300 -6795.6 -6795.6 0.00032383 0.00027621 0.00034288 29340 2024-05-08 23:09:50,592 INFO [main.py:798]
{rank 0/128} MD step = 182200 step time: 00:00:00.333272 Performance: 30.245 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 23:10:04,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 141.68 8677.1 15529 -6851.5 -6851.5 0.00038097 0.00030478 0.00043812 29328 2024-05-08 23:10:38,885 INFO [main.py:798]
{rank 0/128} MD step = 182300 step time: 00:00:00.377239 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 23:10:51,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 139.34 8475.4 15272 -6796.2 -6796.2 0.00022858 0.00049527 0.00038097 29353 2024-05-08 23:11:21,681 INFO [main.py:798]
{rank 0/128} MD step = 182400 step time: 00:00:00.354383 Performance: 30.252 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:11:33,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 139.91 8545.7 15335 -6788.9 -6788.9 0.00022858 0.00049527 0.00045717 29393 2024-05-08 23:12:15,437 INFO [main.py:798]
{rank 0/128} MD step = 182500 step time: 00:00:00.301946 Performance: 30.253 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:12:26,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 139.79 8460.2 15321 -6860.5 -6860.5 0.00043812 0.0004286 0.00049527 29380 2024-05-08 23:13:01,595 INFO [main.py:798]
{rank 0/128} MD step = 182600 step time: 00:00:00.287191 Performance: 30.256 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:13:12,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 139.18 8373.4 15254 -6881 -6881 0.00041907 0.00026668 0.00064766 29396 2024-05-08 23:13:48,176 INFO [main.py:798]
{rank 0/128} MD step = 182700 step time: 00:00:00.297463 Performance: 30.259 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:14:07,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 139.49 8354.9 15288 -6933 -6933 0.00011905 0.00055241 0.00053336 29431 2024-05-08 23:14:41,183 INFO [main.py:798]
{rank 0/128} MD step = 182800 step time: 00:00:00.352082 Performance: 30.261 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:14:51,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 138.51 8383.6 15181 -6797 -6797 0.00040002 0.00011429 0.00045717 29448 2024-05-08 23:15:22,805 INFO [main.py:798]
{rank 0/128} MD step = 182900 step time: 00:00:00.273791 Performance: 30.265 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 23:15:33,316 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 139.28 8505.9 15265 -6759.3 -6759.3 0.00028573 0.00030478 0.00053336 29480 2024-05-08 23:16:09,174 INFO [main.py:798]
{rank 0/128} MD step = 183000 step time: 00:00:00.272410 Performance: 30.268 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:16:22,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 139.29 8386.4 15266 -6879.7 -6879.7 0.0004286 0.00043812 0.00037145 29469 2024-05-08 23:17:00,731 INFO [main.py:798]
{rank 0/128} MD step = 183100 step time: 00:00:00.315731 Performance: 30.270 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:17:07,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 141.8 8695.7 15542 -6846.2 -6846.2 0.00022858 0.00022858 0.00053336 29485 2024-05-08 23:17:46,715 INFO [main.py:798]
{rank 0/128} MD step = 183200 step time: 00:00:00.331451 Performance: 30.273 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:18:00,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 140.76 8572.9 15427 -6854.5 -6854.5 0.00051431 0.0003524 0.00040955 29490 2024-05-08 23:18:37,888 INFO [main.py:798]
{rank 0/128} MD step = 183300 step time: 00:00:00.367768 Performance: 30.275 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:18:49,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 139.25 8472 15262 -6790.1 -6790.1 0.00027621 0.00034288 0.00030478 29501 2024-05-08 23:19:19,305 INFO [main.py:798]
{rank 0/128} MD step = 183400 step time: 00:00:00.290419 Performance: 30.279 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:19:30,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 138.76 8312.8 15208 -6895.7 -6895.7 0.00030478 0.00059051 0.00034288 29531 2024-05-08 23:20:06,480 INFO [main.py:798]
{rank 0/128} MD step = 183500 step time: 00:00:00.368167 Performance: 30.282 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 23:20:18,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 139.72 8423.9 15314 -6890 -6890 0.00038097 0.00032383 0.00049527 29558 2024-05-08 23:20:53,647 INFO [main.py:798]
{rank 0/128} MD step = 183600 step time: 00:00:00.368737 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:21:06,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 136.41 8109.4 14951 -6841.4 -6841.4 0.00040002 0.00043812 0.00051431 29585 2024-05-08 23:21:45,088 INFO [main.py:798]
{rank 0/128} MD step = 183700 step time: 00:00:00.380135 Performance: 30.287 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:21:55,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 140.35 8523.9 15382 -6858.6 -6858.6 0.00028573 0.00041907 0.00049527 29593 2024-05-08 23:22:29,386 INFO [main.py:798]
{rank 0/128} MD step = 183800 step time: 00:00:00.405346 Performance: 30.290 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:22:41,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 142.01 8692.2 15564 -6872.2 -6872.2 0.00041907 0.00060956 0.00049527 29596 2024-05-08 23:23:12,821 INFO [main.py:798]
{rank 0/128} MD step = 183900 step time: 00:00:00.292322 Performance: 30.294 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:23:25,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 141.1 8633.1 15465 -6832.1 -6832.1 0.00045717 0.00026668 0.00041907 29616 2024-05-08 23:23:59,438 INFO [main.py:798]
{rank 0/128} MD step = 184000 step time: 00:00:00.324249 Performance: 30.297 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:24:13,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 139.94 8559.3 15337 -6778.2 -6778.2 0.00045717 0.00037145 0.0004286 29627 2024-05-08 23:24:46,425 INFO [main.py:798]
{rank 0/128} MD step = 184100 step time: 00:00:00.334738 Performance: 30.300 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 23:25:00,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 137.53 8196.2 15074 -6877.7 -6877.7 0.00029525 0.00040002 0.0004905 29637 2024-05-08 23:25:33,608 INFO [main.py:798]
{rank 0/128} MD step = 184200 step time: 00:00:00.326648 Performance: 30.303 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:25:47,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 140.1 8490.6 15355 -6864.9 -6864.9 0.00016191 0.00049527 0.00041907 29684 2024-05-08 23:26:20,845 INFO [main.py:798]
{rank 0/128} MD step = 184300 step time: 00:00:00.281754 Performance: 30.306 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:26:32,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 141.72 8745.3 15533 -6787.5 -6787.5 0.00048574 0.00047622 0.00053336 29703 2024-05-08 23:27:09,559 INFO [main.py:798]
{rank 0/128} MD step = 184400 step time: 00:00:00.350405 Performance: 30.308 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:27:32,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 138.81 8391.5 15213 -6821.9 -6821.9 0.00043812 0.00043812 0.00047622 29702 2024-05-08 23:28:05,449 INFO [main.py:798]
{rank 0/128} MD step = 184500 step time: 00:00:00.289105 Performance: 30.308 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:28:21,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 140.47 8524.8 15396 -6870.9 -6870.9 0.00041907 0.00030478 0.00049527 29712 2024-05-08 23:28:55,112 INFO [main.py:798]
{rank 0/128} MD step = 184600 step time: 00:00:00.291657 Performance: 30.311 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:29:12,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 138.58 8313.9 15189 -6875.1 -6875.1 0.00030478 0.00057146 0.00062861 29724 2024-05-08 23:29:47,638 INFO [main.py:798]
{rank 0/128} MD step = 184700 step time: 00:00:00.323540 Performance: 30.312 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:29:59,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 138.43 8389.9 15172 -6781.9 -6781.9 0.00045717 0.00045717 0.00030478 29773 2024-05-08 23:30:34,954 INFO [main.py:798]
{rank 0/128} MD step = 184800 step time: 00:00:00.354170 Performance: 30.315 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:30:47,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 140.93 8596.6 15446 -6849.5 -6849.5 0.00038097 0.00041907 0.00045717 29763 2024-05-08 23:31:21,940 INFO [main.py:798]
{rank 0/128} MD step = 184900 step time: 00:00:00.436655 Performance: 30.318 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 23:31:35,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 141.45 8618.7 15503 -6884.3 -6884.3 0.00044288 0.00044764 0.00059051 29784 2024-05-08 23:32:05,904 INFO [main.py:798]
{rank 0/128} MD step = 185000 step time: 00:00:00.273052 Performance: 30.321 ns/day 0.792 hours/ns 1.755 steps/s 2024-05-08 23:32:17,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 140.64 8605.8 15414 -6808.2 -6808.2 0.00038097 0.00022858 0.00059051 29802 2024-05-08 23:32:54,160 INFO [main.py:798]
{rank 0/128} MD step = 185100 step time: 00:00:00.356911 Performance: 30.324 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 23:33:07,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 141.63 8714.9 15523 -6807.7 -6807.7 0.00030478 0.00046669 0.00047622 29809 2024-05-08 23:33:38,262 INFO [main.py:798]
{rank 0/128} MD step = 185200 step time: 00:00:00.339754 Performance: 30.327 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 23:33:52,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 139.77 8399 15319 -6920.1 -6920.1 0.00035716 0.00045717 0.00053336 29831 2024-05-08 23:34:29,452 INFO [main.py:798]
{rank 0/128} MD step = 185300 step time: 00:00:00.344182 Performance: 30.329 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 23:34:43,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 139.87 8416.1 15330 -6913.5 -6913.5 0.00030478 0.00051431 0.00045717 29844 2024-05-08 23:35:13,293 INFO [main.py:798]
{rank 0/128} MD step = 185400 step time: 00:00:00.278876 Performance: 30.333 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 23:35:22,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 141.02 8576 15456 -6879.6 -6879.6 0.00034288 0.00038097 0.00057146 29851 2024-05-08 23:36:00,509 INFO [main.py:798]
{rank 0/128} MD step = 185500 step time: 00:00:00.278339 Performance: 30.336 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:36:11,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 140.59 8505.4 15409 -6903.2 -6903.2 0.00022858 0.00040002 0.00041907 29886 2024-05-08 23:36:50,009 INFO [main.py:798]
{rank 0/128} MD step = 185600 step time: 00:00:00.376397 Performance: 30.338 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:37:01,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 141.22 8654.4 15478 -6823.5 -6823.5 0.00026668 0.00045717 0.00059051 29899 2024-05-08 23:37:36,864 INFO [main.py:798]
{rank 0/128} MD step = 185700 step time: 00:00:00.362776 Performance: 30.341 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:37:47,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 140.66 8552.2 15416 -6864.3 -6864.3 0.00034288 0.00032383 0.00045717 29937 2024-05-08 23:38:28,746 INFO [main.py:798]
{rank 0/128} MD step = 185800 step time: 00:00:00.350443 Performance: 30.342 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:38:41,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 138.91 8475.8 15224 -6748.6 -6748.6 0.00049527 0.00030478 0.00057146 29936 2024-05-08 23:39:16,718 INFO [main.py:798]
{rank 0/128} MD step = 185900 step time: 00:00:00.344827 Performance: 30.345 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:39:34,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 138.32 8309.4 15160 -6850.9 -6850.9 0.00041907 0.00030478 0.00054289 29940 2024-05-08 23:40:09,091 INFO [main.py:798]
{rank 0/128} MD step = 186000 step time: 00:00:00.316953 Performance: 30.346 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:40:20,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 141.24 8522 15481 -6958.5 -6958.5 0.00028573 0.00034288 0.00042383 29938 2024-05-08 23:40:54,788 INFO [main.py:798]
{rank 0/128} MD step = 186100 step time: 00:00:00.386924 Performance: 30.349 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 23:41:06,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 138.6 8253.6 15191 -6937.2 -6937.2 0.00049527 0.00045717 0.00022858 29943 2024-05-08 23:41:40,630 INFO [main.py:798]
{rank 0/128} MD step = 186200 step time: 00:00:00.415074 Performance: 30.352 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-08 23:41:51,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 140.03 8495 15348 -6852.9 -6852.9 0.00053336 0.00026668 0.00041907 29980 2024-05-08 23:42:21,836 INFO [main.py:798]
{rank 0/128} MD step = 186300 step time: 00:00:00.290211 Performance: 30.357 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-08 23:42:34,566 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 138.62 8314.2 15193 -6878.7 -6878.7 0.00051431 0.00040955 0.00040002 29979 2024-05-08 23:43:08,827 INFO [main.py:798]
{rank 0/128} MD step = 186400 step time: 00:00:00.396205 Performance: 30.360 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-08 23:43:20,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 139.14 8471.2 15250 -6778.9 -6778.9 0.00015239 0.00041907 0.00053336 30033 2024-05-08 23:43:52,565 INFO [main.py:798]
{rank 0/128} MD step = 186500 step time: 00:00:00.333094 Performance: 30.364 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-08 23:44:06,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 140.29 8510.8 15376 -6864.9 -6864.9 0.00048098 0.00011429 0.00053336 30040 2024-05-08 23:44:40,022 INFO [main.py:798]
{rank 0/128} MD step = 186600 step time: 00:00:00.288614 Performance: 30.366 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-08 23:44:51,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 138.91 8358.1 15225 -6866.9 -6866.9 0.00022858 0.00049527 0.00038574 30028 2024-05-08 23:45:24,664 INFO [main.py:798]
{rank 0/128} MD step = 186700 step time: 00:00:00.283543 Performance: 30.370 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:45:36,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 141.84 8576.9 15546 -6968.9 -6968.9 0.00034288 0.00041907 0.00036193 30075 2024-05-08 23:46:13,743 INFO [main.py:798]
{rank 0/128} MD step = 186800 step time: 00:00:00.342620 Performance: 30.372 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:46:24,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 139.32 8376 15269 -6893.5 -6893.5 0.00023811 0.0003524 0.00040955 30075 2024-05-08 23:46:53,797 INFO [main.py:798]
{rank 0/128} MD step = 186900 step time: 00:00:00.264315 Performance: 30.377 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:47:06,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 140.67 8523.5 15417 -6893.9 -6893.9 0.00045717 0.00041907 0.00051431 30082 2024-05-08 23:47:43,107 INFO [main.py:798]
{rank 0/128} MD step = 187000 step time: 00:00:00.274556 Performance: 30.379 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:47:55,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 141.08 8643.2 15463 -6819.8 -6819.8 0.00038097 0.00022858 0.00064766 30075 2024-05-08 23:48:31,841 INFO [main.py:798]
{rank 0/128} MD step = 187100 step time: 00:00:00.345125 Performance: 30.381 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:48:48,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 140.15 8404 15361 -6956.9 -6956.9 0.00022858 0.00049527 0.00060956 30113 2024-05-08 23:49:21,733 INFO [main.py:798]
{rank 0/128} MD step = 187200 step time: 00:00:00.361639 Performance: 30.383 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:49:34,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 138.29 8308.5 15157 -6848.4 -6848.4 0.00022858 0.00034288 0.00051431 30132 2024-05-08 23:50:06,006 INFO [main.py:798]
{rank 0/128} MD step = 187300 step time: 00:00:00.317575 Performance: 30.387 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:50:37,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 140.03 8395.1 15347 -6952 -6952 0.00030002 0.00028573 0.0003905 30125 2024-05-08 23:51:07,664 INFO [main.py:798]
{rank 0/128} MD step = 187400 step time: 00:00:00.277661 Performance: 30.386 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 23:51:18,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 138.14 8297.7 15140 -6842.4 -6842.4 0.00041907 0.00045717 0.00038097 30158 2024-05-08 23:51:55,790 INFO [main.py:798]
{rank 0/128} MD step = 187500 step time: 00:00:00.361129 Performance: 30.388 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:52:10,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 139.37 8489.8 15275 -6785.1 -6785.1 0.00045717 0.00053336 0.00029525 30151 2024-05-08 23:52:43,753 INFO [main.py:798]
{rank 0/128} MD step = 187600 step time: 00:00:00.357211 Performance: 30.391 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:52:54,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 140.06 8500.2 15351 -6850.3 -6850.3 0.00040002 0.00053336 0.00059051 30178 2024-05-08 23:53:26,853 INFO [main.py:798]
{rank 0/128} MD step = 187700 step time: 00:00:00.399590 Performance: 30.394 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:53:40,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 138.69 8233.2 15200 -6967.1 -6967.1 0.00053336 0.00036193 0.00040002 30178 2024-05-08 23:54:14,893 INFO [main.py:798]
{rank 0/128} MD step = 187800 step time: 00:00:00.273780 Performance: 30.397 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:54:31,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 139.47 8351.8 15286 -6934.1 -6934.1 0.00022858 0.00024763 0.00057146 30211 2024-05-08 23:55:07,269 INFO [main.py:798]
{rank 0/128} MD step = 187900 step time: 00:00:00.302819 Performance: 30.398 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 23:55:23,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 141.22 8591.4 15478 -6886.2 -6886.2 0.00045717 0.00030478 0.00064766 30188 2024-05-08 23:55:56,477 INFO [main.py:798]
{rank 0/128} MD step = 188000 step time: 00:00:00.372742 Performance: 30.400 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-08 23:56:08,073 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 138.75 8405 15207 -6801.8 -6801.8 0.00030478 0.00026668 0.00047622 30247 2024-05-08 23:56:45,924 INFO [main.py:798]
{rank 0/128} MD step = 188100 step time: 00:00:00.339175 Performance: 30.403 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-08 23:57:00,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 140.02 8495.2 15346 -6851.2 -6851.2 0.00041907 0.00045717 0.00057146 30258 2024-05-08 23:57:35,920 INFO [main.py:798]
{rank 0/128} MD step = 188200 step time: 00:00:00.366016 Performance: 30.404 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 23:57:47,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 139.14 8324.8 15250 -6925.2 -6925.2 0.00038097 0.00028573 0.00060956 30270 2024-05-08 23:58:21,340 INFO [main.py:798]
{rank 0/128} MD step = 188300 step time: 00:00:00.420625 Performance: 30.408 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 23:58:32,833 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 138.3 8267.6 15158 -6890.1 -6890.1 0.00038097 0.00030478 0.00057146 30280 2024-05-08 23:59:06,475 INFO [main.py:798]
{rank 0/128} MD step = 188400 step time: 00:00:00.282664 Performance: 30.411 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 23:59:16,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 138.39 8312.9 15168 -6855 -6855 0.00047622 0.00049527 0.00040002 30299 2024-05-08 23:59:52,192 INFO [main.py:798]
{rank 0/128} MD step = 188500 step time: 00:00:00.323853 Performance: 30.414 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:00:04,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 140.64 8587.6 15414 -6826.8 -6826.8 0.00022858 0.00024763 0.00032383 30347 2024-05-09 00:00:33,984 INFO [main.py:798]
{rank 0/128} MD step = 188600 step time: 00:00:00.343351 Performance: 30.418 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:00:48,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 140.39 8628.8 15387 -6758.2 -6758.2 0.00041907 0.00055241 0.00047622 30332 2024-05-09 00:01:21,955 INFO [main.py:798]
{rank 0/128} MD step = 188700 step time: 00:00:00.335974 Performance: 30.421 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-09 00:01:44,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 141.65 8691.5 15526 -6834 -6834 0.00026668 0.00030478 0.00040955 30364 2024-05-09 00:02:14,674 INFO [main.py:798]
{rank 0/128} MD step = 188800 step time: 00:00:00.321397 Performance: 30.422 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:02:25,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 137.85 8229.3 15108 -6878.7 -6878.7 0.00011429 0.00020001 0.00038097 30362 2024-05-09 00:03:01,016 INFO [main.py:798]
{rank 0/128} MD step = 188900 step time: 00:00:00.253979 Performance: 30.425 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:03:16,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 140.55 8563 15405 -6841.9 -6841.9 0.00026668 0.00015239 0.00030478 30366 2024-05-09 00:03:51,936 INFO [main.py:798]
{rank 0/128} MD step = 189000 step time: 00:00:00.391629 Performance: 30.427 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:04:04,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 142.71 8859.1 15641 -6782.1 -6782.1 0.00032383 0.00043336 0.00043812 30379 2024-05-09 00:04:43,187 INFO [main.py:798]
{rank 0/128} MD step = 189100 step time: 00:00:00.290254 Performance: 30.428 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:04:50,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 137.34 8183.2 15052 -6868.9 -6868.9 0.00045717 0.00030478 0.00041907 30384 2024-05-09 00:05:31,606 INFO [main.py:798]
{rank 0/128} MD step = 189200 step time: 00:00:00.288738 Performance: 30.431 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:05:42,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 139.87 8419.1 15330 -6910.6 -6910.6 0.00036193 0.0003143 0.00049527 30397 2024-05-09 00:06:19,068 INFO [main.py:798]
{rank 0/128} MD step = 189300 step time: 00:00:00.325740 Performance: 30.433 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:06:30,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 140.73 8528.2 15424 -6895.5 -6895.5 0.00040002 0.00016191 0.00047622 30425 2024-05-09 00:07:07,248 INFO [main.py:798]
{rank 0/128} MD step = 189400 step time: 00:00:00.349558 Performance: 30.436 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-09 00:07:19,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 141.12 8523.5 15467 -6943.1 -6943.1 0.00038097 0.00030478 0.00053336 30457 2024-05-09 00:07:51,111 INFO [main.py:798]
{rank 0/128} MD step = 189500 step time: 00:00:00.285640 Performance: 30.439 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:08:02,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 140.61 8496.5 15411 -6914.8 -6914.8 0.00040002 0.00046669 0.00038097 30457 2024-05-09 00:08:39,218 INFO [main.py:798]
{rank 0/128} MD step = 189600 step time: 00:00:00.333360 Performance: 30.442 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:08:51,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 140.87 8519.6 15439 -6919.4 -6919.4 0.00038097 0.00043812 0.00065718 30472 2024-05-09 00:09:27,107 INFO [main.py:798]
{rank 0/128} MD step = 189700 step time: 00:00:00.364478 Performance: 30.444 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:09:39,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 141.01 8631.7 15455 -6823.1 -6823.1 0.00051431 0.00026668 0.00030478 30493 2024-05-09 00:10:15,354 INFO [main.py:798]
{rank 0/128} MD step = 189800 step time: 00:00:00.426429 Performance: 30.447 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:10:31,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 137.16 8243.9 15033 -6789.5 -6789.5 0.00041907 0.00026668 0.00041907 30507 2024-05-09 00:11:06,292 INFO [main.py:798]
{rank 0/128} MD step = 189900 step time: 00:00:00.390841 Performance: 30.448 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:11:35,418 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 140.71 8574.5 15422 -6847 -6847 0.00038097 0.00038097 0.00057146 30491 2024-05-09 00:12:04,850 INFO [main.py:798]
{rank 0/128} MD step = 190000 step time: 00:00:00.320172 Performance: 30.448 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:12:17,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 139.2 8356.7 15257 -6900.3 -6900.3 0.00045717 0.00038097 0.00054289 30523 2024-05-09 00:12:53,868 INFO [main.py:798]
{rank 0/128} MD step = 190100 step time: 00:00:00.355074 Performance: 30.450 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:13:05,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 141.09 8739.9 15464 -6723.9 -6723.9 0.00022858 0.00038097 0.00064766 30543 2024-05-09 00:13:41,545 INFO [main.py:798]
{rank 0/128} MD step = 190200 step time: 00:00:00.340200 Performance: 30.453 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:13:50,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 141.26 8696.7 15483 -6785.8 -6785.8 0.00038097 0.00038097 0.00052384 30575 2024-05-09 00:14:32,116 INFO [main.py:798]
{rank 0/128} MD step = 190300 step time: 00:00:00.341028 Performance: 30.454 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-09 00:14:43,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 141.08 8578 15462 -6884.1 -6884.1 0.00011429 0.00050479 0.00051431 30555 2024-05-09 00:15:17,681 INFO [main.py:798]
{rank 0/128} MD step = 190400 step time: 00:00:00.386286 Performance: 30.458 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:15:27,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 138.07 8266.6 15132 -6865.6 -6865.6 0.00028573 0.00041907 0.00050479 30564 2024-05-09 00:16:03,272 INFO [main.py:798]
{rank 0/128} MD step = 190500 step time: 00:00:00.340166 Performance: 30.461 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:16:14,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 139.99 8486.7 15343 -6856.4 -6856.4 0.00028573 0.00052384 0.00060956 30554 2024-05-09 00:16:49,685 INFO [main.py:798]
{rank 0/128} MD step = 190600 step time: 00:00:00.378128 Performance: 30.464 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:17:00,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 138.64 8341.5 15195 -6853.7 -6853.7 0.00045717 0.00043812 0.0003524 30589 2024-05-09 00:17:32,859 INFO [main.py:798]
{rank 0/128} MD step = 190700 step time: 00:00:00.323042 Performance: 30.467 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:17:44,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 139.97 8456.6 15341 -6884.2 -6884.2 0.00034288 0.00047622 0.00043812 30615 2024-05-09 00:18:14,085 INFO [main.py:798]
{rank 0/128} MD step = 190800 step time: 00:00:00.360106 Performance: 30.472 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:18:36,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 140.76 8652.9 15428 -6774.7 -6774.7 0.00022858 0.00026668 0.00049527 30621 2024-05-09 00:19:12,856 INFO [main.py:798]
{rank 0/128} MD step = 190900 step time: 00:00:00.377509 Performance: 30.471 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-09 00:19:23,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 139.07 8487.3 15243 -6755.4 -6755.4 0.00049527 0.00036193 0.00047622 30654 2024-05-09 00:19:59,022 INFO [main.py:798]
{rank 0/128} MD step = 191000 step time: 00:00:00.422301 Performance: 30.474 ns/day 0.788 hours/ns 1.764 steps/s 2024-05-09 00:20:11,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 141.19 8648.7 15475 -6826.2 -6826.2 0.00034288 0.00043812 0.00038097 30664 2024-05-09 00:20:42,843 INFO [main.py:798]
{rank 0/128} MD step = 191100 step time: 00:00:00.378696 Performance: 30.478 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 00:20:54,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 140.9 8577.9 15442 -6864.4 -6864.4 0.00057146 0.00038097 0.00045717 30684 2024-05-09 00:21:25,104 INFO [main.py:798]
{rank 0/128} MD step = 191200 step time: 00:00:00.296072 Performance: 30.482 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 00:21:37,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 140.6 8566.1 15410 -6843.6 -6843.6 0.00045717 0.00049527 0.00068575 30704 2024-05-09 00:22:11,803 INFO [main.py:798]
{rank 0/128} MD step = 191300 step time: 00:00:00.341212 Performance: 30.485 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 00:22:28,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 138.67 8391.1 15198 -6807 -6807 0.00041907 0.00038097 0.00053336 30745 2024-05-09 00:23:02,582 INFO [main.py:798]
{rank 0/128} MD step = 191400 step time: 00:00:00.332460 Performance: 30.486 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 00:23:12,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 137.35 8188.7 15053 -6864.7 -6864.7 0.00022858 0.00032383 0.00040955 30750 2024-05-09 00:23:50,331 INFO [main.py:798]
{rank 0/128} MD step = 191500 step time: 00:00:00.405541 Performance: 30.489 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-09 00:24:01,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 139.17 8411.2 15253 -6841.7 -6841.7 0.00053336 0.00041907 0.00029525 30763 2024-05-09 00:24:38,575 INFO [main.py:798]
{rank 0/128} MD step = 191600 step time: 00:00:00.340506 Performance: 30.491 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:24:50,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 139.19 8445.5 15255 -6809.3 -6809.3 0.00055241 0.00048574 0.00045717 30802 2024-05-09 00:25:27,601 INFO [main.py:798]
{rank 0/128} MD step = 191700 step time: 00:00:00.395375 Performance: 30.493 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:25:38,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 140.2 8558.8 15366 -6807.6 -6807.6 0.00032383 0.00017144 0.00045717 30828 2024-05-09 00:26:08,631 INFO [main.py:798]
{rank 0/128} MD step = 191800 step time: 00:00:00.281597 Performance: 30.498 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:26:15,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 140.1 8487.7 15355 -6867.5 -6867.5 0.00036193 0.00057146 0.00051431 30823 2024-05-09 00:26:52,648 INFO [main.py:798]
{rank 0/128} MD step = 191900 step time: 00:00:00.379314 Performance: 30.501 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:27:05,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 139.44 8474.4 15282 -6808 -6808 0.00053336 0.00040002 0.00053336 30862 2024-05-09 00:27:40,764 INFO [main.py:798]
{rank 0/128} MD step = 192000 step time: 00:00:00.360130 Performance: 30.504 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:27:51,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 137.31 8212.3 15049 -6837.1 -6837.1 0.00054289 0.00027621 0.00045717 30848 2024-05-09 00:28:27,826 INFO [main.py:798]
{rank 0/128} MD step = 192100 step time: 00:00:00.360341 Performance: 30.506 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-09 00:28:39,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 140.21 8431.7 15367 -6935.6 -6935.6 0.00045717 0.00043812 0.00044764 30867 2024-05-09 00:29:14,849 INFO [main.py:798]
{rank 0/128} MD step = 192200 step time: 00:00:00.385947 Performance: 30.509 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 00:29:26,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 138.56 8331.1 15187 -6855.5 -6855.5 0.00030478 0.00030478 0.00048574 30907 2024-05-09 00:29:59,474 INFO [main.py:798]
{rank 0/128} MD step = 192300 step time: 00:00:00.365355 Performance: 30.512 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 00:30:17,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 138.77 8449.7 15210 -6760 -6760 0.00067623 0.00032383 0.00045717 30910 2024-05-09 00:30:52,640 INFO [main.py:798]
{rank 0/128} MD step = 192400 step time: 00:00:00.421234 Performance: 30.513 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-09 00:31:02,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 140.02 8502.6 15347 -6844.1 -6844.1 0.00020954 0.00059051 0.00057146 30942 2024-05-09 00:31:37,754 INFO [main.py:798]
{rank 0/128} MD step = 192500 step time: 00:00:00.405643 Performance: 30.517 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 00:31:49,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 138.35 8242.7 15163 -6920.6 -6920.6 0.00041907 0.00038097 0.00045717 30956 2024-05-09 00:32:25,094 INFO [main.py:798]
{rank 0/128} MD step = 192600 step time: 00:00:00.344835 Performance: 30.519 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 00:32:36,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 140.56 8573.9 15406 -6831.8 -6831.8 1.9049e-05 0.0004286 0.00030478 30955 2024-05-09 00:33:12,104 INFO [main.py:798]
{rank 0/128} MD step = 192700 step time: 00:00:00.388605 Performance: 30.522 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 00:33:20,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 138.71 8404 15202 -6798.4 -6798.4 0.00047622 0.00038097 0.00061908 30993 2024-05-09 00:33:59,184 INFO [main.py:798]
{rank 0/128} MD step = 192800 step time: 00:00:00.345898 Performance: 30.525 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-09 00:34:10,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 139.86 8493.3 15329 -6835.5 -6835.5 0.00038097 0.00045717 0.00064289 31004 2024-05-09 00:34:40,277 INFO [main.py:798]
{rank 0/128} MD step = 192900 step time: 00:00:00.321276 Performance: 30.529 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:34:56,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 140.58 8530.6 15407 -6876.8 -6876.8 0.00045717 0.00040955 0.00045717 31035 2024-05-09 00:35:35,315 INFO [main.py:798]
{rank 0/128} MD step = 193000 step time: 00:00:00.414066 Performance: 30.529 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:35:46,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 139.97 8541.2 15341 -6799.6 -6799.6 0.00030478 0.00053336 0.00043812 31061 2024-05-09 00:36:21,835 INFO [main.py:798]
{rank 0/128} MD step = 193100 step time: 00:00:00.366063 Performance: 30.532 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:36:33,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 140.11 8542.1 15356 -6813.7 -6813.7 0.00026668 0.00034288 0.00040002 31043 2024-05-09 00:37:08,787 INFO [main.py:798]
{rank 0/128} MD step = 193200 step time: 00:00:00.391839 Performance: 30.535 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:37:32,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 138 8208.6 15125 -6916 -6916 0.00019049 0.00041907 0.00038097 31050 2024-05-09 00:38:05,598 INFO [main.py:798]
{rank 0/128} MD step = 193300 step time: 00:00:00.417904 Performance: 30.535 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:38:18,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 141.26 8605.5 15482 -6876.3 -6876.3 0.00034288 0.00041907 0.00053336 31083 2024-05-09 00:38:50,275 INFO [main.py:798]
{rank 0/128} MD step = 193400 step time: 00:00:00.298064 Performance: 30.538 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:39:00,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 139.98 8411.3 15342 -6930.5 -6930.5 0.00020954 0.00044764 0.00040955 31083 2024-05-09 00:39:34,720 INFO [main.py:798]
{rank 0/128} MD step = 193500 step time: 00:00:00.355949 Performance: 30.542 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-09 00:39:46,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 138.61 8400.8 15192 -6791.1 -6791.1 0.00034288 0.00045717 0.00049527 31108 2024-05-09 00:40:18,896 INFO [main.py:798]
{rank 0/128} MD step = 193600 step time: 00:00:00.327754 Performance: 30.545 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 00:40:31,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 141.09 8625.2 15464 -6838.6 -6838.6 0.00037145 0.00030478 0.00053336 31128 2024-05-09 00:41:07,521 INFO [main.py:798]
{rank 0/128} MD step = 193700 step time: 00:00:00.366948 Performance: 30.547 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 00:41:21,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 140.39 8534 15387 -6853.4 -6853.4 0.00057146 0.0003143 0.00060956 31157 2024-05-09 00:41:52,506 INFO [main.py:798]
{rank 0/128} MD step = 193800 step time: 00:00:00.273115 Performance: 30.550 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 00:42:10,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 141.06 8598 15461 -6862.6 -6862.6 0.00022858 0.00041907 0.00045717 31156 2024-05-09 00:42:43,536 INFO [main.py:798]
{rank 0/128} MD step = 193900 step time: 00:00:00.284957 Performance: 30.552 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-09 00:42:59,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 142.14 8781.8 15579 -6796.9 -6796.9 0.00048574 0.00040002 0.00040002 31174 2024-05-09 00:43:29,391 INFO [main.py:798]
{rank 0/128} MD step = 194000 step time: 00:00:00.369545 Performance: 30.555 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-09 00:43:40,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 139.14 8345.2 15250 -6904.7 -6904.7 0.00053336 0.00038097 0.00053336 31193 2024-05-09 00:44:14,364 INFO [main.py:798]
{rank 0/128} MD step = 194100 step time: 00:00:00.370262 Performance: 30.558 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-09 00:44:26,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 140.21 8540 15367 -6827.3 -6827.3 0.00040002 0.00045717 0.00052622 31217 2024-05-09 00:45:04,647 INFO [main.py:798]
{rank 0/128} MD step = 194200 step time: 00:00:00.312877 Performance: 30.560 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:45:14,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 140.59 8661.4 15409 -6747.2 -6747.2 0.00041907 0.00044764 0.00045717 31235 2024-05-09 00:45:52,580 INFO [main.py:798]
{rank 0/128} MD step = 194300 step time: 00:00:00.414410 Performance: 30.562 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:46:05,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 138.57 8353.3 15188 -6834.3 -6834.3 0.00030478 0.00026668 0.00053336 31243 2024-05-09 00:46:45,474 INFO [main.py:798]
{rank 0/128} MD step = 194400 step time: 00:00:00.359379 Performance: 30.563 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:46:56,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 140.08 8508.2 15353 -6844.7 -6844.7 0.00034288 0.00030478 0.00055241 31272 2024-05-09 00:47:26,414 INFO [main.py:798]
{rank 0/128} MD step = 194500 step time: 00:00:00.295318 Performance: 30.568 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:47:35,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 138.45 8305.8 15174 -6868.2 -6868.2 0.00022858 0.00034288 0.00049527 31273 2024-05-09 00:48:13,660 INFO [main.py:798]
{rank 0/128} MD step = 194600 step time: 00:00:00.301319 Performance: 30.570 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:48:24,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 139.44 8498.5 15282 -6784 -6784 0.00038097 0.00041907 0.00060956 31292 2024-05-09 00:49:01,095 INFO [main.py:798]
{rank 0/128} MD step = 194700 step time: 00:00:00.331692 Performance: 30.573 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:49:15,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 138.44 8352.3 15173 -6820.7 -6820.7 0.00041907 0.00038097 0.00043812 31305 2024-05-09 00:49:52,698 INFO [main.py:798]
{rank 0/128} MD step = 194800 step time: 00:00:00.370327 Performance: 30.574 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-09 00:50:03,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 141.02 8628.2 15456 -6827.8 -6827.8 0.00051431 0.00047622 0.00057146 31342 2024-05-09 00:50:37,220 INFO [main.py:798]
{rank 0/128} MD step = 194900 step time: 00:00:00.391698 Performance: 30.577 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:50:52,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 137.31 8122.6 15049 -6926.5 -6926.5 0.00049527 0.00045717 0.00053336 31334 2024-05-09 00:51:23,997 INFO [main.py:798]
{rank 0/128} MD step = 195000 step time: 00:00:00.335182 Performance: 30.580 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:51:34,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 141.3 8630.5 15487 -6856.4 -6856.4 0.00053336 0.00040002 0.00056194 31407 2024-05-09 00:52:09,076 INFO [main.py:798]
{rank 0/128} MD step = 195100 step time: 00:00:00.369629 Performance: 30.583 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:52:17,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 139.5 8404.8 15289 -6884.6 -6884.6 0.00041907 0.00038097 0.00060956 31392 2024-05-09 00:53:00,309 INFO [main.py:798]
{rank 0/128} MD step = 195200 step time: 00:00:00.398744 Performance: 30.585 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:53:11,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 142.71 8784.5 15641 -6856.9 -6856.9 0.00045717 0.00053336 0.00050479 31414 2024-05-09 00:53:43,957 INFO [main.py:798]
{rank 0/128} MD step = 195300 step time: 00:00:00.330402 Performance: 30.588 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:53:56,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 140.91 8636.3 15443 -6807.2 -6807.2 0.00026668 0.00038097 0.00053336 31435 2024-05-09 00:54:28,976 INFO [main.py:798]
{rank 0/128} MD step = 195400 step time: 00:00:00.417257 Performance: 30.592 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-09 00:54:40,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 139.52 8580.7 15291 -6710.4 -6710.4 0.00030478 0.00053336 0.00063813 31454 2024-05-09 00:55:14,227 INFO [main.py:798]
{rank 0/128} MD step = 195500 step time: 00:00:00.298772 Performance: 30.595 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:55:23,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 139.22 8377.7 15259 -6881 -6881 0.00015239 0.00068575 0.00051431 31455 2024-05-09 00:55:58,676 INFO [main.py:798]
{rank 0/128} MD step = 195600 step time: 00:00:00.354058 Performance: 30.598 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:56:10,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 139.19 8449.5 15255 -6805.6 -6805.6 0.00045717 0.00034288 0.00064766 31465 2024-05-09 00:56:48,102 INFO [main.py:798]
{rank 0/128} MD step = 195700 step time: 00:00:00.333795 Performance: 30.600 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:57:02,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 139.44 8441.8 15283 -6841.1 -6841.1 0.00027621 0.00041907 0.00050003 31488 2024-05-09 00:57:35,771 INFO [main.py:798]
{rank 0/128} MD step = 195800 step time: 00:00:00.305996 Performance: 30.602 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:57:45,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 140.77 8613 15429 -6815.8 -6815.8 0.00043812 0.00058099 0.00060956 31502 2024-05-09 00:58:18,696 INFO [main.py:798]
{rank 0/128} MD step = 195900 step time: 00:00:00.328557 Performance: 30.606 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:58:31,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 139.71 8354.6 15312 -6957.6 -6957.6 0.00053336 0.00047622 0.00059051 31510 2024-05-09 00:59:07,728 INFO [main.py:798]
{rank 0/128} MD step = 196000 step time: 00:00:00.297062 Performance: 30.608 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 00:59:18,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 139.37 8405.8 15276 -6869.8 -6869.8 0.00036193 0.00019049 0.00034288 31528 2024-05-09 00:59:55,027 INFO [main.py:798]
{rank 0/128} MD step = 196100 step time: 00:00:00.328229 Performance: 30.611 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-09 01:00:02,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 139.26 8332.3 15263 -6931.2 -6931.2 0.00053336 0.00022858 0.00049527 31556 2024-05-09 01:00:36,891 INFO [main.py:798]
{rank 0/128} MD step = 196200 step time: 00:00:00.275106 Performance: 30.615 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:00:50,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 139.89 8493.7 15332 -6838 -6838 0.00049527 0.00047622 0.00050479 31593 2024-05-09 01:01:25,086 INFO [main.py:798]
{rank 0/128} MD step = 196300 step time: 00:00:00.300044 Performance: 30.617 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:01:36,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 137.01 8133 15016 -6883.4 -6883.4 0.00037145 0.00022858 0.00041907 31622 2024-05-09 01:02:12,329 INFO [main.py:798]
{rank 0/128} MD step = 196400 step time: 00:00:00.317731 Performance: 30.620 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:02:21,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 140.24 8471.2 15371 -6899.6 -6899.6 0.00049527 0.00049527 0.00041907 31633 2024-05-09 01:03:00,760 INFO [main.py:798]
{rank 0/128} MD step = 196500 step time: 00:00:00.306696 Performance: 30.622 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:03:13,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 140.36 8454.7 15384 -6929.1 -6929.1 0.00045717 0.00015239 0.00051431 31631 2024-05-09 01:03:52,751 INFO [main.py:798]
{rank 0/128} MD step = 196600 step time: 00:00:00.289229 Performance: 30.623 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:04:02,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 139.4 8474.2 15278 -6804 -6804 0.00036193 0.00049527 0.00043812 31680 2024-05-09 01:04:42,184 INFO [main.py:798]
{rank 0/128} MD step = 196700 step time: 00:00:00.379390 Performance: 30.625 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:04:53,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 139.49 8370.3 15288 -6918.1 -6918.1 0.00041907 0.00041907 0.00038097 31657 2024-05-09 01:05:30,721 INFO [main.py:798]
{rank 0/128} MD step = 196800 step time: 00:00:00.411817 Performance: 30.627 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-09 01:05:42,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 141.2 8590.1 15475 -6885.1 -6885.1 0.00036193 0.00045717 0.00030478 31697 2024-05-09 01:06:16,260 INFO [main.py:798]
{rank 0/128} MD step = 196900 step time: 00:00:00.365969 Performance: 30.630 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 01:06:33,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 139.37 8418 15275 -6857 -6857 0.00049527 0.00049527 0.00047622 31713 2024-05-09 01:07:08,157 INFO [main.py:798]
{rank 0/128} MD step = 197000 step time: 00:00:00.305623 Performance: 30.631 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 01:07:38,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 142.11 8689.8 15575 -6885.2 -6885.2 0.00036193 0.00045717 0.00045717 31717 2024-05-09 01:08:09,656 INFO [main.py:798]
{rank 0/128} MD step = 197100 step time: 00:00:00.333266 Performance: 30.630 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 01:08:30,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 138.83 8439.6 15216 -6776.8 -6776.8 0.00053336 0.00060956 0.00041907 31745 2024-05-09 01:09:06,745 INFO [main.py:798]
{rank 0/128} MD step = 197200 step time: 00:00:00.311919 Performance: 30.630 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 01:09:22,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 139.12 8374.8 15248 -6873.5 -6873.5 0.00045717 0.00038097 0.00036193 31757 2024-05-09 01:09:56,997 INFO [main.py:798]
{rank 0/128} MD step = 197300 step time: 00:00:00.369816 Performance: 30.631 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-09 01:10:16,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 139.42 8471.4 15280 -6808.8 -6808.8 0.00032383 0.00043812 0.00043812 31760 2024-05-09 01:10:48,089 INFO [main.py:798]
{rank 0/128} MD step = 197400 step time: 00:00:00.283599 Performance: 30.633 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:10:57,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 139.36 8398.6 15275 -6875.9 -6875.9 0.00041907 0.00051431 0.00064766 31789 2024-05-09 01:11:33,057 INFO [main.py:798]
{rank 0/128} MD step = 197500 step time: 00:00:00.320500 Performance: 30.636 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:11:46,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 139.61 8462.5 15302 -6839.4 -6839.4 0.00054289 0.00047622 0.00053336 31802 2024-05-09 01:12:21,664 INFO [main.py:798]
{rank 0/128} MD step = 197600 step time: 00:00:00.376071 Performance: 30.638 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:12:33,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 138.25 8277.2 15152 -6874.6 -6874.6 0.00015239 0.00045717 0.00049527 31814 2024-05-09 01:13:05,237 INFO [main.py:798]
{rank 0/128} MD step = 197700 step time: 00:00:00.356721 Performance: 30.642 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:13:30,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 139.51 8522.9 15291 -6767.7 -6767.7 0.00030478 0.00053336 0.00060956 31871 2024-05-09 01:14:03,635 INFO [main.py:798]
{rank 0/128} MD step = 197800 step time: 00:00:00.409457 Performance: 30.641 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:14:14,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 140.65 8529.9 15415 -6885 -6885 0.00026668 0.00040002 0.00038097 31834 2024-05-09 01:14:48,337 INFO [main.py:798]
{rank 0/128} MD step = 197900 step time: 00:00:00.344257 Performance: 30.644 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-09 01:15:00,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 140.66 8504.3 15416 -6912.1 -6912.1 0.00053336 0.00037145 0.00057146 31849 2024-05-09 01:15:31,732 INFO [main.py:798]
{rank 0/128} MD step = 198000 step time: 00:00:00.327324 Performance: 30.648 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:15:43,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 139.25 8424.6 15262 -6837.9 -6837.9 0.00026668 0.00032383 0.00068575 31835 2024-05-09 01:16:15,618 INFO [main.py:798]
{rank 0/128} MD step = 198100 step time: 00:00:00.355146 Performance: 30.651 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:16:29,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 137.03 8199.4 15019 -6819.5 -6819.5 0.00034288 0.00022858 0.00038097 31871 2024-05-09 01:17:06,842 INFO [main.py:798]
{rank 0/128} MD step = 198200 step time: 00:00:00.341059 Performance: 30.653 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:17:17,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 141.58 8603.5 15518 -6914 -6914 0.00030478 0.00045717 0.00050479 31894 2024-05-09 01:17:51,599 INFO [main.py:798]
{rank 0/128} MD step = 198300 step time: 00:00:00.335762 Performance: 30.656 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:18:03,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 138.34 8373.7 15162 -6788.6 -6788.6 0.00049527 0.00022382 0.00058575 31913 2024-05-09 01:18:38,800 INFO [main.py:798]
{rank 0/128} MD step = 198400 step time: 00:00:00.335678 Performance: 30.658 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:18:49,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 139.02 8370.3 15236 -6866 -6866 0.00051431 0.00019049 0.00048574 31902 2024-05-09 01:19:22,260 INFO [main.py:798]
{rank 0/128} MD step = 198500 step time: 00:00:00.349512 Performance: 30.662 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-09 01:19:34,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 140.88 8577.7 15441 -6863.3 -6863.3 0.00026668 0.00036193 0.00034288 31921 2024-05-09 01:20:11,464 INFO [main.py:798]
{rank 0/128} MD step = 198600 step time: 00:00:00.347357 Performance: 30.664 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 01:20:26,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 142.12 8726.5 15577 -6850.1 -6850.1 0.00022858 3.8097e-05 0.00030478 31950 2024-05-09 01:21:04,188 INFO [main.py:798]
{rank 0/128} MD step = 198700 step time: 00:00:00.382891 Performance: 30.665 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 01:21:21,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 139.5 8440.8 15290 -6849 -6849 0.00045717 0.00041907 0.00050003 31963 2024-05-09 01:21:56,457 INFO [main.py:798]
{rank 0/128} MD step = 198800 step time: 00:00:00.357092 Performance: 30.666 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 01:22:08,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 140 8558.5 15344 -6785.4 -6785.4 0.00019049 0.00055241 0.00050479 31999 2024-05-09 01:22:40,955 INFO [main.py:798]
{rank 0/128} MD step = 198900 step time: 00:00:00.391330 Performance: 30.669 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-09 01:22:54,393 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 138.91 8394.4 15225 -6830.3 -6830.3 0.00022858 0.00036193 0.00057146 32019 2024-05-09 01:23:29,397 INFO [main.py:798]
{rank 0/128} MD step = 199000 step time: 00:00:00.378000 Performance: 30.671 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 01:23:40,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 139.26 8434 15263 -6828.8 -6828.8 0.00037145 0.00049527 0.00045717 32000 2024-05-09 01:24:14,063 INFO [main.py:798]
{rank 0/128} MD step = 199100 step time: 00:00:00.315060 Performance: 30.675 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 01:24:26,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 139.97 8484 15341 -6857.3 -6857.3 0.00053336 0.00049527 0.00045717 32049 2024-05-09 01:25:03,965 INFO [main.py:798]
{rank 0/128} MD step = 199200 step time: 00:00:00.386398 Performance: 30.676 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 01:25:15,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 140.66 8538.3 15417 -6878.4 -6878.4 0.00015239 0.00045717 0.00053336 32050 2024-05-09 01:25:48,708 INFO [main.py:798]
{rank 0/128} MD step = 199300 step time: 00:00:00.387987 Performance: 30.680 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-09 01:26:00,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 139.49 8511 15288 -6777.2 -6777.2 0.00015239 0.00041431 0.00057146 32070 2024-05-09 01:26:33,391 INFO [main.py:798]
{rank 0/128} MD step = 199400 step time: 00:00:00.332395 Performance: 30.683 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:26:43,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 140.41 8529.8 15389 -6859 -6859 0.00045717 0.00033335 0.00051431 32080 2024-05-09 01:27:19,998 INFO [main.py:798]
{rank 0/128} MD step = 199500 step time: 00:00:00.326164 Performance: 30.685 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:27:34,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 139.72 8465.2 15313 -6847.8 -6847.8 0.00045717 0.00024763 0.00053336 32094 2024-05-09 01:28:06,765 INFO [main.py:798]
{rank 0/128} MD step = 199600 step time: 00:00:00.307111 Performance: 30.688 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:28:19,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 140.97 8633.9 15450 -6816.5 -6816.5 0.00049527 0.00029525 0.00036193 32109 2024-05-09 01:28:54,523 INFO [main.py:798]
{rank 0/128} MD step = 199700 step time: 00:00:00.315370 Performance: 30.690 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:29:07,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 141.73 8782.6 15534 -6751.2 -6751.2 0.00024763 0.00036193 0.00049527 32151 2024-05-09 01:29:42,882 INFO [main.py:798]
{rank 0/128} MD step = 199800 step time: 00:00:00.312244 Performance: 30.693 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:30:07,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 137.75 8264.3 15097 -6833 -6833 0.00046669 0.00047622 0.00055241 32166 2024-05-09 01:30:42,149 INFO [main.py:798]
{rank 0/128} MD step = 199900 step time: 00:00:00.312520 Performance: 30.692 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:30:55,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 140.1 8468.1 15355 -6887.4 -6887.4 0.00045717 0.0003524 0.00049527 32187 2024-05-09 01:31:29,943 INFO [main.py:798]
{rank 0/128} MD step = 200000 step time: 00:00:00.356220 Performance: 30.694 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:31:41,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 140.21 8460 15367 -6907.4 -6907.4 0.00041907 0.00047622 0.00043336 32167 2024-05-09 01:32:13,358 INFO [main.py:798]
{rank 0/128} MD step = 200100 step time: 00:00:00.288030 Performance: 30.698 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-09 01:32:25,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 140.42 8523.5 15390 -6867 -6867 0.00038097 0.00036193 0.00057146 32210 2024-05-09 01:32:57,762 INFO [main.py:798]
{rank 0/128} MD step = 200200 step time: 00:00:00.302011 Performance: 30.701 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 01:33:11,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 139.25 8478.9 15262 -6783.4 -6783.4 0.00030478 0.00024763 0.00034288 32239 2024-05-09 01:33:50,905 INFO [main.py:798]
{rank 0/128} MD step = 200300 step time: 00:00:00.314203 Performance: 30.702 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 01:34:04,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 142.23 8831.4 15589 -6757.1 -6757.1 0.00030478 0.00041907 0.00055241 32238 2024-05-09 01:34:39,720 INFO [main.py:798]
{rank 0/128} MD step = 200400 step time: 00:00:00.321730 Performance: 30.704 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 01:34:51,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 138.57 8389.3 15188 -6798.4 -6798.4 0.00038097 0.00036193 0.00041907 32263 2024-05-09 01:35:28,550 INFO [main.py:798]
{rank 0/128} MD step = 200500 step time: 00:00:00.344082 Performance: 30.706 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 01:35:40,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 140.41 8577.3 15390 -6812.3 -6812.3 0.00028573 0.00025716 0.00053336 32291 2024-05-09 01:36:17,689 INFO [main.py:798]
{rank 0/128} MD step = 200600 step time: 00:00:00.392314 Performance: 30.708 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-09 01:36:30,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 139.31 8431.4 15269 -6837.2 -6837.2 0.00047622 0.00041907 0.00036193 32299 2024-05-09 01:37:04,289 INFO [main.py:798]
{rank 0/128} MD step = 200700 step time: 00:00:00.758310 Performance: 30.710 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 01:37:18,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 140.93 8610 15446 -6835.7 -6835.7 0.00044288 0.00030478 0.00055241 32312 2024-05-09 01:37:59,827 INFO [main.py:798]
{rank 0/128} MD step = 200800 step time: 00:00:00.432143 Performance: 30.710 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 01:38:09,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 141.21 8604.1 15477 -6872.8 -6872.8 0.00041907 0.00030478 0.00043812 32332 2024-05-09 01:38:47,994 INFO [main.py:798]
{rank 0/128} MD step = 200900 step time: 00:00:00.360720 Performance: 30.713 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 01:39:03,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 137.25 8229.7 15043 -6813.3 -6813.3 0.00041907 0.00015239 0.00048574 32372 2024-05-09 01:39:48,508 INFO [main.py:798]
{rank 0/128} MD step = 201000 step time: 00:00:00.359421 Performance: 30.712 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 01:40:00,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 140.52 8500.9 15401 -6899.8 -6899.8 0.00028573 0.00038574 0.00053336 32372 2024-05-09 01:40:37,823 INFO [main.py:798]
{rank 0/128} MD step = 201100 step time: 00:00:00.316755 Performance: 30.713 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-09 01:40:50,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 139.42 8387.9 15281 -6893.3 -6893.3 0.00051431 0.00026668 0.00057146 32380 2024-05-09 01:41:24,627 INFO [main.py:798]
{rank 0/128} MD step = 201200 step time: 00:00:00.327826 Performance: 30.716 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:41:36,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 142.25 8744.4 15591 -6846.5 -6846.5 0.00038097 0.00030478 0.00047622 32424 2024-05-09 01:42:10,296 INFO [main.py:798]
{rank 0/128} MD step = 201300 step time: 00:00:00.382314 Performance: 30.719 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:42:22,361 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 138.64 8321.7 15195 -6873.4 -6873.4 0.00053336 0.00049527 0.00038097 32424 2024-05-09 01:42:56,768 INFO [main.py:798]
{rank 0/128} MD step = 201400 step time: 00:00:00.364396 Performance: 30.722 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:43:10,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 140.99 8559.1 15453 -6893.6 -6893.6 0.00030478 0.00045717 0.00057146 32419 2024-05-09 01:43:46,620 INFO [main.py:798]
{rank 0/128} MD step = 201500 step time: 00:00:00.371303 Performance: 30.723 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:43:59,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 138.68 8296.2 15200 -6903.4 -6903.4 0.00053336 0.00040002 0.00043812 32446 2024-05-09 01:44:30,315 INFO [main.py:798]
{rank 0/128} MD step = 201600 step time: 00:00:00.370283 Performance: 30.727 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:44:49,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 140.2 8486.4 15366 -6880.1 -6880.1 0.00028097 0.00045717 0.00045717 32458 2024-05-09 01:45:19,807 INFO [main.py:798]
{rank 0/128} MD step = 201700 step time: 00:00:00.286293 Performance: 30.728 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:45:41,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 138.7 8381.5 15202 -6820.2 -6820.2 0.00040002 0.00034288 0.00049527 32492 2024-05-09 01:46:18,589 INFO [main.py:798]
{rank 0/128} MD step = 201800 step time: 00:00:00.348682 Performance: 30.728 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:46:30,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 140.72 8654.3 15423 -6768.7 -6768.7 0.00026668 0.00024763 0.00053336 32491 2024-05-09 01:47:05,418 INFO [main.py:798]
{rank 0/128} MD step = 201900 step time: 00:00:00.318837 Performance: 30.730 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:47:20,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 140.14 8489.8 15360 -6869.9 -6869.9 0.00030478 0.0003143 0.00062861 32506 2024-05-09 01:47:56,443 INFO [main.py:798]
{rank 0/128} MD step = 202000 step time: 00:00:00.285015 Performance: 30.732 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-09 01:48:05,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 142.12 8691.9 15577 -6884.9 -6884.9 0.00034288 0.00049527 0.00026668 32506 2024-05-09 01:48:46,230 INFO [main.py:798]
{rank 0/128} MD step = 202100 step time: 00:00:00.340090 Performance: 30.733 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:48:57,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 138.3 8284.9 15158 -6872.8 -6872.8 0.00038097 0.00034288 0.00041907 32548 2024-05-09 01:49:33,591 INFO [main.py:798]
{rank 0/128} MD step = 202200 step time: 00:00:00.416284 Performance: 30.736 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:49:45,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 141.11 8635.6 15466 -6830.5 -6830.5 0.00023811 0.00049527 0.00043812 32569 2024-05-09 01:50:15,692 INFO [main.py:798]
{rank 0/128} MD step = 202300 step time: 00:00:00.534839 Performance: 30.740 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:50:27,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 141.34 8545.1 15491 -6946.1 -6946.1 0.00011429 0.00051431 0.0004286 32576 2024-05-09 01:51:03,304 INFO [main.py:798]
{rank 0/128} MD step = 202400 step time: 00:00:00.334634 Performance: 30.742 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:51:13,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 142.34 8788.2 15601 -6812.9 -6812.9 0.00032383 0.00034288 0.00053336 32573 2024-05-09 01:51:49,881 INFO [main.py:798]
{rank 0/128} MD step = 202500 step time: 00:00:00.283531 Performance: 30.745 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:52:00,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 139.64 8420.7 15304 -6883.6 -6883.6 0.00045717 0.00046669 0.00051431 32607 2024-05-09 01:52:39,260 INFO [main.py:798]
{rank 0/128} MD step = 202600 step time: 00:00:00.388032 Performance: 30.746 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:52:52,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 140.17 8565 15363 -6797.7 -6797.7 0.00049527 0.00045717 0.00040478 32617 2024-05-09 01:53:25,777 INFO [main.py:798]
{rank 0/128} MD step = 202700 step time: 00:00:00.327775 Performance: 30.749 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-09 01:53:36,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 139.18 8372 15254 -6882.4 -6882.4 0.00026668 0.00041907 0.00051431 32626 2024-05-09 01:54:09,257 INFO [main.py:798]
{rank 0/128} MD step = 202800 step time: 00:00:00.307062 Performance: 30.753 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:54:18,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 139.61 8522.9 15301 -6778 -6778 0.00058099 0.00032383 0.00064766 32651 2024-05-09 01:54:52,225 INFO [main.py:798]
{rank 0/128} MD step = 202900 step time: 00:00:00.368305 Performance: 30.756 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:55:04,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 140.48 8494 15397 -6903.3 -6903.3 0.00030478 0.00053336 0.00041907 32650 2024-05-09 01:55:43,997 INFO [main.py:798]
{rank 0/128} MD step = 203000 step time: 00:00:00.401208 Performance: 30.757 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:55:57,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 139.69 8439 15310 -6870.9 -6870.9 0.00049527 0.00028573 0.00054289 32686 2024-05-09 01:56:27,437 INFO [main.py:798]
{rank 0/128} MD step = 203100 step time: 00:00:00.335110 Performance: 30.761 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:56:40,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 141.08 8658.7 15462 -6803.7 -6803.7 0.00032383 0.0003524 0.00053336 32705 2024-05-09 01:57:10,783 INFO [main.py:798]
{rank 0/128} MD step = 203200 step time: 00:00:00.266168 Performance: 30.764 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:57:25,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 140.15 8460.4 15360 -6899.8 -6899.8 0.00026668 0.00049527 0.00049527 32699 2024-05-09 01:57:59,293 INFO [main.py:798]
{rank 0/128} MD step = 203300 step time: 00:00:00.368918 Performance: 30.766 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-09 01:58:11,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 139.35 8397.5 15273 -6875.9 -6875.9 0.00032383 0.00030478 0.00046669 32718 2024-05-09 01:58:41,541 INFO [main.py:798]
{rank 0/128} MD step = 203400 step time: 00:00:00.274660 Performance: 30.770 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 01:58:52,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 139.23 8430.3 15260 -6829.8 -6829.8 0.00047622 0.00052384 0.00043812 32752 2024-05-09 01:59:33,119 INFO [main.py:798]
{rank 0/128} MD step = 203500 step time: 00:00:00.278613 Performance: 30.771 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 01:59:45,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 140.26 8502.2 15373 -6870.9 -6870.9 0.00028573 0.00041907 0.00059051 32758 2024-05-09 02:00:21,315 INFO [main.py:798]
{rank 0/128} MD step = 203600 step time: 00:00:00.297882 Performance: 30.773 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 02:00:36,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 140.64 8542.2 15415 -6872.4 -6872.4 0.00034288 0.00051431 0.00055241 32781 2024-05-09 02:01:11,412 INFO [main.py:798]
{rank 0/128} MD step = 203700 step time: 00:00:00.268262 Performance: 30.775 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 02:01:23,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 138.86 8416.5 15219 -6802.9 -6802.9 0.00049527 0.00022858 0.00043812 32788 2024-05-09 02:02:00,779 INFO [main.py:798]
{rank 0/128} MD step = 203800 step time: 00:00:00.298214 Performance: 30.777 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 02:02:11,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 139.43 8475.9 15281 -6805.4 -6805.4 0.00038097 0.00026668 0.00053336 32803 2024-05-09 02:02:40,463 INFO [main.py:798]
{rank 0/128} MD step = 203900 step time: 00:00:00.273494 Performance: 30.781 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 02:02:57,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 140.88 8658.1 15440 -6782.4 -6782.4 0.00017144 0.00049527 0.00059051 32829 2024-05-09 02:03:34,330 INFO [main.py:798]
{rank 0/128} MD step = 204000 step time: 00:00:00.310125 Performance: 30.782 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-09 02:03:47,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 139.22 8443.8 15259 -6815.4 -6815.4 0.00032383 0.00047622 0.00032383 32868 2024-05-09 02:04:21,229 INFO [main.py:798]
{rank 0/128} MD step = 204100 step time: 00:00:00.333815 Performance: 30.784 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-09 02:04:36,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 140.33 8553.2 15381 -6827.7 -6827.7 0.00041907 0.00034288 0.00050479 32843 2024-05-09 02:05:14,732 INFO [main.py:798]
{rank 0/128} MD step = 204200 step time: 00:00:00.319511 Performance: 30.785 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-09 02:05:25,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 140.01 8478.7 15346 -6867 -6867 0.00028573 0.00045717 0.00043812 32881 2024-05-09 02:06:02,465 INFO [main.py:798]
{rank 0/128} MD step = 204300 step time: 00:00:00.287124 Performance: 30.787 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-09 02:06:17,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 140.65 8602.3 15415 -6813.1 -6813.1 0.00036193 0.00034288 0.00049527 32894 2024-05-09 02:06:50,951 INFO [main.py:798]
{rank 0/128} MD step = 204400 step time: 00:00:00.306292 Performance: 30.789 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 02:07:03,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 137.45 8171.3 15064 -6893.1 -6893.1 0.00038097 0.00013334 0.0004286 32909 2024-05-09 02:07:37,936 INFO [main.py:798]
{rank 0/128} MD step = 204500 step time: 00:00:00.393686 Performance: 30.792 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 02:07:52,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 139.37 8335 15275 -6939.7 -6939.7 0.00045717 0.00053336 0.00045717 32912 2024-05-09 02:08:24,311 INFO [main.py:798]
{rank 0/128} MD step = 204600 step time: 00:00:00.350143 Performance: 30.794 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 02:08:36,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 141.37 8628 15495 -6866.6 -6866.6 0.00030478 0.00052384 0.00036193 32946 2024-05-09 02:09:13,676 INFO [main.py:798]
{rank 0/128} MD step = 204700 step time: 00:00:00.408923 Performance: 30.796 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 02:09:25,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 140.29 8593.4 15376 -6782.2 -6782.2 0.00026668 0.00042383 0.00030478 32974 2024-05-09 02:09:57,049 INFO [main.py:798]
{rank 0/128} MD step = 204800 step time: 00:00:00.355884 Performance: 30.800 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-09 02:10:09,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 140.08 8523.7 15353 -6829.3 -6829.3 0.00055241 0.00051431 0.00049527 32971 2024-05-09 02:10:44,644 INFO [main.py:798]
{rank 0/128} MD step = 204900 step time: 00:00:00.346559 Performance: 30.802 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:10:56,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 142 8829 15564 -6734.7 -6734.7 0.00041907 0.00038097 0.00047622 33007 2024-05-09 02:11:33,244 INFO [main.py:798]
{rank 0/128} MD step = 205000 step time: 00:00:00.400871 Performance: 30.804 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:11:44,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 140.08 8511.2 15353 -6841.4 -6841.4 0.00022858 0.00032383 0.00049527 33019 2024-05-09 02:12:18,549 INFO [main.py:798]
{rank 0/128} MD step = 205100 step time: 00:00:00.311152 Performance: 30.807 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:12:29,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 137.92 8224.7 15116 -6891.8 -6891.8 0.00025716 0.00053336 0.00041907 32986 2024-05-09 02:13:02,314 INFO [main.py:798]
{rank 0/128} MD step = 205200 step time: 00:00:00.265059 Performance: 30.810 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:13:09,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 139.02 8316.9 15237 -6920.4 -6920.4 0.0003143 0.00036193 0.00057146 33020 2024-05-09 02:13:48,309 INFO [main.py:798]
{rank 0/128} MD step = 205300 step time: 00:00:00.297419 Performance: 30.813 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:14:00,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 140.42 8530.5 15391 -6860.3 -6860.3 0.00024763 0.00047622 0.00045717 33058 2024-05-09 02:14:34,640 INFO [main.py:798]
{rank 0/128} MD step = 205400 step time: 00:00:00.275021 Performance: 30.815 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:14:45,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 140.19 8572.5 15365 -6792.8 -6792.8 0.00045241 0.00038097 0.00049527 33080 2024-05-09 02:15:20,720 INFO [main.py:798]
{rank 0/128} MD step = 205500 step time: 00:00:00.308072 Performance: 30.818 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-09 02:15:32,619 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 138.98 8358.2 15233 -6874.5 -6874.5 0.00038097 0.00041907 0.00053336 33100 2024-05-09 02:16:06,382 INFO [main.py:798]
{rank 0/128} MD step = 205600 step time: 00:00:00.342886 Performance: 30.821 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 02:16:17,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 139.38 8457.6 15277 -6818.9 -6818.9 0.00022858 0.00060956 0.00038097 33135 2024-05-09 02:16:51,720 INFO [main.py:798]
{rank 0/128} MD step = 205700 step time: 00:00:00.397949 Performance: 30.824 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 02:17:04,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 138.53 8372.5 15183 -6810.3 -6810.3 0.00038097 0.00041907 0.00051431 33166 2024-05-09 02:17:39,558 INFO [main.py:798]
{rank 0/128} MD step = 205800 step time: 00:00:00.341776 Performance: 30.826 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 02:17:50,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 139.27 8375.2 15264 -6889.2 -6889.2 0.00036193 0.00030478 0.00063813 33153 2024-05-09 02:18:25,402 INFO [main.py:798]
{rank 0/128} MD step = 205900 step time: 00:00:00.379785 Performance: 30.829 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 02:18:49,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 138.04 8355.1 15129 -6773.8 -6773.8 0.00047622 0.00019049 0.00038097 33185 2024-05-09 02:19:25,621 INFO [main.py:798]
{rank 0/128} MD step = 206000 step time: 00:00:00.370940 Performance: 30.828 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-09 02:19:37,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 140.21 8521.3 15367 -6845.9 -6845.9 0.00032383 0.00030478 0.00053336 33174 2024-05-09 02:20:11,991 INFO [main.py:798]
{rank 0/128} MD step = 206100 step time: 00:00:00.305700 Performance: 30.830 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 02:20:23,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 139.81 8457 15323 -6866.1 -6866.1 0.00028097 0.00055241 0.00049527 33212 2024-05-09 02:21:02,809 INFO [main.py:798]
{rank 0/128} MD step = 206200 step time: 00:00:00.328244 Performance: 30.832 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 02:21:14,217 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 138.41 8417.3 15170 -6752.3 -6752.3 0.00036193 0.00048574 0.00053336 33246 2024-05-09 02:21:51,152 INFO [main.py:798]
{rank 0/128} MD step = 206300 step time: 00:00:00.390810 Performance: 30.834 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-09 02:22:01,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 138.78 8291.9 15211 -6919.1 -6919.1 9.5243e-05 0.00036193 0.00062384 33235 2024-05-09 02:22:35,928 INFO [main.py:798]
{rank 0/128} MD step = 206400 step time: 00:00:00.394829 Performance: 30.837 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:22:48,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 138.43 8335.7 15172 -6836.7 -6836.7 0.00038097 0.00044764 0.00053336 33273 2024-05-09 02:23:23,722 INFO [main.py:798]
{rank 0/128} MD step = 206500 step time: 00:00:00.369944 Performance: 30.839 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:23:37,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 139.95 8525.4 15339 -6813.4 -6813.4 0.00026668 0.00047622 0.00045241 33276 2024-05-09 02:24:08,846 INFO [main.py:798]
{rank 0/128} MD step = 206600 step time: 00:00:00.340671 Performance: 30.842 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:24:20,400 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 140.04 8501.7 15349 -6847.4 -6847.4 0.00059051 0.00030478 0.00057146 33295 2024-05-09 02:24:52,865 INFO [main.py:798]
{rank 0/128} MD step = 206700 step time: 00:00:00.342791 Performance: 30.845 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:25:04,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 139.67 8499.4 15309 -6809.1 -6809.1 0.00026668 0.00034288 0.00053336 33322 2024-05-09 02:25:40,260 INFO [main.py:798]
{rank 0/128} MD step = 206800 step time: 00:00:00.403315 Performance: 30.847 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:25:51,324 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 139.17 8357.1 15253 -6896.2 -6896.2 0.00028573 0.00049527 0.00047622 33329 2024-05-09 02:26:24,861 INFO [main.py:798]
{rank 0/128} MD step = 206900 step time: 00:00:00.353269 Performance: 30.850 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:26:36,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 140.98 8606.1 15451 -6844.9 -6844.9 0.00054289 0.00038097 0.00043812 33331 2024-05-09 02:27:10,967 INFO [main.py:798]
{rank 0/128} MD step = 207000 step time: 00:00:00.354201 Performance: 30.853 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-09 02:27:22,375 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 140.8 8574.8 15432 -6857.5 -6857.5 0.00026668 0.00060956 0.00055241 33363 2024-05-09 02:27:55,248 INFO [main.py:798]
{rank 0/128} MD step = 207100 step time: 00:00:00.409602 Performance: 30.856 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:28:08,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 136.45 8168.2 14956 -6787.4 -6787.4 0.00038097 0.00028573 0.00038097 33366 2024-05-09 02:28:41,919 INFO [main.py:798]
{rank 0/128} MD step = 207200 step time: 00:00:00.310294 Performance: 30.858 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:28:54,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 137.8 8219.4 15103 -6883.9 -6883.9 0.00047622 0.00026668 0.00044764 33363 2024-05-09 02:29:29,030 INFO [main.py:798]
{rank 0/128} MD step = 207300 step time: 00:00:00.358798 Performance: 30.861 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:30:03,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 140.8 8617.9 15432 -6814.5 -6814.5 0.00041907 0.00053336 0.00045717 33396 2024-05-09 02:30:38,089 INFO [main.py:798]
{rank 0/128} MD step = 207400 step time: 00:00:00.373722 Performance: 30.857 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:30:50,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 139.36 8413 15274 -6861.1 -6861.1 0.00032383 0.00043812 0.00043812 33401 2024-05-09 02:31:26,206 INFO [main.py:798]
{rank 0/128} MD step = 207500 step time: 00:00:00.403068 Performance: 30.859 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:31:40,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 138.41 8322.9 15170 -6847.2 -6847.2 0.00038097 0.00049527 0.00038097 33435 2024-05-09 02:32:11,141 INFO [main.py:798]
{rank 0/128} MD step = 207600 step time: 00:00:00.354379 Performance: 30.862 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:32:23,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 140.02 8485.9 15346 -6860.3 -6860.3 0.00038574 0.00034288 0.00038097 33415 2024-05-09 02:32:57,051 INFO [main.py:798]
{rank 0/128} MD step = 207700 step time: 00:00:00.415669 Performance: 30.865 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-09 02:33:10,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 140.62 8635.7 15412 -6776.5 -6776.5 0.00034288 0.00034288 0.00061908 33451 2024-05-09 02:33:40,836 INFO [main.py:798]
{rank 0/128} MD step = 207800 step time: 00:00:00.334014 Performance: 30.868 ns/day 0.777 hours/ns 1.786 steps/s 2024-05-09 02:33:53,796 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 140.38 8534 15386 -6851.8 -6851.8 0.00045717 0.00049527 0.00038097 33495 2024-05-09 02:34:26,489 INFO [main.py:798]
{rank 0/128} MD step = 207900 step time: 00:00:00.306077 Performance: 30.871 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:34:40,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 139.44 8457.8 15283 -6824.9 -6824.9 3.8097e-05 0.00026668 0.00057146 33489 2024-05-09 02:35:14,255 INFO [main.py:798]
{rank 0/128} MD step = 208000 step time: 00:00:00.323749 Performance: 30.873 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:35:24,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 140.81 8588.3 15433 -6845.2 -6845.2 0.00025716 0.00032383 0.00041907 33518 2024-05-09 02:35:59,000 INFO [main.py:798]
{rank 0/128} MD step = 208100 step time: 00:00:00.347250 Performance: 30.876 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:36:10,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 140.13 8446.3 15358 -6912.2 -6912.2 0.00034288 0.00045717 0.0007048 33514 2024-05-09 02:36:46,340 INFO [main.py:798]
{rank 0/128} MD step = 208200 step time: 00:00:00.333291 Performance: 30.878 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:36:58,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 139.9 8474.6 15333 -6858.2 -6858.2 0.00034288 0.00045717 0.00036193 33542 2024-05-09 02:37:28,922 INFO [main.py:798]
{rank 0/128} MD step = 208300 step time: 00:00:00.306928 Performance: 30.882 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:37:44,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 139.55 8475.8 15295 -6819.4 -6819.4 0.00022858 0.00047622 0.00030478 33576 2024-05-09 02:38:23,012 INFO [main.py:798]
{rank 0/128} MD step = 208400 step time: 00:00:00.352018 Performance: 30.883 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:38:34,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 141.19 8550.6 15475 -6924.4 -6924.4 0.00015239 0.00053336 0.00036193 33573 2024-05-09 02:39:07,465 INFO [main.py:798]
{rank 0/128} MD step = 208500 step time: 00:00:00.327010 Performance: 30.886 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:39:20,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 139.33 8468 15271 -6802.9 -6802.9 0.00030478 0.00023811 0.00045717 33579 2024-05-09 02:39:58,383 INFO [main.py:798]
{rank 0/128} MD step = 208600 step time: 00:00:00.334468 Performance: 30.887 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-09 02:40:08,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 138.86 8449.8 15220 -6769.9 -6769.9 0.00034288 0.00030478 0.00040002 33621 2024-05-09 02:40:44,524 INFO [main.py:798]
{rank 0/128} MD step = 208700 step time: 00:00:00.381816 Performance: 30.889 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:40:55,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 139.1 8392.8 15245 -6852.3 -6852.3 0.00030478 0.00053336 0.00045717 33623 2024-05-09 02:41:30,711 INFO [main.py:798]
{rank 0/128} MD step = 208800 step time: 00:00:00.341347 Performance: 30.892 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:41:43,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 138.62 8399.1 15193 -6794.3 -6794.3 0.00040002 0.0003524 0.00043812 33638 2024-05-09 02:42:19,077 INFO [main.py:798]
{rank 0/128} MD step = 208900 step time: 00:00:00.299192 Performance: 30.894 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:42:30,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 139.45 8484.1 15284 -6800.2 -6800.2 0.00054289 0.00041907 0.00064766 33663 2024-05-09 02:43:06,050 INFO [main.py:798]
{rank 0/128} MD step = 209000 step time: 00:00:00.300698 Performance: 30.896 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:43:22,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 137.57 8288.7 15078 -6789 -6789 0.0003905 0.00057146 0.00049527 33683 2024-05-09 02:43:54,012 INFO [main.py:798]
{rank 0/128} MD step = 209100 step time: 00:00:00.296275 Performance: 30.899 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:44:05,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 139.32 8412.1 15270 -6857.8 -6857.8 0.00043812 0.00034288 0.00053336 33692 2024-05-09 02:44:38,782 INFO [main.py:798]
{rank 0/128} MD step = 209200 step time: 00:00:00.351721 Performance: 30.901 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:44:46,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 138.26 8299.2 15153 -6853.9 -6853.9 0.00030478 0.00038097 0.00057146 33710 2024-05-09 02:45:26,807 INFO [main.py:798]
{rank 0/128} MD step = 209300 step time: 00:00:00.312961 Performance: 30.904 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-09 02:45:37,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 141.47 8657.3 15505 -6847.8 -6847.8 0.00015239 0.00034288 0.00060956 33716 2024-05-09 02:46:13,083 INFO [main.py:798]
{rank 0/128} MD step = 209400 step time: 00:00:00.393862 Performance: 30.906 ns/day 0.777 hours/ns 1.789 steps/s 2024-05-09 02:46:27,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 139.9 8497.1 15333 -6835.8 -6835.8 0.00050479 0.00034288 0.00022858 33723 2024-05-09 02:47:02,112 INFO [main.py:798]
{rank 0/128} MD step = 209500 step time: 00:00:00.361916 Performance: 30.908 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:47:14,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 140.25 8497 15372 -6874.5 -6874.5 0.00046669 0.00047622 0.00053336 33753 2024-05-09 02:47:46,893 INFO [main.py:798]
{rank 0/128} MD step = 209600 step time: 00:00:00.338465 Performance: 30.911 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:47:57,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 140.96 8618.6 15449 -6830.4 -6830.4 0.00049527 0.00034288 0.00034288 33785 2024-05-09 02:48:30,162 INFO [main.py:798]
{rank 0/128} MD step = 209700 step time: 00:00:00.329565 Performance: 30.914 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:48:41,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 139.53 8416.9 15293 -6876.2 -6876.2 0.00022858 0.00049527 0.00060956 33774 2024-05-09 02:49:16,693 INFO [main.py:798]
{rank 0/128} MD step = 209800 step time: 00:00:00.337211 Performance: 30.917 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:49:27,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 141.33 8687.2 15490 -6802.8 -6802.8 0.00041907 0.00026668 0.00053336 33828 2024-05-09 02:50:04,282 INFO [main.py:798]
{rank 0/128} MD step = 209900 step time: 00:00:00.366557 Performance: 30.919 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:50:15,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 140.1 8607.5 15355 -6747.6 -6747.6 0.00026668 0.00043812 0.00060956 33855 2024-05-09 02:50:50,157 INFO [main.py:798]
{rank 0/128} MD step = 210000 step time: 00:00:00.350864 Performance: 30.921 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-09 02:51:02,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 139.41 8420.8 15279 -6858.5 -6858.5 0.00045717 0.00034288 0.00045717 33849 2024-05-09 02:51:40,137 INFO [main.py:798]
{rank 0/128} MD step = 210100 step time: 00:00:00.325506 Performance: 30.923 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:51:51,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 142.15 8780.1 15580 -6800 -6800 0.00040002 0.00049527 0.00047622 33901 2024-05-09 02:52:21,425 INFO [main.py:798]
{rank 0/128} MD step = 210200 step time: 00:00:00.314123 Performance: 30.927 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:52:31,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 140.24 8596 15371 -6774.6 -6774.6 0.00036193 0.00043812 0.00046669 33886 2024-05-09 02:53:05,145 INFO [main.py:798]
{rank 0/128} MD step = 210300 step time: 00:00:00.329806 Performance: 30.930 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:53:15,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 137.71 8163.6 15093 -6929.2 -6929.2 0.00041907 0.00030478 0.00053336 33885 2024-05-09 02:53:46,424 INFO [main.py:798]
{rank 0/128} MD step = 210400 step time: 00:00:00.310897 Performance: 30.934 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:53:57,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 139.77 8421.4 15319 -6897.4 -6897.4 0.00027621 0.00028573 0.00057146 33932 2024-05-09 02:54:29,886 INFO [main.py:798]
{rank 0/128} MD step = 210500 step time: 00:00:00.294973 Performance: 30.937 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:54:41,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 140.43 8499.5 15391 -6891.4 -6891.4 0.00059051 0.00034288 0.00030478 33928 2024-05-09 02:55:16,011 INFO [main.py:798]
{rank 0/128} MD step = 210600 step time: 00:00:00.381601 Performance: 30.940 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-09 02:55:27,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 140.35 8600.5 15382 -6781.7 -6781.7 0.00036193 0.00052384 0.00051431 33969 2024-05-09 02:56:01,649 INFO [main.py:798]
{rank 0/128} MD step = 210700 step time: 00:00:00.336812 Performance: 30.942 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 02:56:16,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 140.46 8596.4 15395 -6798.4 -6798.4 0.00032383 0.00041907 0.00049527 33956 2024-05-09 02:56:50,342 INFO [main.py:798]
{rank 0/128} MD step = 210800 step time: 00:00:00.343919 Performance: 30.944 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 02:57:00,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 140.7 8614.7 15421 -6806.4 -6806.4 0.00017144 0.00051431 0.00045717 33976 2024-05-09 02:57:36,607 INFO [main.py:798]
{rank 0/128} MD step = 210900 step time: 00:00:00.359108 Performance: 30.947 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-09 02:57:53,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 139.67 8467.5 15308 -6840.9 -6840.9 0.00051908 0.00029525 0.00045717 34016 2024-05-09 02:58:24,187 INFO [main.py:798]
{rank 0/128} MD step = 211000 step time: 00:00:00.360425 Performance: 30.949 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 02:58:37,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 139.11 8347.3 15246 -6898.8 -6898.8 0.00053336 0.00053336 0.00038097 33985 2024-05-09 02:59:09,650 INFO [main.py:798]
{rank 0/128} MD step = 211100 step time: 00:00:00.402506 Performance: 30.952 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 02:59:20,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 140.49 8517 15398 -6880.8 -6880.8 0.00047622 0.00038097 0.00038097 34002 2024-05-09 02:59:55,005 INFO [main.py:798]
{rank 0/128} MD step = 211200 step time: 00:00:00.364805 Performance: 30.954 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 03:00:09,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 141.66 8676.2 15526 -6849.6 -6849.6 0.00044764 0.00047622 0.00045717 34033 2024-05-09 03:00:42,982 INFO [main.py:798]
{rank 0/128} MD step = 211300 step time: 00:00:00.326185 Performance: 30.957 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-09 03:00:54,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 139.47 8395.9 15286 -6890.3 -6890.3 0.00038097 0.00043812 0.00060956 34027 2024-05-09 03:01:26,567 INFO [main.py:798]
{rank 0/128} MD step = 211400 step time: 00:00:00.362135 Performance: 30.960 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:01:39,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 141.43 8553.5 15501 -6947.2 -6947.2 0.00034288 0.00057146 0.00053336 34051 2024-05-09 03:02:11,586 INFO [main.py:798]
{rank 0/128} MD step = 211500 step time: 00:00:00.318251 Performance: 30.963 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:02:26,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 141.68 8725 15528 -6803.4 -6803.4 0.00045717 0.00053336 0.00038097 34075 2024-05-09 03:02:58,585 INFO [main.py:798]
{rank 0/128} MD step = 211600 step time: 00:00:00.350695 Performance: 30.965 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:03:10,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 139.33 8398.2 15270 -6872.2 -6872.2 0.00057146 0.00024763 0.00038097 34084 2024-05-09 03:03:46,183 INFO [main.py:798]
{rank 0/128} MD step = 211700 step time: 00:00:00.348065 Performance: 30.967 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:03:59,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 140.28 8553.5 15375 -6821.8 -6821.8 0.00032859 0.00013334 0.00036193 34097 2024-05-09 03:04:31,752 INFO [main.py:798]
{rank 0/128} MD step = 211800 step time: 00:00:00.296445 Performance: 30.970 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:04:45,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 138.91 8302.3 15224 -6922.2 -6922.2 0.00022858 0.00049527 0.00045717 34076 2024-05-09 03:05:22,360 INFO [main.py:798]
{rank 0/128} MD step = 211900 step time: 00:00:00.319657 Performance: 30.971 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:05:35,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 139.2 8513.6 15257 -6743.2 -6743.2 0.00041907 0.00038097 0.00060956 34136 2024-05-09 03:06:08,851 INFO [main.py:798]
{rank 0/128} MD step = 212000 step time: 00:00:00.319708 Performance: 30.974 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-09 03:06:19,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 139.41 8450.3 15280 -6829.5 -6829.5 0.00028573 0.00015239 0.00045717 34133 2024-05-09 03:06:56,660 INFO [main.py:798]
{rank 0/128} MD step = 212100 step time: 00:00:00.305080 Performance: 30.976 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:07:11,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 137.79 8364.9 15102 -6737.1 -6737.1 0.00047622 0.00020954 0.00041907 34153 2024-05-09 03:07:43,861 INFO [main.py:798]
{rank 0/128} MD step = 212200 step time: 00:00:00.387657 Performance: 30.978 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:08:03,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 140.05 8641.8 15350 -6708 -6708 0.00047622 0.00049527 0.00034288 34175 2024-05-09 03:08:35,113 INFO [main.py:798]
{rank 0/128} MD step = 212300 step time: 00:00:00.441195 Performance: 30.979 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:08:48,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 138.88 8396.1 15221 -6825.2 -6825.2 0.00041907 0.00057146 0.00045717 34184 2024-05-09 03:09:18,553 INFO [main.py:798]
{rank 0/128} MD step = 212400 step time: 00:00:00.300515 Performance: 30.982 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:09:28,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 140.55 8549.1 15405 -6855.4 -6855.4 0.00036193 0.00028573 0.00036193 34209 2024-05-09 03:10:18,123 INFO [main.py:798]
{rank 0/128} MD step = 212500 step time: 00:00:00.397416 Performance: 30.981 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:10:32,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 139.74 8502.6 15316 -6813.4 -6813.4 0.00038097 0.00034288 0.00034288 34256 2024-05-09 03:11:08,213 INFO [main.py:798]
{rank 0/128} MD step = 212600 step time: 00:00:00.372015 Performance: 30.983 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:11:20,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 138.88 8380.9 15222 -6841 -6841 0.00053336 0.00049527 0.00026668 34229 2024-05-09 03:11:54,832 INFO [main.py:798]
{rank 0/128} MD step = 212700 step time: 00:00:00.444222 Performance: 30.985 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-09 03:12:06,823 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 140.62 8549.2 15413 -6863.4 -6863.4 0.00026668 0.00030478 0.00060956 34243 2024-05-09 03:12:38,746 INFO [main.py:798]
{rank 0/128} MD step = 212800 step time: 00:00:00.342009 Performance: 30.988 ns/day 0.774 hours/ns 1.793 steps/s 2024-05-09 03:12:50,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 143.21 8855.5 15696 -6840.9 -6840.9 0.00026668 0.00027621 0.00041907 34268 2024-05-09 03:13:20,544 INFO [main.py:798]
{rank 0/128} MD step = 212900 step time: 00:00:00.268713 Performance: 30.992 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:13:32,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 141.83 8668.9 15545 -6875.7 -6875.7 0.00041907 0.00043812 0.00057146 34275 2024-05-09 03:14:07,547 INFO [main.py:798]
{rank 0/128} MD step = 213000 step time: 00:00:00.331941 Performance: 30.994 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:14:18,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 139.18 8501.1 15254 -6753.2 -6753.2 0.0003524 0.0004286 0.00053336 34286 2024-05-09 03:14:54,168 INFO [main.py:798]
{rank 0/128} MD step = 213100 step time: 00:00:00.329081 Performance: 30.997 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:15:06,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 137.6 8324.9 15081 -6756 -6756 0.00015239 0.00060956 0.00053336 34322 2024-05-09 03:15:40,160 INFO [main.py:798]
{rank 0/128} MD step = 213200 step time: 00:00:00.387111 Performance: 30.999 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:15:52,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 137.26 8236.4 15044 -6807.8 -6807.8 0.00049527 0.00045717 0.00045717 34315 2024-05-09 03:16:25,882 INFO [main.py:798]
{rank 0/128} MD step = 213300 step time: 00:00:00.285930 Performance: 31.002 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:16:41,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 139.62 8485.8 15303 -6817.1 -6817.1 0.00046669 0.00030478 0.00034288 34367 2024-05-09 03:17:22,652 INFO [main.py:798]
{rank 0/128} MD step = 213400 step time: 00:00:00.303685 Performance: 31.001 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:17:37,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 139.83 8460.7 15325 -6864.3 -6864.3 0.00030478 0.00038097 0.00053336 34392 2024-05-09 03:18:08,241 INFO [main.py:798]
{rank 0/128} MD step = 213500 step time: 00:00:00.279167 Performance: 31.004 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:18:21,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 139.16 8354.1 15253 -6898.5 -6898.5 0.00053336 0.00040002 0.00060956 34376 2024-05-09 03:18:54,678 INFO [main.py:798]
{rank 0/128} MD step = 213600 step time: 00:00:00.392620 Performance: 31.007 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:19:05,830 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 136.94 8151.2 15009 -6858 -6858 0.00024763 0.00024763 0.00053336 34387 2024-05-09 03:19:41,265 INFO [main.py:798]
{rank 0/128} MD step = 213700 step time: 00:00:00.309639 Performance: 31.009 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-09 03:19:52,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 140.45 8571.6 15394 -6822.2 -6822.2 0.00049527 0.00047622 0.00047622 34429 2024-05-09 03:20:28,751 INFO [main.py:798]
{rank 0/128} MD step = 213800 step time: 00:00:00.293060 Performance: 31.011 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:20:38,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 139.03 8353.9 15238 -6884.2 -6884.2 0.00030478 0.00032383 0.00053336 34419 2024-05-09 03:21:20,409 INFO [main.py:798]
{rank 0/128} MD step = 213900 step time: 00:00:00.303321 Performance: 31.012 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:21:33,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 140.78 8625.6 15430 -6804.4 -6804.4 0.00053336 0.00030478 0.00046669 34419 2024-05-09 03:22:05,116 INFO [main.py:798]
{rank 0/128} MD step = 214000 step time: 00:00:00.275278 Performance: 31.015 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:22:15,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 139.83 8504.3 15325 -6820.9 -6820.9 0.00038097 0.00043812 0.00049527 34447 2024-05-09 03:22:53,581 INFO [main.py:798]
{rank 0/128} MD step = 214100 step time: 00:00:00.350088 Performance: 31.017 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:23:05,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 141.85 8678.1 15547 -6868.4 -6868.4 0.00060956 0.00053336 0.00044764 34488 2024-05-09 03:23:41,629 INFO [main.py:798]
{rank 0/128} MD step = 214200 step time: 00:00:00.403811 Performance: 31.019 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:23:52,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 138.21 8391.4 15148 -6757 -6757 0.00043812 0.00036193 0.00038097 34498 2024-05-09 03:24:28,320 INFO [main.py:798]
{rank 0/128} MD step = 214300 step time: 00:00:00.371041 Performance: 31.021 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:24:39,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 139.43 8431.4 15282 -6850.7 -6850.7 0.00036193 0.00032383 0.00041907 34510 2024-05-09 03:25:17,220 INFO [main.py:798]
{rank 0/128} MD step = 214400 step time: 00:00:00.367751 Performance: 31.023 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-09 03:25:28,373 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 138.18 8286.9 15145 -6858 -6858 0.00030478 0.0004286 0.00057146 34518 2024-05-09 03:25:59,598 INFO [main.py:798]
{rank 0/128} MD step = 214500 step time: 00:00:00.299850 Performance: 31.026 ns/day 0.774 hours/ns 1.796 steps/s 2024-05-09 03:26:12,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 138.98 8375.4 15232 -6856.7 -6856.7 0.00028573 0.00041431 0.00051431 34523 2024-05-09 03:26:46,608 INFO [main.py:798]
{rank 0/128} MD step = 214600 step time: 00:00:00.389975 Performance: 31.029 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:26:57,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 138.85 8277 15218 -6941.4 -6941.4 0.00041907 0.00047622 0.00045717 34507 2024-05-09 03:27:30,756 INFO [main.py:798]
{rank 0/128} MD step = 214700 step time: 00:00:00.417212 Performance: 31.032 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:27:47,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 139.77 8498.9 15319 -6819.6 -6819.6 0.00051431 0.00030478 0.00030478 34562 2024-05-09 03:28:19,298 INFO [main.py:798]
{rank 0/128} MD step = 214800 step time: 00:00:00.418748 Performance: 31.034 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:28:31,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 140.4 8508.2 15388 -6880.2 -6880.2 0.00038097 0.00053336 0.00037621 34564 2024-05-09 03:29:05,664 INFO [main.py:798]
{rank 0/128} MD step = 214900 step time: 00:00:00.347551 Performance: 31.036 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:29:16,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 139.93 8556.3 15336 -6779.8 -6779.8 0.00034288 0.00049527 0.00053336 34610 2024-05-09 03:29:50,484 INFO [main.py:798]
{rank 0/128} MD step = 215000 step time: 00:00:00.277723 Performance: 31.039 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:30:01,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 140.38 8655.2 15386 -6730.8 -6730.8 0.00022858 0.00034288 0.00049527 34614 2024-05-09 03:30:36,534 INFO [main.py:798]
{rank 0/128} MD step = 215100 step time: 00:00:00.339568 Performance: 31.041 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:30:47,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 138.8 8364.8 15213 -6848.2 -6848.2 0.00026668 -9.5243e-05 0.00068575 34623 2024-05-09 03:31:25,044 INFO [main.py:798]
{rank 0/128} MD step = 215200 step time: 00:00:00.305561 Performance: 31.043 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:31:36,734 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 139.27 8493.1 15264 -6770.5 -6770.5 0.00045717 0.00019049 0.00041907 34660 2024-05-09 03:32:19,217 INFO [main.py:798]
{rank 0/128} MD step = 215300 step time: 00:00:00.367019 Performance: 31.043 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-09 03:32:31,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 140.36 8659.5 15383 -6724 -6724 0.00030478 4.7622e-05 0.00053336 34649 2024-05-09 03:33:07,275 INFO [main.py:798]
{rank 0/128} MD step = 215400 step time: 00:00:00.427933 Performance: 31.045 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:33:19,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 141 8640.1 15454 -6813.5 -6813.5 0.00032383 0.00043812 0.00059051 34680 2024-05-09 03:33:53,731 INFO [main.py:798]
{rank 0/128} MD step = 215500 step time: 00:00:00.406570 Performance: 31.048 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:34:05,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 138.49 8296.1 15179 -6882.7 -6882.7 0.00040002 7.6195e-05 0.00059051 34669 2024-05-09 03:34:40,910 INFO [main.py:798]
{rank 0/128} MD step = 215600 step time: 00:00:00.357988 Performance: 31.050 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:34:53,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 138.37 8348.1 15166 -6817.5 -6817.5 0.00022858 0.00022858 0.00068575 34714 2024-05-09 03:35:30,052 INFO [main.py:798]
{rank 0/128} MD step = 215700 step time: 00:00:00.407353 Performance: 31.052 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:35:42,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 138.27 8329.4 15155 -6825.4 -6825.4 0.00020954 0.00034288 0.00051431 34722 2024-05-09 03:36:12,830 INFO [main.py:798]
{rank 0/128} MD step = 215800 step time: 00:00:00.344170 Performance: 31.055 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:36:23,799 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 140.41 8507.9 15389 -6880.7 -6880.7 0.00032383 0.00022858 0.00040955 34741 2024-05-09 03:36:57,091 INFO [main.py:798]
{rank 0/128} MD step = 215900 step time: 00:00:00.342240 Performance: 31.058 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:37:09,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 140.81 8531.9 15433 -6901.6 -6901.6 0.00045717 0.00041907 0.00055241 34761 2024-05-09 03:37:45,298 INFO [main.py:798]
{rank 0/128} MD step = 216000 step time: 00:00:00.436645 Performance: 31.060 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-09 03:37:56,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 138.31 8309.6 15159 -6849.5 -6849.5 0.00030478 0.00041907 0.00049527 34758 2024-05-09 03:38:30,651 INFO [main.py:798]
{rank 0/128} MD step = 216100 step time: 00:00:00.387588 Performance: 31.063 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 03:38:47,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 142.13 8810.6 15577 -6766.6 -6766.6 0.00045717 0.00041907 0.0006667 34780 2024-05-09 03:39:20,440 INFO [main.py:798]
{rank 0/128} MD step = 216200 step time: 00:00:00.329442 Performance: 31.064 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 03:39:32,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 139.5 8477.3 15289 -6812 -6812 0.00047146 0.00049527 0.00051431 34799 2024-05-09 03:40:08,209 INFO [main.py:798]
{rank 0/128} MD step = 216300 step time: 00:00:00.348998 Performance: 31.066 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-09 03:40:18,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 140.89 8472.6 15442 -6969.4 -6969.4 0.00030478 0.00034288 0.00038097 34814 2024-05-09 03:40:49,491 INFO [main.py:798]
{rank 0/128} MD step = 216400 step time: 00:00:00.352874 Performance: 31.070 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 03:40:59,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 141.48 8737.2 15506 -6768.9 -6768.9 0.00049527 0.00043812 0.00053336 34847 2024-05-09 03:41:33,452 INFO [main.py:798]
{rank 0/128} MD step = 216500 step time: 00:00:00.307103 Performance: 31.073 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 03:41:44,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 141.03 8673.4 15457 -6783.9 -6783.9 0.00026668 0.00023811 0.00053336 34857 2024-05-09 03:42:21,334 INFO [main.py:798]
{rank 0/128} MD step = 216600 step time: 00:00:00.281204 Performance: 31.075 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 03:42:33,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 140.27 8437.8 15374 -6936.4 -6936.4 0.00060956 0.00044764 0.00036193 34823 2024-05-09 03:43:07,097 INFO [main.py:798]
{rank 0/128} MD step = 216700 step time: 00:00:00.284616 Performance: 31.077 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-09 03:43:18,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 140.4 8529.2 15388 -6859.2 -6859.2 0.00060956 0.00045717 0.00047622 34864 2024-05-09 03:43:54,579 INFO [main.py:798]
{rank 0/128} MD step = 216800 step time: 00:00:00.279992 Performance: 31.079 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:44:04,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 140.88 8621.5 15441 -6819.5 -6819.5 0.00036193 0.00041907 0.00038097 34873 2024-05-09 03:44:41,507 INFO [main.py:798]
{rank 0/128} MD step = 216900 step time: 00:00:00.451244 Performance: 31.082 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:44:58,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 139.74 8513.2 15316 -6802.9 -6802.9 0.00024763 0.00019049 0.00045717 34895 2024-05-09 03:45:31,181 INFO [main.py:798]
{rank 0/128} MD step = 217000 step time: 00:00:00.398580 Performance: 31.083 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:45:41,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 141 8591.5 15454 -6862.3 -6862.3 0.00045717 0.00036193 0.00041907 34898 2024-05-09 03:46:15,084 INFO [main.py:798]
{rank 0/128} MD step = 217100 step time: 00:00:00.358336 Performance: 31.086 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:46:26,220 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 138.75 8354.9 15207 -6852.6 -6852.6 0.00049527 0.00064766 0.00038097 34926 2024-05-09 03:47:00,348 INFO [main.py:798]
{rank 0/128} MD step = 217200 step time: 00:00:00.348233 Performance: 31.089 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:47:13,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 141.38 8710.8 15495 -6784.6 -6784.6 0.00034288 0.00026668 0.00040002 34969 2024-05-09 03:47:48,665 INFO [main.py:798]
{rank 0/128} MD step = 217300 step time: 00:00:00.357053 Performance: 31.091 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:48:07,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 140.63 8621.9 15413 -6791.4 -6791.4 0.00052384 0.00038097 0.00045717 34943 2024-05-09 03:48:38,932 INFO [main.py:798]
{rank 0/128} MD step = 217400 step time: 00:00:00.338311 Performance: 31.092 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-09 03:48:48,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 138.11 8305.7 15137 -6831.1 -6831.1 0.00028573 0.00038097 0.00038097 34974 2024-05-09 03:49:21,544 INFO [main.py:798]
{rank 0/128} MD step = 217500 step time: 00:00:00.354109 Performance: 31.095 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:49:44,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 139.24 8455.5 15261 -6805.7 -6805.7 0.00034288 0.00047622 0.00017144 34992 2024-05-09 03:50:16,757 INFO [main.py:798]
{rank 0/128} MD step = 217600 step time: 00:00:00.328577 Performance: 31.096 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:50:26,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 139.52 8433 15291 -6858.5 -6858.5 0.00043812 0.00049527 0.00038097 34990 2024-05-09 03:50:57,888 INFO [main.py:798]
{rank 0/128} MD step = 217700 step time: 00:00:00.304310 Performance: 31.099 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:51:09,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 139.21 8437.2 15258 -6820.9 -6820.9 0.00022858 0.00047622 0.00030478 35016 2024-05-09 03:51:45,795 INFO [main.py:798]
{rank 0/128} MD step = 217800 step time: 00:00:00.293236 Performance: 31.101 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:51:56,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 139.94 8529.8 15337 -6807.3 -6807.3 0.00011429 0.00026668 0.00056194 35021 2024-05-09 03:52:33,316 INFO [main.py:798]
{rank 0/128} MD step = 217900 step time: 00:00:00.328873 Performance: 31.103 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:52:45,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 142.93 8790.6 15665 -6874.7 -6874.7 0.00047622 0.00041907 0.00068575 35045 2024-05-09 03:53:15,363 INFO [main.py:798]
{rank 0/128} MD step = 218000 step time: 00:00:00.291179 Performance: 31.107 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:53:27,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 139.48 8423.6 15288 -6864 -6864 0.00030478 0.00051431 0.00034288 35057 2024-05-09 03:54:03,942 INFO [main.py:798]
{rank 0/128} MD step = 218100 step time: 00:00:00.264811 Performance: 31.109 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 03:54:23,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 138.36 8294.4 15164 -6869.7 -6869.7 0.00057146 0.00030478 0.00055241 35071 2024-05-09 03:54:58,833 INFO [main.py:798]
{rank 0/128} MD step = 218200 step time: 00:00:00.291880 Performance: 31.109 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 03:55:17,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 140.84 8599.5 15436 -6836.3 -6836.3 0.00038097 0.00048574 0.00047622 35105 2024-05-09 03:55:57,239 INFO [main.py:798]
{rank 0/128} MD step = 218300 step time: 00:00:00.279449 Performance: 31.108 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-09 03:56:07,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 137.43 8186.5 15062 -6875.7 -6875.7 0.00055241 0.00030478 0.0006667 35123 2024-05-09 03:56:42,172 INFO [main.py:798]
{rank 0/128} MD step = 218400 step time: 00:00:00.286762 Performance: 31.111 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-09 03:56:53,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 138.32 8330.3 15160 -6830.1 -6830.1 7.6195e-05 0.00030478 0.00045717 35109 2024-05-09 03:57:26,816 INFO [main.py:798]
{rank 0/128} MD step = 218500 step time: 00:00:00.296906 Performance: 31.113 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 03:57:37,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 138.29 8342.3 15157 -6815 -6815 0.00040002 0.00050479 0.00045717 35155 2024-05-09 03:58:14,921 INFO [main.py:798]
{rank 0/128} MD step = 218600 step time: 00:00:00.355487 Performance: 31.115 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 03:58:26,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 139.04 8389 15239 -6850.4 -6850.4 0.00032383 0.00041907 0.00053336 35164 2024-05-09 03:59:04,875 INFO [main.py:798]
{rank 0/128} MD step = 218700 step time: 00:00:00.340284 Performance: 31.117 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 03:59:15,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 139.84 8547.4 15326 -6779 -6779 0.00030478 0.00053336 0.00030478 35193 2024-05-09 03:59:51,183 INFO [main.py:798]
{rank 0/128} MD step = 218800 step time: 00:00:00.392169 Performance: 31.119 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:00:01,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 139.29 8436.5 15266 -6830 -6830 0.00057146 0.00045717 0.00057146 35199 2024-05-09 04:00:35,849 INFO [main.py:798]
{rank 0/128} MD step = 218900 step time: 00:00:00.388657 Performance: 31.122 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:00:47,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 141.65 8696.2 15526 -6829.3 -6829.3 0.0003905 0.00030478 0.00041907 35222 2024-05-09 04:01:21,514 INFO [main.py:798]
{rank 0/128} MD step = 219000 step time: 00:00:00.381793 Performance: 31.124 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:01:32,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 142.05 8783.2 15569 -6785.6 -6785.6 0.00036193 0.00016668 0.00032383 35226 2024-05-09 04:02:06,511 INFO [main.py:798]
{rank 0/128} MD step = 219100 step time: 00:00:00.426514 Performance: 31.127 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:02:17,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 139.18 8382.8 15254 -6871.5 -6871.5 0.00041907 0.00049527 0.00047622 35272 2024-05-09 04:02:52,152 INFO [main.py:798]
{rank 0/128} MD step = 219200 step time: 00:00:00.313862 Performance: 31.130 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:03:02,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 139.38 8439.5 15277 -6837.2 -6837.2 0.00030478 0.00028573 0.00053336 35279 2024-05-09 04:03:39,706 INFO [main.py:798]
{rank 0/128} MD step = 219300 step time: 00:00:00.406347 Performance: 31.132 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:03:53,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 140.64 8574.6 15414 -6839.3 -6839.3 0.00047622 0.00049527 0.00048574 35321 2024-05-09 04:04:43,868 INFO [main.py:798]
{rank 0/128} MD step = 219400 step time: 00:00:00.378407 Performance: 31.130 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-09 04:04:54,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 138.13 8371.8 15140 -6768 -6768 0.00049527 0.00053336 0.00022858 35333 2024-05-09 04:05:28,967 INFO [main.py:798]
{rank 0/128} MD step = 219500 step time: 00:00:00.362796 Performance: 31.132 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:05:39,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 139.19 8408.6 15255 -6846.9 -6846.9 0.00045717 0.00036193 0.00054289 35333 2024-05-09 04:06:14,637 INFO [main.py:798]
{rank 0/128} MD step = 219600 step time: 00:00:00.362492 Performance: 31.135 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:06:26,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 141.52 8698.6 15511 -6812.3 -6812.3 0.00049527 0.00028573 0.00041907 35383 2024-05-09 04:06:59,990 INFO [main.py:798]
{rank 0/128} MD step = 219700 step time: 00:00:00.357999 Performance: 31.137 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:07:10,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 139.53 8390.4 15292 -6901.7 -6901.7 0.00038097 0.00032383 0.00041907 35377 2024-05-09 04:07:40,382 INFO [main.py:798]
{rank 0/128} MD step = 219800 step time: 00:00:00.348735 Performance: 31.141 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:07:51,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 139.66 8499.3 15307 -6807.4 -6807.4 0.00051431 0.00037145 0.00053336 35394 2024-05-09 04:08:26,162 INFO [main.py:798]
{rank 0/128} MD step = 219900 step time: 00:00:00.337132 Performance: 31.144 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:08:36,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 141.2 8647.3 15475 -6827.9 -6827.9 0.00022858 0.00036193 0.00053336 35403 2024-05-09 04:09:09,241 INFO [main.py:798]
{rank 0/128} MD step = 220000 step time: 00:00:00.366819 Performance: 31.147 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-09 04:09:20,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 139.93 8500.5 15337 -6836.3 -6836.3 0.00028573 0.00030478 0.00036193 35431 2024-05-09 04:09:52,717 INFO [main.py:798]
{rank 0/128} MD step = 220100 step time: 00:00:00.373089 Performance: 31.150 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:10:03,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 138.92 8346.3 15225 -6879 -6879 0.00034288 0.00024763 0.00053336 35412 2024-05-09 04:10:40,168 INFO [main.py:798]
{rank 0/128} MD step = 220200 step time: 00:00:00.313938 Performance: 31.152 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:10:51,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 140.65 8567.3 15416 -6848.6 -6848.6 0.00043812 0.00041907 0.00049527 35429 2024-05-09 04:11:27,242 INFO [main.py:798]
{rank 0/128} MD step = 220300 step time: 00:00:00.292769 Performance: 31.154 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:11:38,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 139.68 8469.7 15310 -6839.9 -6839.9 0.00036193 0.00032383 0.00053336 35436 2024-05-09 04:12:08,968 INFO [main.py:798]
{rank 0/128} MD step = 220400 step time: 00:00:00.341227 Performance: 31.158 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:12:21,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 140.3 8626 15377 -6750.9 -6750.9 0.00030478 0.00022858 0.00057146 35490 2024-05-09 04:12:57,396 INFO [main.py:798]
{rank 0/128} MD step = 220500 step time: 00:00:00.292155 Performance: 31.159 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:13:10,284 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 139.18 8450.1 15254 -6804 -6804 0.00043812 0.00013334 0.00049527 35517 2024-05-09 04:13:43,319 INFO [main.py:798]
{rank 0/128} MD step = 220600 step time: 00:00:00.329037 Performance: 31.162 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:13:56,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 139.09 8408.7 15245 -6836 -6836 0.00034288 0.0003143 0.00028573 35539 2024-05-09 04:14:32,650 INFO [main.py:798]
{rank 0/128} MD step = 220700 step time: 00:00:00.339153 Performance: 31.163 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-09 04:14:45,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 141.42 8706.2 15499 -6793.3 -6793.3 0.00043812 0.00038097 0.00044764 35550 2024-05-09 04:15:21,761 INFO [main.py:798]
{rank 0/128} MD step = 220800 step time: 00:00:00.336777 Performance: 31.165 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:15:32,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 137.84 8251.4 15107 -6855.8 -6855.8 0.00041907 0.00045717 0.00063813 35537 2024-05-09 04:16:05,086 INFO [main.py:798]
{rank 0/128} MD step = 220900 step time: 00:00:00.336569 Performance: 31.168 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:16:13,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 138.84 8407.9 15218 -6809.6 -6809.6 0.00045717 0.00028573 0.00038097 35551 2024-05-09 04:17:03,890 INFO [main.py:798]
{rank 0/128} MD step = 221000 step time: 00:00:00.325772 Performance: 31.167 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:17:14,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 140.58 8643.3 15408 -6764.8 -6764.8 0.00041907 0.00026668 0.00053336 35616 2024-05-09 04:17:53,351 INFO [main.py:798]
{rank 0/128} MD step = 221100 step time: 00:00:00.379590 Performance: 31.169 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:18:04,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 139.23 8465.2 15260 -6794.8 -6794.8 0.00015239 0.00054289 0.00032383 35625 2024-05-09 04:18:42,081 INFO [main.py:798]
{rank 0/128} MD step = 221200 step time: 00:00:00.368008 Performance: 31.170 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:18:53,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 142.24 8852.5 15589 -6736.8 -6736.8 0.00034288 0.00026668 0.00047622 35628 2024-05-09 04:19:29,632 INFO [main.py:798]
{rank 0/128} MD step = 221300 step time: 00:00:00.358545 Performance: 31.172 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:19:41,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 140.78 8585 15430 -6845.1 -6845.1 0.00038097 0.00043812 0.00044288 35635 2024-05-09 04:20:13,572 INFO [main.py:798]
{rank 0/128} MD step = 221400 step time: 00:00:00.315946 Performance: 31.175 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:20:22,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 141.23 8572.6 15480 -6906.9 -6906.9 0.00036193 0.00024763 0.00053336 35655 2024-05-09 04:20:58,850 INFO [main.py:798]
{rank 0/128} MD step = 221500 step time: 00:00:00.373387 Performance: 31.178 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:21:15,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 140.24 8512.4 15371 -6858.5 -6858.5 0.00037145 0.00023811 0.00049527 35701 2024-05-09 04:21:47,262 INFO [main.py:798]
{rank 0/128} MD step = 221600 step time: 00:00:00.353112 Performance: 31.180 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-09 04:21:57,690 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 141.09 8593.3 15464 -6870.8 -6870.8 0.00049527 0.00040002 0.00049527 35679 2024-05-09 04:22:31,848 INFO [main.py:798]
{rank 0/128} MD step = 221700 step time: 00:00:00.365322 Performance: 31.182 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 04:22:43,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 141.16 8666.4 15471 -6804.7 -6804.7 0.00057146 0.00045717 0.00048574 35735 2024-05-09 04:23:17,319 INFO [main.py:798]
{rank 0/128} MD step = 221800 step time: 00:00:00.351502 Performance: 31.185 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 04:23:28,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 140.68 8574.5 15419 -6844.6 -6844.6 0.00055241 0.00045717 0.0003524 35730 2024-05-09 04:24:04,198 INFO [main.py:798]
{rank 0/128} MD step = 221900 step time: 00:00:00.307015 Performance: 31.187 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-09 04:24:17,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 140.61 8591.2 15411 -6819.5 -6819.5 0.00038097 0.00034288 0.00038097 35749 2024-05-09 04:24:49,400 INFO [main.py:798]
{rank 0/128} MD step = 222000 step time: 00:00:00.367091 Performance: 31.190 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:24:59,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 138.97 8434.8 15231 -6796.7 -6796.7 0.00045717 0.00041907 0.00045717 35772 2024-05-09 04:25:37,176 INFO [main.py:798]
{rank 0/128} MD step = 222100 step time: 00:00:00.326356 Performance: 31.192 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:25:48,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 139.99 8534.9 15343 -6808.1 -6808.1 0.00038097 0.00053336 0.00050479 35790 2024-05-09 04:26:25,124 INFO [main.py:798]
{rank 0/128} MD step = 222200 step time: 00:00:00.320803 Performance: 31.194 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:26:34,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 140.4 8543.6 15388 -6843.9 -6843.9 0.00043812 0.00053336 0.00041907 35781 2024-05-09 04:27:14,316 INFO [main.py:798]
{rank 0/128} MD step = 222300 step time: 00:00:00.338717 Performance: 31.195 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:27:28,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 140.45 8556 15393 -6837.4 -6837.4 0.00045717 0.00036193 0.00037145 35825 2024-05-09 04:28:05,590 INFO [main.py:798]
{rank 0/128} MD step = 222400 step time: 00:00:00.300072 Performance: 31.196 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:28:30,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 141.33 8644.5 15490 -6845.9 -6845.9 0.00029525 0.00043812 0.00055241 35832 2024-05-09 04:29:01,164 INFO [main.py:798]
{rank 0/128} MD step = 222500 step time: 00:00:00.300048 Performance: 31.196 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:29:38,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 138.86 8361.8 15219 -6857.6 -6857.6 0.00028573 0.0007048 0.00045717 35880 2024-05-09 04:30:10,135 INFO [main.py:798]
{rank 0/128} MD step = 222600 step time: 00:00:00.358945 Performance: 31.193 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:30:40,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 141.59 8593.4 15518 -6924.9 -6924.9 0.00045717 0.00043812 0.00057146 35870 2024-05-09 04:31:15,046 INFO [main.py:798]
{rank 0/128} MD step = 222700 step time: 00:00:00.351298 Performance: 31.190 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:31:27,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 138.22 8289.8 15149 -6859.4 -6859.4 0.00040002 0.00049527 0.00045717 35888 2024-05-09 04:32:01,028 INFO [main.py:798]
{rank 0/128} MD step = 222800 step time: 00:00:00.316438 Performance: 31.193 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:32:11,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 139.4 8399 15278 -6879.3 -6879.3 0.00038097 0.00038097 0.00047622 35902 2024-05-09 04:32:46,553 INFO [main.py:798]
{rank 0/128} MD step = 222900 step time: 00:00:00.320310 Performance: 31.195 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:32:56,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 142.15 8770.5 15580 -6809.1 -6809.1 0.00038097 0.00041907 0.00057146 35945 2024-05-09 04:33:31,668 INFO [main.py:798]
{rank 0/128} MD step = 223000 step time: 00:00:00.338909 Performance: 31.198 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-09 04:33:45,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 138.96 8420.7 15231 -6810 -6810 0.00011429 0.00054289 0.00051431 35957 2024-05-09 04:34:18,268 INFO [main.py:798]
{rank 0/128} MD step = 223100 step time: 00:00:00.368653 Performance: 31.200 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:34:32,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 141.9 8712.2 15552 -6839.9 -6839.9 0.00034288 0.00028573 0.00061908 35962 2024-05-09 04:35:08,668 INFO [main.py:798]
{rank 0/128} MD step = 223200 step time: 00:00:00.341433 Performance: 31.201 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:35:21,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 139.23 8385.9 15260 -6874.1 -6874.1 0.00055241 0.00049527 0.00053336 36000 2024-05-09 04:35:58,849 INFO [main.py:798]
{rank 0/128} MD step = 223300 step time: 00:00:00.366525 Performance: 31.202 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:36:10,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 140.33 8501.7 15381 -6879.1 -6879.1 9.5243e-05 0.00041907 0.00040002 36019 2024-05-09 04:36:46,776 INFO [main.py:798]
{rank 0/128} MD step = 223400 step time: 00:00:00.369841 Performance: 31.204 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:37:00,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 141.38 8665.3 15496 -6830.6 -6830.6 0.00053336 0.00049527 0.00032383 36011 2024-05-09 04:37:30,516 INFO [main.py:798]
{rank 0/128} MD step = 223500 step time: 00:00:00.306760 Performance: 31.207 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:37:43,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 139.67 8509.2 15307 -6798.3 -6798.3 0.00034288 0.00030478 0.00053336 36011 2024-05-09 04:38:18,089 INFO [main.py:798]
{rank 0/128} MD step = 223600 step time: 00:00:00.302332 Performance: 31.209 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:38:30,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 139.2 8352.2 15257 -6904.3 -6904.3 0.00060956 0.00047622 0.00045717 36006 2024-05-09 04:39:08,199 INFO [main.py:798]
{rank 0/128} MD step = 223700 step time: 00:00:00.356220 Performance: 31.211 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:39:20,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 139.69 8464.8 15310 -6845.3 -6845.3 0.00047622 0.00047622 0.00041907 36067 2024-05-09 04:39:59,825 INFO [main.py:798]
{rank 0/128} MD step = 223800 step time: 00:00:00.358900 Performance: 31.212 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:40:10,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 140.68 8618.4 15419 -6800.2 -6800.2 0.00051431 0.00011429 0.00038097 36066 2024-05-09 04:40:48,335 INFO [main.py:798]
{rank 0/128} MD step = 223900 step time: 00:00:00.332702 Performance: 31.213 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-09 04:40:59,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 141.16 8624.3 15472 -6847.4 -6847.4 0.00034288 0.00032383 0.00051431 36074 2024-05-09 04:41:29,422 INFO [main.py:798]
{rank 0/128} MD step = 224000 step time: 00:00:00.318762 Performance: 31.217 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:41:44,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 141.1 8566.3 15465 -6899 -6899 0.00030478 0.00019049 0.00052384 36108 2024-05-09 04:42:17,796 INFO [main.py:798]
{rank 0/128} MD step = 224100 step time: 00:00:00.282768 Performance: 31.219 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:42:28,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 140.24 8456.1 15371 -6914.5 -6914.5 0.00026668 0.00028573 0.00045717 36127 2024-05-09 04:43:06,581 INFO [main.py:798]
{rank 0/128} MD step = 224200 step time: 00:00:00.325239 Performance: 31.220 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:43:15,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 139.38 8416.9 15276 -6859.4 -6859.4 0.00045717 0.00044764 0.00045717 36144 2024-05-09 04:43:52,166 INFO [main.py:798]
{rank 0/128} MD step = 224300 step time: 00:00:00.339694 Performance: 31.223 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:44:02,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 138.87 8420.3 15220 -6799.6 -6799.6 0.00036193 0.00053336 0.00041907 36197 2024-05-09 04:44:38,246 INFO [main.py:798]
{rank 0/128} MD step = 224400 step time: 00:00:00.406801 Performance: 31.225 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:44:49,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 140.48 8433.7 15397 -6963.1 -6963.1 0.00036193 0.00033335 0.00041907 36174 2024-05-09 04:45:19,019 INFO [main.py:798]
{rank 0/128} MD step = 224500 step time: 00:00:00.374750 Performance: 31.229 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-09 04:45:27,134 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 140.9 8571.5 15442 -6871 -6871 0.00045717 0.00055241 0.00032383 36207 2024-05-09 04:46:04,780 INFO [main.py:798]
{rank 0/128} MD step = 224600 step time: 00:00:00.346223 Performance: 31.231 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-09 04:46:15,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 139.98 8523.8 15342 -6817.8 -6817.8 0.00058099 0.00032383 0.00064766 36251 2024-05-09 04:46:50,711 INFO [main.py:798]
{rank 0/128} MD step = 224700 step time: 00:00:00.319596 Performance: 31.233 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-09 04:47:01,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 138.31 8293.3 15159 -6866.1 -6866.1 0.00034288 0.00056194 0.00051431 36250 2024-05-09 04:47:36,242 INFO [main.py:798]
{rank 0/128} MD step = 224800 step time: 00:00:00.334426 Performance: 31.236 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:47:47,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 141.38 8617.4 15495 -6877.9 -6877.9 0.00030954 0.00045717 0.00038097 36273 2024-05-09 04:48:22,346 INFO [main.py:798]
{rank 0/128} MD step = 224900 step time: 00:00:00.324405 Performance: 31.238 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:48:33,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 141.34 8705.3 15491 -6785.4 -6785.4 0.00027621 0.00053336 0.00045717 36301 2024-05-09 04:49:09,546 INFO [main.py:798]
{rank 0/128} MD step = 225000 step time: 00:00:00.322567 Performance: 31.240 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:49:20,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 139.68 8520.6 15309 -6788.7 -6788.7 0.00029525 0.00055241 0.00048574 36311 2024-05-09 04:49:54,158 INFO [main.py:798]
{rank 0/128} MD step = 225100 step time: 00:00:00.398423 Performance: 31.243 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:50:05,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 140.47 8600.7 15396 -6794.9 -6794.9 0.00029525 0.00034288 0.00045717 36326 2024-05-09 04:50:39,273 INFO [main.py:798]
{rank 0/128} MD step = 225200 step time: 00:00:00.349564 Performance: 31.246 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:50:50,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 142.37 8758.4 15604 -6845.5 -6845.5 0.00050479 0.00034288 0.00056194 36331 2024-05-09 04:51:29,477 INFO [main.py:798]
{rank 0/128} MD step = 225300 step time: 00:00:00.418276 Performance: 31.247 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:51:41,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 138.36 8277.3 15164 -6887 -6887 0.00056194 0.0004286 0.00053336 36369 2024-05-09 04:52:15,954 INFO [main.py:798]
{rank 0/128} MD step = 225400 step time: 00:00:00.410763 Performance: 31.249 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-09 04:52:28,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 140.06 8429.6 15351 -6921.6 -6921.6 0.00047622 0.00045717 0.00045717 36383 2024-05-09 04:52:58,885 INFO [main.py:798]
{rank 0/128} MD step = 225500 step time: 00:00:00.346050 Performance: 31.252 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:53:10,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 139.69 8517.9 15310 -6792.1 -6792.1 0.00019049 0.00033811 0.00064766 36414 2024-05-09 04:53:45,049 INFO [main.py:798]
{rank 0/128} MD step = 225600 step time: 00:00:00.313453 Performance: 31.254 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:53:55,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 140.97 8638.2 15450 -6812 -6812 0.00043812 0.00049527 0.00047622 36436 2024-05-09 04:54:30,754 INFO [main.py:798]
{rank 0/128} MD step = 225700 step time: 00:00:00.403647 Performance: 31.257 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:54:45,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 142.22 8810.5 15588 -6777.5 -6777.5 0.00040002 0.00047622 0.00068575 36463 2024-05-09 04:55:18,816 INFO [main.py:798]
{rank 0/128} MD step = 225800 step time: 00:00:00.421992 Performance: 31.259 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:55:27,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 139.85 8518.9 15328 -6808.7 -6808.7 0.00038574 0.00022858 0.00060956 36465 2024-05-09 04:56:05,527 INFO [main.py:798]
{rank 0/128} MD step = 225900 step time: 00:00:00.422383 Performance: 31.261 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:56:16,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 139.35 8343 15273 -6930.4 -6930.4 0.00045717 0.00049527 0.00057146 36480 2024-05-09 04:56:51,567 INFO [main.py:798]
{rank 0/128} MD step = 226000 step time: 00:00:00.343877 Performance: 31.263 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:57:02,490 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 138.93 8414 15227 -6813.3 -6813.3 0.00049527 0.00028573 0.00043812 36525 2024-05-09 04:57:38,585 INFO [main.py:798]
{rank 0/128} MD step = 226100 step time: 00:00:00.316894 Performance: 31.265 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-09 04:57:49,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 138.68 8347 15200 -6852.9 -6852.9 0.00030478 0.00053336 0.00045717 36534 2024-05-09 04:58:20,366 INFO [main.py:798]
{rank 0/128} MD step = 226200 step time: 00:00:00.328300 Performance: 31.269 ns/day 0.768 hours/ns 1.810 steps/s 2024-05-09 04:58:30,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 141.65 8653.8 15525 -6871.2 -6871.2 0.00041907 0.00045717 0.00030478 36553 2024-05-09 04:59:05,797 INFO [main.py:798]
{rank 0/128} MD step = 226300 step time: 00:00:00.314672 Performance: 31.271 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 04:59:17,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 140.11 8566.7 15356 -6789.8 -6789.8 0.00043336 0.00057146 0.00053336 36575 2024-05-09 04:59:53,956 INFO [main.py:798]
{rank 0/128} MD step = 226400 step time: 00:00:00.312557 Performance: 31.273 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:00:04,081 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 141.5 8626.2 15508 -6881.9 -6881.9 0.00041907 0.00049527 0.00022858 36568 2024-05-09 05:00:41,892 INFO [main.py:798]
{rank 0/128} MD step = 226500 step time: 00:00:00.315162 Performance: 31.275 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:00:53,803 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 139.75 8506.6 15317 -6810 -6810 0.00015239 0.00038097 0.00072385 36589 2024-05-09 05:01:31,293 INFO [main.py:798]
{rank 0/128} MD step = 226600 step time: 00:00:00.352990 Performance: 31.276 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:01:42,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 136.42 8196.1 14952 -6755.8 -6755.8 0.00049527 0.00038097 0.00053336 36613 2024-05-09 05:02:14,463 INFO [main.py:798]
{rank 0/128} MD step = 226700 step time: 00:00:00.317248 Performance: 31.279 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:02:24,941 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 141.03 8635.1 15457 -6821.8 -6821.8 0.00017144 0.00017144 0.0004286 36617 2024-05-09 05:03:00,330 INFO [main.py:798]
{rank 0/128} MD step = 226800 step time: 00:00:00.365440 Performance: 31.281 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:03:12,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 140.89 8568 15441 -6873.2 -6873.2 0.00040002 0.00041907 0.00045717 36641 2024-05-09 05:03:44,421 INFO [main.py:798]
{rank 0/128} MD step = 226900 step time: 00:00:00.341870 Performance: 31.284 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-09 05:03:56,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 138.71 8421.7 15202 -6780.6 -6780.6 0.00034288 0.00034288 0.00046669 36646 2024-05-09 05:04:31,403 INFO [main.py:798]
{rank 0/128} MD step = 227000 step time: 00:00:00.360624 Performance: 31.286 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:04:42,341 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 141.32 8627.3 15489 -6861.2 -6861.2 0.00045717 0.00047622 0.00061432 36679 2024-05-09 05:05:17,503 INFO [main.py:798]
{rank 0/128} MD step = 227100 step time: 00:00:00.334175 Performance: 31.289 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:05:41,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 140.37 8444.1 15385 -6940.9 -6940.9 0.00049527 0.00022858 0.00047146 36672 2024-05-09 05:06:14,052 INFO [main.py:798]
{rank 0/128} MD step = 227200 step time: 00:00:00.363840 Performance: 31.288 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:06:24,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 140.13 8575.1 15358 -6783 -6783 0.00049527 0.00049527 0.0004905 36696 2024-05-09 05:06:57,361 INFO [main.py:798]
{rank 0/128} MD step = 227300 step time: 00:00:00.359674 Performance: 31.291 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:07:07,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 141.5 8674 15509 -6834.9 -6834.9 0.00049527 0.00045717 0.00030478 36708 2024-05-09 05:07:40,379 INFO [main.py:798]
{rank 0/128} MD step = 227400 step time: 00:00:00.322828 Performance: 31.294 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:07:51,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 139.76 8466.7 15318 -6851 -6851 0.00040002 0.00034288 0.00034288 36737 2024-05-09 05:08:26,208 INFO [main.py:798]
{rank 0/128} MD step = 227500 step time: 00:00:00.403558 Performance: 31.297 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:08:38,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 140.93 8675.1 15447 -6771.5 -6771.5 0.00029525 0.00041907 0.00055241 36754 2024-05-09 05:09:12,361 INFO [main.py:798]
{rank 0/128} MD step = 227600 step time: 00:00:00.398735 Performance: 31.299 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:09:24,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 140.73 8514.3 15424 -6909.9 -6909.9 0.00056194 0.00037145 0.00062861 36763 2024-05-09 05:10:00,045 INFO [main.py:798]
{rank 0/128} MD step = 227700 step time: 00:00:00.360064 Performance: 31.301 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:10:35,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 140.83 8546.6 15435 -6888.5 -6888.5 0.00032383 0.00034288 0.00049527 36784 2024-05-09 05:11:02,061 INFO [main.py:798]
{rank 0/128} MD step = 227800 step time: 00:00:00.288341 Performance: 31.299 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:11:12,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 140.56 8546.5 15406 -6859.4 -6859.4 0.00045717 0.00055241 0.00040002 36791 2024-05-09 05:11:48,793 INFO [main.py:798]
{rank 0/128} MD step = 227900 step time: 00:00:00.298328 Performance: 31.301 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:12:02,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 139.23 8421.5 15259 -6837.9 -6837.9 0.00029525 0.00038097 0.00057146 36799 2024-05-09 05:12:39,495 INFO [main.py:798]
{rank 0/128} MD step = 228000 step time: 00:00:00.309970 Performance: 31.302 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:13:09,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 140.27 8517.5 15373 -6856 -6856 0.00015239 0.00041907 0.00060956 36808 2024-05-09 05:13:40,702 INFO [main.py:798]
{rank 0/128} MD step = 228100 step time: 00:00:00.394057 Performance: 31.301 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-09 05:13:53,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 142.23 8632.6 15589 -6956.5 -6956.5 0.00038097 0.00038097 0.00060956 36818 2024-05-09 05:14:26,079 INFO [main.py:798]
{rank 0/128} MD step = 228200 step time: 00:00:00.277715 Performance: 31.303 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 05:14:38,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 140.46 8544.5 15394 -6849.9 -6849.9 0.00040002 0.00047622 0.00022858 36875 2024-05-09 05:15:14,054 INFO [main.py:798]
{rank 0/128} MD step = 228300 step time: 00:00:00.310491 Performance: 31.305 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 05:15:23,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 138.71 8390.4 15203 -6812.7 -6812.7 0.00045717 0.00038097 0.00060956 36863 2024-05-09 05:16:02,798 INFO [main.py:798]
{rank 0/128} MD step = 228400 step time: 00:00:00.436722 Performance: 31.307 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 05:16:15,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 137.32 8255.1 15051 -6795.6 -6795.6 0.00038097 0.00045717 0.00051431 36884 2024-05-09 05:16:48,957 INFO [main.py:798]
{rank 0/128} MD step = 228500 step time: 00:00:00.434771 Performance: 31.309 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-09 05:17:01,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 140.26 8536.2 15373 -6836.7 -6836.7 0.0004286 0.00041907 0.00045717 36884 2024-05-09 05:17:32,796 INFO [main.py:798]
{rank 0/128} MD step = 228600 step time: 00:00:00.371170 Performance: 31.312 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 05:17:47,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 141.01 8609.5 15455 -6845.3 -6845.3 0.00041907 0.00049527 0.00059051 36909 2024-05-09 05:18:21,773 INFO [main.py:798]
{rank 0/128} MD step = 228700 step time: 00:00:00.408276 Performance: 31.313 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 05:18:33,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 141.12 8645.7 15467 -6821.1 -6821.1 0.00022858 0.00034288 0.00045717 36925 2024-05-09 05:19:06,062 INFO [main.py:798]
{rank 0/128} MD step = 228800 step time: 00:00:00.395731 Performance: 31.316 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 05:19:16,573 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 141.42 8592.1 15500 -6907.9 -6907.9 0.00038097 0.00063337 0.00051908 36922 2024-05-09 05:19:49,368 INFO [main.py:798]
{rank 0/128} MD step = 228900 step time: 00:00:00.300363 Performance: 31.319 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-09 05:19:59,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 139.06 8362.9 15242 -6878.8 -6878.8 0.00038097 0.00032383 0.00043812 36938 2024-05-09 05:20:39,380 INFO [main.py:798]
{rank 0/128} MD step = 229000 step time: 00:00:00.368568 Performance: 31.320 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:20:49,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 141.55 8631.6 15514 -6882.1 -6882.1 0.00043812 0.00040002 0.00060956 36956 2024-05-09 05:21:24,808 INFO [main.py:798]
{rank 0/128} MD step = 229100 step time: 00:00:00.410692 Performance: 31.322 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:21:37,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 139.72 8442.5 15313 -6870.5 -6870.5 0.00027621 0.00041907 0.00064766 36961 2024-05-09 05:22:11,328 INFO [main.py:798]
{rank 0/128} MD step = 229200 step time: 00:00:00.352017 Performance: 31.325 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:22:23,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 140.13 8529.8 15359 -6828.8 -6828.8 0.00047622 0.00049527 0.00053336 36993 2024-05-09 05:22:55,922 INFO [main.py:798]
{rank 0/128} MD step = 229300 step time: 00:00:00.351637 Performance: 31.327 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:23:06,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 141.51 8684.4 15509 -6825 -6825 0.00041907 0.0003905 0.00060956 37033 2024-05-09 05:23:40,856 INFO [main.py:798]
{rank 0/128} MD step = 229400 step time: 00:00:00.338548 Performance: 31.330 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:23:50,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 140.25 8533.8 15372 -6838.2 -6838.2 0.00024763 0.00032383 0.00052384 37023 2024-05-09 05:24:24,403 INFO [main.py:798]
{rank 0/128} MD step = 229500 step time: 00:00:00.419601 Performance: 31.333 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:24:36,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 139.07 8431.6 15242 -6810.2 -6810.2 0.00041907 0.00022858 0.00041907 37058 2024-05-09 05:25:11,637 INFO [main.py:798]
{rank 0/128} MD step = 229600 step time: 00:00:00.357596 Performance: 31.335 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:25:21,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 138.94 8345.6 15228 -6882.3 -6882.3 0.00045717 0.00032383 0.00054765 37059 2024-05-09 05:25:58,570 INFO [main.py:798]
{rank 0/128} MD step = 229700 step time: 00:00:00.352685 Performance: 31.337 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-09 05:26:09,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 138.87 8358.3 15220 -6861.9 -6861.9 0.00022858 0.00055241 0.00056194 37069 2024-05-09 05:26:48,423 INFO [main.py:798]
{rank 0/128} MD step = 229800 step time: 00:00:00.413515 Performance: 31.338 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:26:58,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 139.83 8528.2 15326 -6797.6 -6797.6 0.00038097 0.00045717 0.00047622 37101 2024-05-09 05:27:34,319 INFO [main.py:798]
{rank 0/128} MD step = 229900 step time: 00:00:00.404930 Performance: 31.340 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:27:44,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 140.05 8444 15350 -6905.9 -6905.9 0.00038097 0.00045717 0.00041907 37120 2024-05-09 05:28:18,177 INFO [main.py:798]
{rank 0/128} MD step = 230000 step time: 00:00:00.403426 Performance: 31.343 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:28:28,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 142.27 8692.2 15593 -6900.4 -6900.4 0.00039526 0.00040002 0.00038097 37139 2024-05-09 05:29:02,223 INFO [main.py:798]
{rank 0/128} MD step = 230100 step time: 00:00:00.358089 Performance: 31.346 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:29:14,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 140.34 8558.2 15382 -6823.8 -6823.8 0.00045717 0.00041907 0.00055241 37141 2024-05-09 05:29:49,840 INFO [main.py:798]
{rank 0/128} MD step = 230200 step time: 00:00:00.306923 Performance: 31.348 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:30:01,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 140.16 8500 15362 -6861.5 -6861.5 0.00040002 0.00040002 0.00040002 37132 2024-05-09 05:30:31,082 INFO [main.py:798]
{rank 0/128} MD step = 230300 step time: 00:00:00.315649 Performance: 31.351 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-09 05:30:42,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 140.86 8611.7 15439 -6826.9 -6826.9 0.00036193 0.00041907 0.00038097 37190 2024-05-09 05:31:17,620 INFO [main.py:798]
{rank 0/128} MD step = 230400 step time: 00:00:00.313139 Performance: 31.353 ns/day 0.765 hours/ns 1.814 steps/s 2024-05-09 05:31:28,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 138.05 8296.2 15131 -6834.6 -6834.6 0.00030478 0.0003524 0.00055241 37185 2024-05-09 05:32:07,404 INFO [main.py:798]
{rank 0/128} MD step = 230500 step time: 00:00:00.308134 Performance: 31.354 ns/day 0.765 hours/ns 1.814 steps/s 2024-05-09 05:32:18,234 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 138.51 8255.6 15181 -6925.4 -6925.4 0.00029049 0.00047622 0.00053336 37205 2024-05-09 05:32:59,971 INFO [main.py:798]
{rank 0/128} MD step = 230600 step time: 00:00:00.357987 Performance: 31.355 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:33:11,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 139.36 8397.8 15274 -6875.9 -6875.9 0.00030478 0.00040002 0.00045717 37259 2024-05-09 05:33:49,421 INFO [main.py:798]
{rank 0/128} MD step = 230700 step time: 00:00:00.411270 Performance: 31.357 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:33:59,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 140.91 8675.1 15443 -6768.3 -6768.3 0.00028573 0.00026668 0.0003905 37281 2024-05-09 05:34:27,920 INFO [main.py:798]
{rank 0/128} MD step = 230800 step time: 00:00:00.293499 Performance: 31.361 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:34:36,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 140.35 8547.5 15383 -6835.2 -6835.2 0.00068575 0.00040955 0.00030478 37274 2024-05-09 05:35:08,761 INFO [main.py:798]
{rank 0/128} MD step = 230900 step time: 00:00:00.368120 Performance: 31.364 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:35:24,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 139.86 8544 15329 -6784.6 -6784.6 0.00040002 0.00041907 0.00045717 37317 2024-05-09 05:35:58,880 INFO [main.py:798]
{rank 0/128} MD step = 231000 step time: 00:00:00.352585 Performance: 31.365 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:36:09,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 140.91 8613 15444 -6831.5 -6831.5 0.00041907 0.00049527 0.00060956 37313 2024-05-09 05:36:42,117 INFO [main.py:798]
{rank 0/128} MD step = 231100 step time: 00:00:00.402603 Performance: 31.368 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:36:52,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 140.35 8528 15383 -6854.7 -6854.7 0.00060956 0.00030478 0.00053336 37324 2024-05-09 05:37:27,100 INFO [main.py:798]
{rank 0/128} MD step = 231200 step time: 00:00:00.345363 Performance: 31.371 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-09 05:37:37,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 137.95 8297.1 15119 -6822.2 -6822.2 0.00057146 0.00049527 0.00029525 37367 2024-05-09 05:38:11,996 INFO [main.py:798]
{rank 0/128} MD step = 231300 step time: 00:00:00.372325 Performance: 31.373 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:38:23,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 139.73 8448.3 15314 -6865.8 -6865.8 0.00038097 0.00038097 0.00038097 37352 2024-05-09 05:38:54,681 INFO [main.py:798]
{rank 0/128} MD step = 231400 step time: 00:00:00.265170 Performance: 31.376 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:39:04,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 138.44 8334.6 15173 -6838.1 -6838.1 0.00022858 0.00046669 0.00076195 37365 2024-05-09 05:39:38,572 INFO [main.py:798]
{rank 0/128} MD step = 231500 step time: 00:00:00.330667 Performance: 31.379 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:39:49,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 139.85 8465 15327 -6862.2 -6862.2 0.00030478 0.00053336 0.00050479 37392 2024-05-09 05:40:26,746 INFO [main.py:798]
{rank 0/128} MD step = 231600 step time: 00:00:00.327033 Performance: 31.381 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:40:37,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 140.01 8505.7 15345 -6839.7 -6839.7 0.00020001 0.00038097 0.00043812 37422 2024-05-09 05:41:15,777 INFO [main.py:798]
{rank 0/128} MD step = 231700 step time: 00:00:00.339340 Performance: 31.382 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:41:27,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 139.01 8431.5 15236 -6804.2 -6804.2 0.00022858 0.00028573 0.00055241 37454 2024-05-09 05:42:00,661 INFO [main.py:798]
{rank 0/128} MD step = 231800 step time: 00:00:00.331895 Performance: 31.385 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:42:11,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 139.94 8430.3 15338 -6907.4 -6907.4 0.00036193 0.00030478 0.00048574 37432 2024-05-09 05:42:48,886 INFO [main.py:798]
{rank 0/128} MD step = 231900 step time: 00:00:00.318870 Performance: 31.386 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:43:01,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 140.77 8618.9 15429 -6809.8 -6809.8 0.00041907 0.00036193 0.00072385 37482 2024-05-09 05:43:36,849 INFO [main.py:798]
{rank 0/128} MD step = 232000 step time: 00:00:00.334844 Performance: 31.388 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-09 05:43:47,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 139.48 8473.3 15287 -6813.8 -6813.8 0.00019525 0.00028097 0.00059051 37482 2024-05-09 05:44:24,949 INFO [main.py:798]
{rank 0/128} MD step = 232100 step time: 00:00:00.347098 Performance: 31.390 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-09 05:44:34,875 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 140.26 8533.1 15373 -6839.7 -6839.7 0.00026668 0.00020954 0.00053336 37472 2024-05-09 05:45:10,236 INFO [main.py:798]
{rank 0/128} MD step = 232200 step time: 00:00:00.424565 Performance: 31.392 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-09 05:45:23,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 140.68 8601.7 15419 -6816.9 -6816.9 0.00020954 0.00020954 0.00028573 37499 2024-05-09 05:45:55,045 INFO [main.py:798]
{rank 0/128} MD step = 232300 step time: 00:00:00.391270 Performance: 31.395 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:46:08,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 141.37 8567.2 15494 -6927.3 -6927.3 0.00043812 0.00050479 0.00060956 37522 2024-05-09 05:46:45,415 INFO [main.py:798]
{rank 0/128} MD step = 232400 step time: 00:00:00.419187 Performance: 31.396 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:46:55,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 141.39 8666.5 15497 -6830.3 -6830.3 0.00011429 0.00040478 0.00030478 37542 2024-05-09 05:47:28,177 INFO [main.py:798]
{rank 0/128} MD step = 232500 step time: 00:00:00.380195 Performance: 31.399 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:47:43,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 140.67 8625.1 15418 -6792.6 -6792.6 0.00024763 0.00038097 0.00034764 37560 2024-05-09 05:48:16,728 INFO [main.py:798]
{rank 0/128} MD step = 232600 step time: 00:00:00.309785 Performance: 31.401 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:48:26,142 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 139.52 8424.1 15292 -6867.9 -6867.9 0.00041907 0.00020954 0.00051431 37574 2024-05-09 05:49:01,943 INFO [main.py:798]
{rank 0/128} MD step = 232700 step time: 00:00:00.441337 Performance: 31.403 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:49:12,565 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 141.94 8687.7 15557 -6869.5 -6869.5 0.00040955 0.00051431 0.00041907 37606 2024-05-09 05:49:48,261 INFO [main.py:798]
{rank 0/128} MD step = 232800 step time: 00:00:00.360343 Performance: 31.405 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-09 05:49:59,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 139.62 8461.9 15302 -6840.3 -6840.3 0.00030478 0.00045717 0.00051431 37615 2024-05-09 05:50:34,907 INFO [main.py:798]
{rank 0/128} MD step = 232900 step time: 00:00:00.405543 Performance: 31.407 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:50:46,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 139.87 8492.9 15330 -6836.8 -6836.8 0.00049527 0.00030478 0.00038097 37623 2024-05-09 05:51:19,689 INFO [main.py:798]
{rank 0/128} MD step = 233000 step time: 00:00:00.424181 Performance: 31.410 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:51:31,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 140.05 8517.7 15349 -6831.8 -6831.8 0.00015239 0.00049527 0.00047622 37629 2024-05-09 05:52:02,013 INFO [main.py:798]
{rank 0/128} MD step = 233100 step time: 00:00:00.264356 Performance: 31.413 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:52:13,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 140.88 8591 15440 -6849.3 -6849.3 0.00032859 0.00045717 0.00060956 37646 2024-05-09 05:52:48,116 INFO [main.py:798]
{rank 0/128} MD step = 233200 step time: 00:00:00.344376 Performance: 31.415 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:52:59,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 140.68 8570.5 15419 -6848 -6848 0.00043812 0.00055241 0.00053336 37664 2024-05-09 05:53:32,961 INFO [main.py:798]
{rank 0/128} MD step = 233300 step time: 00:00:00.289689 Performance: 31.417 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:53:43,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 138.49 8318.1 15179 -6860.5 -6860.5 0.00026668 0.00030478 0.00051431 37668 2024-05-09 05:54:18,524 INFO [main.py:798]
{rank 0/128} MD step = 233400 step time: 00:00:00.329281 Performance: 31.420 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:54:32,478 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 137.75 8298.4 15097 -6798.7 -6798.7 0.00022858 0.00033335 0.00048574 37717 2024-05-09 05:55:06,642 INFO [main.py:798]
{rank 0/128} MD step = 233500 step time: 00:00:00.310807 Performance: 31.421 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:55:21,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 139.22 8419.6 15259 -6839.6 -6839.6 0.00041907 0.00053336 0.00057146 37733 2024-05-09 05:55:57,397 INFO [main.py:798]
{rank 0/128} MD step = 233600 step time: 00:00:00.326651 Performance: 31.422 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-09 05:56:04,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 140.7 8599.2 15421 -6821.3 -6821.3 0.00034288 0.00034288 0.00045717 37751 2024-05-09 05:56:42,346 INFO [main.py:798]
{rank 0/128} MD step = 233700 step time: 00:00:00.454764 Performance: 31.425 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 05:56:54,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 141.33 8626.3 15490 -6863.5 -6863.5 0.00045717 0.00037145 0.00040002 37750 2024-05-09 05:57:26,788 INFO [main.py:798]
{rank 0/128} MD step = 233800 step time: 00:00:00.390542 Performance: 31.427 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 05:57:36,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 140.91 8611.5 15443 -6831.9 -6831.9 0.00041907 0.00057146 0.00038097 37762 2024-05-09 05:58:11,743 INFO [main.py:798]
{rank 0/128} MD step = 233900 step time: 00:00:00.381553 Performance: 31.430 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 05:58:37,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 138.5 8305.3 15180 -6874.4 -6874.4 0.00026668 0.00026668 0.00057146 37769 2024-05-09 05:59:12,449 INFO [main.py:798]
{rank 0/128} MD step = 234000 step time: 00:00:00.381954 Performance: 31.429 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 05:59:24,351 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 140.53 8478.4 15403 -6924.3 -6924.3 0.00041907 0.00045717 0.00049527 37785 2024-05-09 05:59:59,016 INFO [main.py:798]
{rank 0/128} MD step = 234100 step time: 00:00:00.341805 Performance: 31.431 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 06:00:10,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 138.84 8430.5 15217 -6786 -6786 0.00036193 0.00041907 0.00026668 37805 2024-05-09 06:00:44,889 INFO [main.py:798]
{rank 0/128} MD step = 234200 step time: 00:00:00.307709 Performance: 31.433 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-09 06:00:56,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 138.67 8343.7 15198 -6854.8 -6854.8 0.00043812 0.00038097 0.00058099 37823 2024-05-09 06:01:29,871 INFO [main.py:798]
{rank 0/128} MD step = 234300 step time: 00:00:00.328516 Performance: 31.435 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 06:01:44,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 139.64 8427.3 15305 -6877.7 -6877.7 0.0004286 0.00019049 0.00047622 37830 2024-05-09 06:02:16,791 INFO [main.py:798]
{rank 0/128} MD step = 234400 step time: 00:00:00.324042 Performance: 31.437 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 06:02:28,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 141.56 8686.8 15515 -6827.9 -6827.9 0.00030478 0.00022858 0.00049527 37826 2024-05-09 06:03:06,393 INFO [main.py:798]
{rank 0/128} MD step = 234500 step time: 00:00:00.376750 Performance: 31.439 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-09 06:03:18,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 140.26 8568.8 15373 -6804 -6804 0.00036669 0.0004286 0.00045717 37863 2024-05-09 06:03:51,236 INFO [main.py:798]
{rank 0/128} MD step = 234600 step time: 00:00:00.308100 Performance: 31.441 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:04:01,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 138.94 8311.9 15228 -6915.9 -6915.9 0.00051431 0.00034288 0.00045717 37883 2024-05-09 06:04:38,629 INFO [main.py:798]
{rank 0/128} MD step = 234700 step time: 00:00:00.421282 Performance: 31.443 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:04:49,631 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 140.88 8620.8 15441 -6820.3 -6820.3 0.00054289 0.00040002 0.00038097 37898 2024-05-09 06:05:18,249 INFO [main.py:798]
{rank 0/128} MD step = 234800 step time: 00:00:00.319066 Performance: 31.447 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:05:28,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 139.14 8468.7 15250 -6780.9 -6780.9 0.00049527 0.00051431 0.00057146 37906 2024-05-09 06:06:06,434 INFO [main.py:798]
{rank 0/128} MD step = 234900 step time: 00:00:00.388684 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:06:17,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 141.29 8668 15486 -6818.1 -6818.1 0.00053336 0.00049527 0.00049527 37926 2024-05-09 06:06:49,953 INFO [main.py:798]
{rank 0/128} MD step = 235000 step time: 00:00:00.352561 Performance: 31.451 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:06:59,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 137.94 8328.7 15118 -6789.2 -6789.2 0.00049527 0.00053336 0.00051431 37959 2024-05-09 06:07:36,143 INFO [main.py:798]
{rank 0/128} MD step = 235100 step time: 00:00:00.345931 Performance: 31.453 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:07:47,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 139.49 8359.4 15288 -6928.8 -6928.8 0.00030478 0.00038097 0.00030478 37954 2024-05-09 06:08:21,346 INFO [main.py:798]
{rank 0/128} MD step = 235200 step time: 00:00:00.364979 Performance: 31.456 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-09 06:08:33,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 140.39 8437.1 15387 -6949.8 -6949.8 0.00038097 0.00048574 0.00047622 37976 2024-05-09 06:09:03,710 INFO [main.py:798]
{rank 0/128} MD step = 235300 step time: 00:00:00.275394 Performance: 31.459 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:09:14,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 141.02 8589.6 15456 -6866.1 -6866.1 0.00030478 0.00049527 0.00044764 38010 2024-05-09 06:09:51,306 INFO [main.py:798]
{rank 0/128} MD step = 235400 step time: 00:00:00.336474 Performance: 31.460 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:10:03,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 141.32 8668.9 15489 -6819.9 -6819.9 0.00017144 0.00047622 0.00034288 38018 2024-05-09 06:10:40,431 INFO [main.py:798]
{rank 0/128} MD step = 235500 step time: 00:00:00.402525 Performance: 31.462 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:10:51,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 141.77 8740.5 15539 -6798 -6798 0.00043812 0.00033335 0.00053336 38042 2024-05-09 06:11:25,520 INFO [main.py:798]
{rank 0/128} MD step = 235600 step time: 00:00:00.381236 Performance: 31.464 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:11:38,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 139.81 8454.7 15324 -6869.2 -6869.2 0.00026668 0.00032383 0.00053336 38036 2024-05-09 06:12:11,412 INFO [main.py:798]
{rank 0/128} MD step = 235700 step time: 00:00:00.365575 Performance: 31.466 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:12:23,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 139.64 8410.1 15304 -6894.2 -6894.2 0.00038097 0.00041907 0.00049527 38054 2024-05-09 06:12:59,295 INFO [main.py:798]
{rank 0/128} MD step = 235800 step time: 00:00:00.375587 Performance: 31.468 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:13:10,693 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 139.35 8463.7 15273 -6809 -6809 0.00053336 0.00030478 0.00040002 38079 2024-05-09 06:13:45,802 INFO [main.py:798]
{rank 0/128} MD step = 235900 step time: 00:00:00.277237 Performance: 31.470 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:13:57,165 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 140.7 8538.2 15421 -6882.6 -6882.6 0.00041907 0.00026668 0.00045717 38101 2024-05-09 06:14:32,894 INFO [main.py:798]
{rank 0/128} MD step = 236000 step time: 00:00:00.406601 Performance: 31.472 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:14:44,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 140.91 8621.8 15444 -6822.5 -6822.5 0.00038097 0.00055241 0.00033335 38117 2024-05-09 06:15:18,818 INFO [main.py:798]
{rank 0/128} MD step = 236100 step time: 00:00:00.427187 Performance: 31.474 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-09 06:15:30,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 139.78 8493.1 15320 -6826.7 -6826.7 0.00019049 0.00038097 0.00045717 38117 2024-05-09 06:16:02,004 INFO [main.py:798]
{rank 0/128} MD step = 236200 step time: 00:00:00.407102 Performance: 31.477 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:16:13,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 140.05 8420.7 15349 -6928.4 -6928.4 0.00043812 0.00038097 0.00051431 38139 2024-05-09 06:16:49,040 INFO [main.py:798]
{rank 0/128} MD step = 236300 step time: 00:00:00.333252 Performance: 31.479 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:17:00,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 138.83 8395.6 15216 -6820.8 -6820.8 0.0004286 0.00048574 0.00053336 38149 2024-05-09 06:17:34,896 INFO [main.py:798]
{rank 0/128} MD step = 236400 step time: 00:00:00.332304 Performance: 31.481 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:17:44,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 138.91 8407.7 15225 -6817.1 -6817.1 0.00038097 0.00043812 0.00046193 38157 2024-05-09 06:18:14,069 INFO [main.py:798]
{rank 0/128} MD step = 236500 step time: 00:00:00.295237 Performance: 31.485 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:18:27,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 140.04 8453.6 15349 -6895.5 -6895.5 0.00026668 0.00047622 0.00038097 38200 2024-05-09 06:19:03,729 INFO [main.py:798]
{rank 0/128} MD step = 236600 step time: 00:00:00.363071 Performance: 31.486 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:19:15,237 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 141.49 8666 15507 -6841.1 -6841.1 0.00033335 0.00045717 0.00041907 38211 2024-05-09 06:19:50,773 INFO [main.py:798]
{rank 0/128} MD step = 236700 step time: 00:00:00.378868 Performance: 31.488 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:20:01,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 141.29 8703.2 15486 -6782.5 -6782.5 0.00040002 0.00030478 0.00059051 38235 2024-05-09 06:20:43,671 INFO [main.py:798]
{rank 0/128} MD step = 236800 step time: 00:00:00.344377 Performance: 31.489 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:20:55,429 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 139.77 8526.6 15319 -6792.5 -6792.5 0.00020954 0.00034288 0.00053813 38248 2024-05-09 06:21:30,273 INFO [main.py:798]
{rank 0/128} MD step = 236900 step time: 00:00:00.348565 Performance: 31.491 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-09 06:21:41,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 140.34 8510.6 15382 -6871.1 -6871.1 0.00037145 0.00043812 0.00058099 38237 2024-05-09 06:22:14,658 INFO [main.py:798]
{rank 0/128} MD step = 237000 step time: 00:00:00.335673 Performance: 31.493 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:22:32,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 139.39 8480.3 15277 -6796.8 -6796.8 0.00049527 0.00055241 0.00040002 38259 2024-05-09 06:23:08,381 INFO [main.py:798]
{rank 0/128} MD step = 237100 step time: 00:00:00.306802 Performance: 31.493 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:23:20,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 140.14 8500.7 15359 -6858.4 -6858.4 0.00048574 0.00040002 0.00049527 38290 2024-05-09 06:23:55,446 INFO [main.py:798]
{rank 0/128} MD step = 237200 step time: 00:00:00.417765 Performance: 31.495 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:24:06,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 140.43 8532.7 15392 -6858.9 -6858.9 0.00038097 0.00030478 0.00049527 38296 2024-05-09 06:24:37,270 INFO [main.py:798]
{rank 0/128} MD step = 237300 step time: 00:00:00.338499 Performance: 31.498 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:24:49,778 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 139.8 8446.3 15322 -6875.7 -6875.7 0.00045717 0.00030478 0.0004286 38308 2024-05-09 06:25:23,075 INFO [main.py:798]
{rank 0/128} MD step = 237400 step time: 00:00:00.384813 Performance: 31.501 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:25:35,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 140.31 8545.4 15379 -6833.3 -6833.3 0.00028573 0.00051431 0.00043812 38331 2024-05-09 06:26:07,317 INFO [main.py:798]
{rank 0/128} MD step = 237500 step time: 00:00:00.263834 Performance: 31.503 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:26:17,966 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 140.17 8486.2 15363 -6876.8 -6876.8 0.00049527 0.00015239 0.00038097 38326 2024-05-09 06:26:51,039 INFO [main.py:798]
{rank 0/128} MD step = 237600 step time: 00:00:00.334328 Performance: 31.506 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:27:02,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 139.82 8468.6 15325 -6856.3 -6856.3 0.00053336 0.00036193 0.00052384 38341 2024-05-09 06:27:37,554 INFO [main.py:798]
{rank 0/128} MD step = 237700 step time: 00:00:00.386757 Performance: 31.508 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-09 06:27:47,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 140.51 8532.3 15400 -6867.8 -6867.8 0.00036193 0.00032383 0.00059051 38348 2024-05-09 06:28:23,105 INFO [main.py:798]
{rank 0/128} MD step = 237800 step time: 00:00:00.316085 Performance: 31.510 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:28:34,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 140.72 8563.9 15423 -6859.2 -6859.2 0.00041907 0.00032383 0.00038097 38360 2024-05-09 06:29:11,454 INFO [main.py:798]
{rank 0/128} MD step = 237900 step time: 00:00:00.315691 Performance: 31.512 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:29:22,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 141.27 8619.8 15484 -6863.7 -6863.7 0.00041907 0.00041907 0.00055241 38393 2024-05-09 06:29:58,067 INFO [main.py:798]
{rank 0/128} MD step = 238000 step time: 00:00:00.370666 Performance: 31.514 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:30:10,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 137.74 8233.3 15097 -6863.7 -6863.7 0.00019049 0.00047622 0.00050479 38410 2024-05-09 06:30:48,344 INFO [main.py:798]
{rank 0/128} MD step = 238100 step time: 00:00:00.287647 Performance: 31.515 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:31:14,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 139.41 8466.1 15279 -6813.3 -6813.3 0.00044764 0.00038097 0.00055241 38423 2024-05-09 06:31:48,256 INFO [main.py:798]
{rank 0/128} MD step = 238200 step time: 00:00:00.389794 Performance: 31.514 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:32:02,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 141.59 8670.9 15519 -6847.9 -6847.9 0.00022858 0.00049527 0.00053336 38448 2024-05-09 06:32:33,628 INFO [main.py:798]
{rank 0/128} MD step = 238300 step time: 00:00:00.409341 Performance: 31.516 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-09 06:32:44,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 141.97 8736.4 15560 -6823.7 -6823.7 0.00045717 0.00046669 0.00057146 38443 2024-05-09 06:33:17,654 INFO [main.py:798]
{rank 0/128} MD step = 238400 step time: 00:00:00.332949 Performance: 31.518 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 06:33:28,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 139.41 8420.7 15279 -6858.3 -6858.3 0.00041907 0.00051431 0.0003143 38449 2024-05-09 06:34:05,789 INFO [main.py:798]
{rank 0/128} MD step = 238500 step time: 00:00:00.359912 Performance: 31.520 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 06:34:18,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 140.16 8508.5 15362 -6853.3 -6853.3 0.00040955 0.00034288 0.00055241 38459 2024-05-09 06:34:52,112 INFO [main.py:798]
{rank 0/128} MD step = 238600 step time: 00:00:00.342084 Performance: 31.522 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 06:35:04,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 140.03 8508.1 15348 -6839.8 -6839.8 0.00040002 0.00028573 0.00045717 38469 2024-05-09 06:35:36,105 INFO [main.py:798]
{rank 0/128} MD step = 238700 step time: 00:00:00.331012 Performance: 31.525 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 06:35:47,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 140.49 8636.8 15398 -6760.9 -6760.9 0.00043812 0.00051431 0.00052384 38514 2024-05-09 06:36:22,284 INFO [main.py:798]
{rank 0/128} MD step = 238800 step time: 00:00:00.349886 Performance: 31.527 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-09 06:36:32,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 138.98 8357 15233 -6875.5 -6875.5 0.00059051 0.00045717 0.00049527 38498 2024-05-09 06:37:09,892 INFO [main.py:798]
{rank 0/128} MD step = 238900 step time: 00:00:00.314959 Performance: 31.529 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:37:21,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 139.27 8403.1 15264 -6861.2 -6861.2 0.00038097 0.00040002 0.00049527 38521 2024-05-09 06:37:57,950 INFO [main.py:798]
{rank 0/128} MD step = 239000 step time: 00:00:00.350243 Performance: 31.530 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:38:08,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 140.24 8496.7 15371 -6874.1 -6874.1 0.00018572 0.00038097 0.00053336 38543 2024-05-09 06:38:53,462 INFO [main.py:798]
{rank 0/128} MD step = 239100 step time: 00:00:00.375336 Performance: 31.530 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:39:05,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 140.24 8496.9 15371 -6874.1 -6874.1 0.00022858 0.00040478 0.00034288 38560 2024-05-09 06:39:37,928 INFO [main.py:798]
{rank 0/128} MD step = 239200 step time: 00:00:00.358642 Performance: 31.532 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:39:55,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 138.38 8263.5 15166 -6902.6 -6902.6 0.00034288 0.00030478 0.00053336 38590 2024-05-09 06:40:31,182 INFO [main.py:798]
{rank 0/128} MD step = 239300 step time: 00:00:00.306088 Performance: 31.533 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:40:41,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 141.07 8591.9 15462 -6869.9 -6869.9 0.00034288 0.00034288 0.00045717 38602 2024-05-09 06:41:17,629 INFO [main.py:798]
{rank 0/128} MD step = 239400 step time: 00:00:00.267761 Performance: 31.535 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:41:27,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 138.51 8383.1 15181 -6797.8 -6797.8 0.00028573 0.00046669 0.00041907 38635 2024-05-09 06:42:05,982 INFO [main.py:798]
{rank 0/128} MD step = 239500 step time: 00:00:00.316038 Performance: 31.536 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:42:18,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 140.15 8567.7 15360 -6792.6 -6792.6 0.00026668 0.00053336 0.00049527 38650 2024-05-09 06:42:49,880 INFO [main.py:798]
{rank 0/128} MD step = 239600 step time: 00:00:00.372352 Performance: 31.539 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:43:08,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 142 8704 15563 -6859.5 -6859.5 0.00052384 0.00040002 0.00036193 38678 2024-05-09 06:43:45,936 INFO [main.py:798]
{rank 0/128} MD step = 239700 step time: 00:00:00.438946 Performance: 31.539 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:43:57,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 139.88 8442 15331 -6889.2 -6889.2 0.00040955 0.00038097 0.00057146 38677 2024-05-09 06:44:29,695 INFO [main.py:798]
{rank 0/128} MD step = 239800 step time: 00:00:00.270626 Performance: 31.541 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:44:40,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 139.7 8493.1 15311 -6818.4 -6818.4 0.00034288 0.00053336 0.00051431 38679 2024-05-09 06:45:18,784 INFO [main.py:798]
{rank 0/128} MD step = 239900 step time: 00:00:00.349360 Performance: 31.543 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:45:29,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 139.79 8485.8 15321 -6835.2 -6835.2 0.00034288 0.00026668 0.00041907 38701 2024-05-09 06:46:06,661 INFO [main.py:798]
{rank 0/128} MD step = 240000 step time: 00:00:00.361188 Performance: 31.544 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-09 06:46:18,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 139.74 8457.7 15316 -6858.1 -6858.1 0.00052384 0.00022858 0.00038097 38717 2024-05-09 06:46:56,163 INFO [main.py:798]
{rank 0/128} MD step = 240100 step time: 00:00:00.444085 Performance: 31.546 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:47:07,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 139.67 8425.5 15307 -6881.9 -6881.9 0.00032383 0.00053336 0.00053336 38760 2024-05-09 06:47:40,650 INFO [main.py:798]
{rank 0/128} MD step = 240200 step time: 00:00:00.360865 Performance: 31.548 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:47:53,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 138.98 8353.7 15233 -6879.2 -6879.2 0.00022858 0.00036193 0.00049527 38746 2024-05-09 06:48:26,310 INFO [main.py:798]
{rank 0/128} MD step = 240300 step time: 00:00:00.324128 Performance: 31.550 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:48:38,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 140.9 8609.9 15443 -6833.4 -6833.4 0.00038097 0.00028573 0.00064766 38787 2024-05-09 06:49:10,163 INFO [main.py:798]
{rank 0/128} MD step = 240400 step time: 00:00:00.382325 Performance: 31.553 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:49:22,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 138.38 8366.3 15166 -6799.8 -6799.8 0.00028573 0.00053336 0.00051431 38811 2024-05-09 06:49:56,393 INFO [main.py:798]
{rank 0/128} MD step = 240500 step time: 00:00:00.306424 Performance: 31.555 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:50:07,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 140.32 8544.2 15379 -6834.6 -6834.6 0.00034288 0.00034764 0.00058099 38823 2024-05-09 06:50:46,471 INFO [main.py:798]
{rank 0/128} MD step = 240600 step time: 00:00:00.415470 Performance: 31.556 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:50:58,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 141.26 8663.2 15482 -6818.9 -6818.9 0.00041907 0.00026668 0.0004286 38838 2024-05-09 06:51:32,764 INFO [main.py:798]
{rank 0/128} MD step = 240700 step time: 00:00:00.319805 Performance: 31.558 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-09 06:51:44,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 140.98 8596.6 15451 -6854.5 -6854.5 0.00030478 0.00053336 0.00041907 38833 2024-05-09 06:52:19,058 INFO [main.py:798]
{rank 0/128} MD step = 240800 step time: 00:00:00.303896 Performance: 31.560 ns/day 0.760 hours/ns 1.826 steps/s 2024-05-09 06:52:29,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 139.94 8507.6 15337 -6829.8 -6829.8 0.00049527 0.00040002 0.00055241 38856 2024-05-09 06:53:03,219 INFO [main.py:798]
{rank 0/128} MD step = 240900 step time: 00:00:00.301198 Performance: 31.563 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:53:14,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 140.59 8621.9 15409 -6787.3 -6787.3 0.00053336 0.00045717 0.00060956 38858 2024-05-09 06:53:51,264 INFO [main.py:798]
{rank 0/128} MD step = 241000 step time: 00:00:00.302400 Performance: 31.564 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:54:03,664 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 141.29 8659.4 15486 -6826.4 -6826.4 0.00045717 0.00034288 0.00049527 38846 2024-05-09 06:54:34,993 INFO [main.py:798]
{rank 0/128} MD step = 241100 step time: 00:00:00.299862 Performance: 31.567 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:54:46,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 140.51 8659.6 15400 -6740.2 -6740.2 0.00047622 0.00049527 0.00040002 38865 2024-05-09 06:55:23,763 INFO [main.py:798]
{rank 0/128} MD step = 241200 step time: 00:00:00.323576 Performance: 31.568 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:55:34,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 140.36 8577.8 15384 -6806 -6806 0.00038097 0.00041907 0.00048574 38910 2024-05-09 06:56:11,248 INFO [main.py:798]
{rank 0/128} MD step = 241300 step time: 00:00:00.313709 Performance: 31.570 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:56:23,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 142.75 8799.3 15645 -6845.8 -6845.8 0.00026668 0.00041907 0.0006667 38900 2024-05-09 06:56:57,713 INFO [main.py:798]
{rank 0/128} MD step = 241400 step time: 00:00:00.364370 Performance: 31.572 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:57:08,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 140.64 8611 15415 -6803.7 -6803.7 0.00029049 0.00024763 0.00041907 38900 2024-05-09 06:57:41,990 INFO [main.py:798]
{rank 0/128} MD step = 241500 step time: 00:00:00.404949 Performance: 31.575 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:57:53,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 139.58 8429.2 15298 -6868.4 -6868.4 0.00044764 0.00030478 0.00043812 38917 2024-05-09 06:58:26,258 INFO [main.py:798]
{rank 0/128} MD step = 241600 step time: 00:00:00.407855 Performance: 31.577 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-09 06:58:37,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 139.34 8342.8 15272 -6929 -6929 0.00033335 0.00030478 0.00049527 38941 2024-05-09 06:59:10,567 INFO [main.py:798]
{rank 0/128} MD step = 241700 step time: 00:00:00.302404 Performance: 31.580 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 06:59:21,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 141.64 8730.5 15524 -6793.5 -6793.5 0.0003905 0.00038097 0.00048098 38966 2024-05-09 06:59:58,691 INFO [main.py:798]
{rank 0/128} MD step = 241800 step time: 00:00:00.298924 Performance: 31.581 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:00:07,986 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 140.36 8596 15384 -6787.8 -6787.8 0.00049527 0.00030478 0.00051431 38999 2024-05-09 07:00:44,142 INFO [main.py:798]
{rank 0/128} MD step = 241900 step time: 00:00:00.380999 Performance: 31.583 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:00:55,748 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 139.47 8498.8 15286 -6787.3 -6787.3 0.00038097 0.00038097 0.00041907 39018 2024-05-09 07:01:29,714 INFO [main.py:798]
{rank 0/128} MD step = 242000 step time: 00:00:00.463678 Performance: 31.586 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:01:40,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 139.64 8564.3 15304 -6740 -6740 0.00019049 0.00045717 0.00053336 39033 2024-05-09 07:02:12,972 INFO [main.py:798]
{rank 0/128} MD step = 242100 step time: 00:00:00.311275 Performance: 31.588 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:02:40,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 140.46 8571.2 15394 -6823.1 -6823.1 0.00043812 0.00060956 0.00049527 39044 2024-05-09 07:03:13,072 INFO [main.py:798]
{rank 0/128} MD step = 242200 step time: 00:00:00.410188 Performance: 31.587 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:03:24,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 140.61 8542.8 15411 -6868.6 -6868.6 0.00038097 0.00030478 0.00030478 39065 2024-05-09 07:04:02,897 INFO [main.py:798]
{rank 0/128} MD step = 242300 step time: 00:00:00.341198 Performance: 31.588 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:04:16,584 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 138.93 8387.3 15227 -6839.2 -6839.2 0.00057146 0.00030478 0.00056194 39090 2024-05-09 07:04:50,170 INFO [main.py:798]
{rank 0/128} MD step = 242400 step time: 00:00:00.322803 Performance: 31.590 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:05:00,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 140.43 8541.3 15391 -6850 -6850 0.00052384 0.00028573 0.00051431 39107 2024-05-09 07:05:33,621 INFO [main.py:798]
{rank 0/128} MD step = 242500 step time: 00:00:00.392885 Performance: 31.593 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:05:45,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 139.86 8488.4 15328 -6839.9 -6839.9 0.00026668 0.00049527 0.00030478 39129 2024-05-09 07:06:18,747 INFO [main.py:798]
{rank 0/128} MD step = 242600 step time: 00:00:00.368674 Performance: 31.595 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-09 07:06:30,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 138.79 8302.6 15211 -6908.5 -6908.5 0.00053336 0.00024763 0.00049527 39120 2024-05-09 07:07:04,973 INFO [main.py:798]
{rank 0/128} MD step = 242700 step time: 00:00:00.295532 Performance: 31.597 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-09 07:07:15,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 139.12 8477.3 15247 -6769.9 -6769.9 0.00049527 0.00040002 0.00041907 39150 2024-05-09 07:07:51,285 INFO [main.py:798]
{rank 0/128} MD step = 242800 step time: 00:00:00.315923 Performance: 31.599 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-09 07:08:01,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 139.98 8477.7 15342 -6864.1 -6864.1 0.00040002 0.00040002 0.00053336 39147 2024-05-09 07:08:39,748 INFO [main.py:798]
{rank 0/128} MD step = 242900 step time: 00:00:00.370507 Performance: 31.600 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:08:50,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 141.03 8635.8 15457 -6821.3 -6821.3 0.00027621 0.00034288 0.00034288 39160 2024-05-09 07:09:23,500 INFO [main.py:798]
{rank 0/128} MD step = 243000 step time: 00:00:00.366665 Performance: 31.603 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:09:34,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 140.12 8431.6 15358 -6926.2 -6926.2 0.00026668 0.00022858 0.00059051 39189 2024-05-09 07:10:08,031 INFO [main.py:798]
{rank 0/128} MD step = 243100 step time: 00:00:00.353919 Performance: 31.605 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:10:19,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 137.79 8230.7 15102 -6871.5 -6871.5 0.00041907 0.0004286 0.00053336 39200 2024-05-09 07:10:50,547 INFO [main.py:798]
{rank 0/128} MD step = 243200 step time: 00:00:00.316420 Performance: 31.608 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:11:04,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 138.91 8424.9 15224 -6799.6 -6799.6 0.00038097 0.00028573 0.00051431 39241 2024-05-09 07:11:38,564 INFO [main.py:798]
{rank 0/128} MD step = 243300 step time: 00:00:00.336513 Performance: 31.610 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:11:53,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 140.59 8592.8 15409 -6816.5 -6816.5 0.00056194 0.00037145 0.00045717 39231 2024-05-09 07:12:26,492 INFO [main.py:798]
{rank 0/128} MD step = 243400 step time: 00:00:00.322087 Performance: 31.611 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:12:38,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 139.74 8519.6 15316 -6796.4 -6796.4 0.00019049 0.00040002 0.00076195 39263 2024-05-09 07:13:16,056 INFO [main.py:798]
{rank 0/128} MD step = 243500 step time: 00:00:00.361107 Performance: 31.613 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:13:26,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 140.75 8637.1 15426 -6789.3 -6789.3 0.00034288 0.00038097 0.00053336 39282 2024-05-09 07:14:09,900 INFO [main.py:798]
{rank 0/128} MD step = 243600 step time: 00:00:00.454324 Performance: 31.613 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-09 07:14:21,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 139.35 8413.4 15273 -6859.1 -6859.1 0.00045717 0.00030478 0.00041907 39269 2024-05-09 07:14:54,948 INFO [main.py:798]
{rank 0/128} MD step = 243700 step time: 00:00:00.347089 Performance: 31.615 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:15:07,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 141.63 8651.1 15522 -6871.1 -6871.1 0.00045717 0.00043812 0.00043812 39292 2024-05-09 07:15:37,158 INFO [main.py:798]
{rank 0/128} MD step = 243800 step time: 00:00:00.300476 Performance: 31.618 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:15:48,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 139.39 8490.3 15277 -6786.7 -6786.7 0.00052384 0.00053336 0.00051431 39340 2024-05-09 07:16:25,302 INFO [main.py:798]
{rank 0/128} MD step = 243900 step time: 00:00:00.394884 Performance: 31.620 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:16:40,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 139.65 8415.2 15306 -6890.9 -6890.9 0.00022858 0.00034288 0.00053336 39367 2024-05-09 07:17:15,003 INFO [main.py:798]
{rank 0/128} MD step = 244000 step time: 00:00:00.403913 Performance: 31.621 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:17:25,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 140.2 8552.4 15366 -6814.1 -6814.1 0.00030478 0.00047622 0.00028573 39367 2024-05-09 07:17:54,821 INFO [main.py:798]
{rank 0/128} MD step = 244100 step time: 00:00:00.293813 Performance: 31.624 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:18:02,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 138.84 8428 15217 -6788.8 -6788.8 0.00022858 0.00049527 0.00040002 39393 2024-05-09 07:18:41,920 INFO [main.py:798]
{rank 0/128} MD step = 244200 step time: 00:00:00.361018 Performance: 31.626 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:18:53,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 140.1 8430.8 15355 -6924 -6924 0.00022858 0.00019049 0.00047622 39422 2024-05-09 07:19:25,886 INFO [main.py:798]
{rank 0/128} MD step = 244300 step time: 00:00:00.334577 Performance: 31.629 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:19:36,441 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 141.81 8747.7 15543 -6795.2 -6795.2 0.00026668 0.00034288 0.00051431 39433 2024-05-09 07:20:11,355 INFO [main.py:798]
{rank 0/128} MD step = 244400 step time: 00:00:00.309948 Performance: 31.631 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-09 07:20:22,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 141.67 8697.1 15527 -6829.8 -6829.8 0.0003524 0.00041907 0.00041907 39433 2024-05-09 07:20:58,829 INFO [main.py:798]
{rank 0/128} MD step = 244500 step time: 00:00:00.335446 Performance: 31.632 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:21:09,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 139.08 8346.9 15244 -6896.8 -6896.8 0.00034288 0.00043812 0.00059051 39452 2024-05-09 07:21:44,556 INFO [main.py:798]
{rank 0/128} MD step = 244600 step time: 00:00:00.289139 Performance: 31.635 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:21:55,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 140.34 8507.1 15382 -6874.6 -6874.6 0.00030478 0.00049527 0.00033335 39498 2024-05-09 07:22:31,129 INFO [main.py:798]
{rank 0/128} MD step = 244700 step time: 00:00:00.289944 Performance: 31.636 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:22:41,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 140.23 8501 15369 -6868.2 -6868.2 0.00045717 0.00022858 0.00053336 39496 2024-05-09 07:23:23,352 INFO [main.py:798]
{rank 0/128} MD step = 244800 step time: 00:00:00.379775 Performance: 31.637 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:23:33,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 139.83 8437.4 15325 -6888.1 -6888.1 0.00041907 0.00032383 0.00060956 39512 2024-05-09 07:24:10,229 INFO [main.py:798]
{rank 0/128} MD step = 244900 step time: 00:00:00.360970 Performance: 31.639 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:24:21,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 139.43 8346.3 15282 -6935.4 -6935.4 0.00053336 0.00020001 0.00053336 39519 2024-05-09 07:24:59,095 INFO [main.py:798]
{rank 0/128} MD step = 245000 step time: 00:00:00.361404 Performance: 31.640 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-09 07:25:09,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 139.98 8503.2 15342 -6838.4 -6838.4 0.00043812 0.00043812 0.00049527 39571 2024-05-09 07:25:45,004 INFO [main.py:798]
{rank 0/128} MD step = 245100 step time: 00:00:00.421393 Performance: 31.642 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 07:26:00,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 139.9 8577.8 15333 -6755.6 -6755.6 0.00034288 0.00038097 0.00064766 39568 2024-05-09 07:26:29,503 INFO [main.py:798]
{rank 0/128} MD step = 245200 step time: 00:00:00.292634 Performance: 31.645 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 07:26:42,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 142.2 8665.9 15585 -6919.4 -6919.4 0.00040002 0.00038097 0.00045717 39578 2024-05-09 07:27:18,030 INFO [main.py:798]
{rank 0/128} MD step = 245300 step time: 00:00:00.426034 Performance: 31.646 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 07:27:30,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 139.02 8405.6 15237 -6831.3 -6831.3 0.00053336 0.00038097 0.00045717 39622 2024-05-09 07:28:06,001 INFO [main.py:798]
{rank 0/128} MD step = 245400 step time: 00:00:00.464439 Performance: 31.648 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-09 07:28:20,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 137.85 8199.8 15108 -6908.4 -6908.4 0.00036193 0.00040002 0.00053336 39609 2024-05-09 07:28:57,252 INFO [main.py:798]
{rank 0/128} MD step = 245500 step time: 00:00:00.369127 Performance: 31.648 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:29:09,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 140.06 8446.8 15351 -6903.7 -6903.7 0.00049527 0.00019049 0.00058099 39644 2024-05-09 07:29:45,849 INFO [main.py:798]
{rank 0/128} MD step = 245600 step time: 00:00:00.384337 Performance: 31.650 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:29:57,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 137.55 8241.3 15076 -6834.5 -6834.5 0.00041907 0.00057146 0.00047622 39654 2024-05-09 07:30:31,538 INFO [main.py:798]
{rank 0/128} MD step = 245700 step time: 00:00:00.296779 Performance: 31.652 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:30:43,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 140.45 8469.8 15393 -6923.3 -6923.3 0.00045717 0.00041907 0.00059051 39674 2024-05-09 07:31:19,220 INFO [main.py:798]
{rank 0/128} MD step = 245800 step time: 00:00:00.316271 Performance: 31.654 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:31:31,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 139.8 8417.7 15322 -6904 -6904 0.0003905 0.00056194 0.00055241 39702 2024-05-09 07:32:07,466 INFO [main.py:798]
{rank 0/128} MD step = 245900 step time: 00:00:00.347570 Performance: 31.655 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:32:18,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 139.81 8479.3 15323 -6844 -6844 0.00024763 0.00030478 0.00045717 39704 2024-05-09 07:32:54,721 INFO [main.py:798]
{rank 0/128} MD step = 246000 step time: 00:00:00.321982 Performance: 31.657 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:33:08,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 138.21 8303.9 15148 -6844.3 -6844.3 0.00038097 0.00049527 0.00041907 39762 2024-05-09 07:33:44,296 INFO [main.py:798]
{rank 0/128} MD step = 246100 step time: 00:00:00.362165 Performance: 31.658 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:33:56,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 140.49 8519 15398 -6878.5 -6878.5 0.00030478 0.00045717 0.00030478 39752 2024-05-09 07:34:29,705 INFO [main.py:798]
{rank 0/128} MD step = 246200 step time: 00:00:00.275687 Performance: 31.660 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:34:39,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 141.48 8614.9 15506 -6890.9 -6890.9 0 0.00045717 0.00040002 39777 2024-05-09 07:35:11,627 INFO [main.py:798]
{rank 0/128} MD step = 246300 step time: 00:00:00.345617 Performance: 31.663 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-09 07:35:22,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 140.18 8550.1 15364 -6813.7 -6813.7 0.00045717 0.00026668 0.00068575 39808 2024-05-09 07:35:55,346 INFO [main.py:798]
{rank 0/128} MD step = 246400 step time: 00:00:00.275823 Performance: 31.666 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:36:06,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 140.39 8546.2 15387 -6840.7 -6840.7 0.00045717 0.00019049 0.00041907 39825 2024-05-09 07:36:43,384 INFO [main.py:798]
{rank 0/128} MD step = 246500 step time: 00:00:00.303238 Performance: 31.667 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:36:55,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 140.26 8537.1 15373 -6836 -6836 0.00028573 0.00026668 0.00053336 39837 2024-05-09 07:37:31,097 INFO [main.py:798]
{rank 0/128} MD step = 246600 step time: 00:00:00.321681 Performance: 31.669 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:37:42,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 140.13 8559.9 15358 -6798.2 -6798.2 0.00045717 0.00064766 0.00045717 39880 2024-05-09 07:38:16,950 INFO [main.py:798]
{rank 0/128} MD step = 246700 step time: 00:00:00.323940 Performance: 31.671 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:38:28,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 140.51 8510.6 15400 -6889.1 -6889.1 0.00034288 0.00045717 0.00016191 39870 2024-05-09 07:39:03,825 INFO [main.py:798]
{rank 0/128} MD step = 246800 step time: 00:00:00.314749 Performance: 31.673 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:39:13,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 141.25 8692.5 15481 -6788.4 -6788.4 0.00030478 0.00053336 0.00055241 39896 2024-05-09 07:39:45,717 INFO [main.py:798]
{rank 0/128} MD step = 246900 step time: 00:00:00.323698 Performance: 31.676 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:39:57,938 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 141.17 8584.4 15473 -6888.5 -6888.5 0.00022858 0.00041907 0.00049527 39898 2024-05-09 07:40:34,495 INFO [main.py:798]
{rank 0/128} MD step = 247000 step time: 00:00:00.345103 Performance: 31.677 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:40:47,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 139.01 8440 15236 -6795.7 -6795.7 0.00022858 0.00053336 0.00049527 39929 2024-05-09 07:41:20,816 INFO [main.py:798]
{rank 0/128} MD step = 247100 step time: 00:00:00.278765 Performance: 31.679 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:41:43,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 142.17 8652 15582 -6929.9 -6929.9 0.00034288 7.6195e-05 0.00041907 39935 2024-05-09 07:42:17,296 INFO [main.py:798]
{rank 0/128} MD step = 247200 step time: 00:00:00.313264 Performance: 31.679 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:42:30,168 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 138.33 8309.6 15161 -6851.3 -6851.3 0.00024763 0.00028573 0.00051431 39958 2024-05-09 07:43:03,500 INFO [main.py:798]
{rank 0/128} MD step = 247300 step time: 00:00:00.308633 Performance: 31.681 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-09 07:43:13,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 139.75 8451.1 15317 -6866.2 -6866.2 0.00038097 0.00053336 0.00040955 39992 2024-05-09 07:43:44,344 INFO [main.py:798]
{rank 0/128} MD step = 247400 step time: 00:00:00.356998 Performance: 31.684 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:43:57,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 140.03 8411.4 15347 -6935.8 -6935.8 0.00041907 0.00043812 0.00060956 39993 2024-05-09 07:44:32,016 INFO [main.py:798]
{rank 0/128} MD step = 247500 step time: 00:00:00.302983 Performance: 31.685 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:44:43,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 139.47 8395.6 15286 -6890.2 -6890.2 0.00034288 0.00034288 0.00041907 39987 2024-05-09 07:45:20,655 INFO [main.py:798]
{rank 0/128} MD step = 247600 step time: 00:00:00.325928 Performance: 31.687 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:45:31,191 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 140.22 8517 15368 -6850.9 -6850.9 0.00045717 0.00057146 0.00049527 40021 2024-05-09 07:46:07,097 INFO [main.py:798]
{rank 0/128} MD step = 247700 step time: 00:00:00.341867 Performance: 31.689 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:46:13,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 139.55 8450.7 15294 -6843.8 -6843.8 0.00045717 0.00051431 0.00045717 40045 2024-05-09 07:46:51,873 INFO [main.py:798]
{rank 0/128} MD step = 247800 step time: 00:00:00.348950 Performance: 31.691 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:47:04,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 142.42 8731.8 15609 -6877.2 -6877.2 0.00033335 0.00076195 0.00040002 40076 2024-05-09 07:47:36,139 INFO [main.py:798]
{rank 0/128} MD step = 247900 step time: 00:00:00.279826 Performance: 31.693 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:47:47,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 137.79 8349 15102 -6752.7 -6752.7 0.00038097 0.00028573 0.00049527 40084 2024-05-09 07:48:23,065 INFO [main.py:798]
{rank 0/128} MD step = 248000 step time: 00:00:00.316365 Performance: 31.695 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:48:33,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 138.82 8353.5 15215 -6861.3 -6861.3 0.00054289 0.00045717 0.00055241 40096 2024-05-09 07:49:08,495 INFO [main.py:798]
{rank 0/128} MD step = 248100 step time: 00:00:00.344553 Performance: 31.697 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:49:20,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 140.81 8560.1 15433 -6872.7 -6872.7 0.00034288 0.00038097 0.00057146 40117 2024-05-09 07:49:51,832 INFO [main.py:798]
{rank 0/128} MD step = 248200 step time: 00:00:00.325010 Performance: 31.700 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-09 07:50:03,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 140.6 8531.1 15410 -6878.5 -6878.5 0.00041907 0.00041907 0.00049527 40119 2024-05-09 07:50:39,300 INFO [main.py:798]
{rank 0/128} MD step = 248300 step time: 00:00:00.293695 Performance: 31.702 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:50:49,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 140.54 8556.9 15404 -6846.7 -6846.7 9.5243e-05 0.00053336 0.00032383 40185 2024-05-09 07:51:30,945 INFO [main.py:798]
{rank 0/128} MD step = 248400 step time: 00:00:00.329925 Performance: 31.702 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:51:43,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 139.98 8429.8 15341 -6911.7 -6911.7 0.00053336 0.00030478 0.00053336 40182 2024-05-09 07:52:15,825 INFO [main.py:798]
{rank 0/128} MD step = 248500 step time: 00:00:00.320268 Performance: 31.704 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:52:27,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 140.16 8609.8 15361 -6751.5 -6751.5 0.00034288 0.00015239 0.00055241 40186 2024-05-09 07:53:04,704 INFO [main.py:798]
{rank 0/128} MD step = 248600 step time: 00:00:00.344538 Performance: 31.706 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:53:15,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 139.33 8417.5 15271 -6853.7 -6853.7 0.00038097 0.00026668 0.00053336 40214 2024-05-09 07:53:50,754 INFO [main.py:798]
{rank 0/128} MD step = 248700 step time: 00:00:00.296110 Performance: 31.708 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:54:01,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 138.94 8324.9 15228 -6903.1 -6903.1 0.00053336 0.00033335 0.00038097 40208 2024-05-09 07:54:38,760 INFO [main.py:798]
{rank 0/128} MD step = 248800 step time: 00:00:00.384077 Performance: 31.709 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:54:48,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 138.2 8341.3 15147 -6805.6 -6805.6 0.00032383 0.00015239 0.00048098 40224 2024-05-09 07:55:22,275 INFO [main.py:798]
{rank 0/128} MD step = 248900 step time: 00:00:00.347226 Performance: 31.712 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:55:32,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 139.36 8397.1 15274 -6876.9 -6876.9 0.00045717 0.00049527 0.00068575 40269 2024-05-09 07:56:06,447 INFO [main.py:798]
{rank 0/128} MD step = 249000 step time: 00:00:00.365973 Performance: 31.714 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:56:18,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 140.35 8531.8 15382 -6850.3 -6850.3 0.00045717 0.00030478 0.00053336 40252 2024-05-09 07:56:48,996 INFO [main.py:798]
{rank 0/128} MD step = 249100 step time: 00:00:00.343007 Performance: 31.717 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:57:10,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 141.51 8668.2 15510 -6842 -6842 0.00030478 0.00041907 0.00057146 40286 2024-05-09 07:57:45,163 INFO [main.py:798]
{rank 0/128} MD step = 249200 step time: 00:00:00.421204 Performance: 31.717 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-09 07:57:58,120 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 139.01 8378.5 15236 -6857 -6857 0.00036193 0.00053336 0.00064766 40300 2024-05-09 07:58:32,392 INFO [main.py:798]
{rank 0/128} MD step = 249300 step time: 00:00:00.424899 Performance: 31.718 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 07:58:43,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 138.62 8376.7 15193 -6816.5 -6816.5 0.00022858 0.00040955 0.00034288 40312 2024-05-09 07:59:14,224 INFO [main.py:798]
{rank 0/128} MD step = 249400 step time: 00:00:00.303254 Performance: 31.721 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 07:59:25,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 141 8625.8 15454 -6828.5 -6828.5 0.00038097 0.00030478 0.00057146 40325 2024-05-09 08:00:00,698 INFO [main.py:798]
{rank 0/128} MD step = 249500 step time: 00:00:00.310919 Performance: 31.723 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-09 08:00:10,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 140.67 8604.4 15417 -6812.9 -6812.9 0.00045717 0.00017144 0.00045717 40335 2024-05-09 08:00:41,774 INFO [main.py:798]
{rank 0/128} MD step = 249600 step time: 00:00:00.390125 Performance: 31.726 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:00:48,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 139.81 8593.7 15323 -6729.2 -6729.2 0.00030478 0.00053336 0.00032383 40397 2024-05-09 08:01:26,522 INFO [main.py:798]
{rank 0/128} MD step = 249700 step time: 00:00:00.289874 Performance: 31.729 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:01:37,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 139.03 8426 15238 -6812.2 -6812.2 0.00055241 0.00041907 0.00055241 40388 2024-05-09 08:02:19,131 INFO [main.py:798]
{rank 0/128} MD step = 249800 step time: 00:00:00.316514 Performance: 31.729 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:02:29,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 140.52 8578.3 15401 -6823.1 -6823.1 0.00037145 0.00045717 0.00053336 40397 2024-05-09 08:03:10,131 INFO [main.py:798]
{rank 0/128} MD step = 249900 step time: 00:00:00.370190 Performance: 31.730 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:03:20,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 140.85 8552 15437 -6885.5 -6885.5 0.00043812 0.00025716 0.00038097 40396 2024-05-09 08:03:55,988 INFO [main.py:798]
{rank 0/128} MD step = 250000 step time: 00:00:00.391316 Performance: 31.732 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:04:05,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 140.78 8582.3 15429 -6847 -6847 0.00038097 0.00030478 0.00045717 40437 2024-05-09 08:04:38,011 INFO [main.py:798]
{rank 0/128} MD step = 250100 step time: 00:00:00.290288 Performance: 31.735 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-09 08:04:51,255 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 138.38 8324.1 15167 -6842.9 -6842.9 0.00028573 0.00045717 0.00047622 40448 2024-05-09 08:05:27,735 INFO [main.py:798]
{rank 0/128} MD step = 250200 step time: 00:00:00.363325 Performance: 31.736 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:05:39,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 138.26 8315.3 15153 -6838.1 -6838.1 0.00015239 0.00038097 0.00064766 40474 2024-05-09 08:06:13,490 INFO [main.py:798]
{rank 0/128} MD step = 250300 step time: 00:00:00.391362 Performance: 31.738 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:06:28,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 139.27 8434.7 15264 -6829 -6829 0.00059051 0.00030478 0.00049527 40498 2024-05-09 08:06:58,796 INFO [main.py:798]
{rank 0/128} MD step = 250400 step time: 00:00:00.380119 Performance: 31.740 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:07:12,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 140.29 8477.2 15376 -6899.2 -6899.2 0.0003905 0.00034288 0.00043812 40500 2024-05-09 08:07:46,973 INFO [main.py:798]
{rank 0/128} MD step = 250500 step time: 00:00:00.259283 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:07:56,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 140.92 8577 15445 -6868.2 -6868.2 0.00045717 0.00028573 0.00030478 40535 2024-05-09 08:08:37,547 INFO [main.py:798]
{rank 0/128} MD step = 250600 step time: 00:00:00.273939 Performance: 31.742 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:08:52,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 142.67 8796.6 15637 -6840.1 -6840.1 0.0003143 0.00038097 0.00040002 40559 2024-05-09 08:09:24,826 INFO [main.py:798]
{rank 0/128} MD step = 250700 step time: 00:00:00.331099 Performance: 31.744 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:09:36,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 140.78 8700.3 15430 -6729.5 -6729.5 0.00045717 0.0003143 0.00043812 40587 2024-05-09 08:10:13,093 INFO [main.py:798]
{rank 0/128} MD step = 250800 step time: 00:00:00.329530 Performance: 31.745 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:10:26,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 137.61 8287.9 15083 -6794.9 -6794.9 0.00049527 0.00038097 0.00053336 40588 2024-05-09 08:11:04,481 INFO [main.py:798]
{rank 0/128} MD step = 250900 step time: 00:00:00.320261 Performance: 31.746 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:11:16,502 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 140.51 8487.3 15401 -6913.3 -6913.3 0.00045717 0.00030478 0.00038097 40623 2024-05-09 08:11:54,333 INFO [main.py:798]
{rank 0/128} MD step = 251000 step time: 00:00:00.389643 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:12:07,330 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 138.81 8416.1 15213 -6797.2 -6797.2 0.0003524 0.00045717 0.00049527 40627 2024-05-09 08:12:39,532 INFO [main.py:798]
{rank 0/128} MD step = 251100 step time: 00:00:00.256237 Performance: 31.749 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:12:50,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 142.59 8725.1 15628 -6903.1 -6903.1 0.00030478 0.00034288 0.00041907 40671 2024-05-09 08:13:24,857 INFO [main.py:798]
{rank 0/128} MD step = 251200 step time: 00:00:01.311636 Performance: 31.751 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-09 08:13:36,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 139.48 8479.7 15287 -6807.1 -6807.1 0.00011429 0.00037145 0.00040002 40678 2024-05-09 08:14:12,048 INFO [main.py:798]
{rank 0/128} MD step = 251300 step time: 00:00:00.352574 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:14:23,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 137.57 8241 15077 -6836.3 -6836.3 0.00036193 0.00033335 0.00041907 40699 2024-05-09 08:14:59,286 INFO [main.py:798]
{rank 0/128} MD step = 251400 step time: 00:00:00.386112 Performance: 31.755 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:15:12,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 138.38 8280.6 15167 -6885.9 -6885.9 0.00060956 0.00045717 0.00038097 40709 2024-05-09 08:15:46,260 INFO [main.py:798]
{rank 0/128} MD step = 251500 step time: 00:00:00.391617 Performance: 31.756 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:15:59,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 139.1 8372.4 15245 -6873.1 -6873.1 0.00030478 0.00041907 0.00045717 40734 2024-05-09 08:16:31,965 INFO [main.py:798]
{rank 0/128} MD step = 251600 step time: 00:00:00.342715 Performance: 31.759 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:16:48,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 142.26 8743.7 15591 -6847.7 -6847.7 0.00057146 0.00045717 0.00053336 40754 2024-05-09 08:17:23,694 INFO [main.py:798]
{rank 0/128} MD step = 251700 step time: 00:00:00.313099 Performance: 31.759 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:17:34,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 140.48 8515.6 15397 -6881.2 -6881.2 0.00045717 0.00038097 0.00076195 40769 2024-05-09 08:18:10,007 INFO [main.py:798]
{rank 0/128} MD step = 251800 step time: 00:00:00.378948 Performance: 31.761 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:18:22,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 140.98 8579.1 15451 -6872.3 -6872.3 0.00038097 0.00040002 0.00038097 40784 2024-05-09 08:18:54,727 INFO [main.py:798]
{rank 0/128} MD step = 251900 step time: 00:00:00.391606 Performance: 31.763 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:19:06,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 138.63 8367 15193 -6826.5 -6826.5 0.00038097 0.00047622 0.00049527 40817 2024-05-09 08:19:40,014 INFO [main.py:798]
{rank 0/128} MD step = 252000 step time: 00:00:00.430503 Performance: 31.765 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:20:07,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 142.08 8670.5 15572 -6901.4 -6901.4 0.00026668 0.00041907 0.00049527 40800 2024-05-09 08:20:42,434 INFO [main.py:798]
{rank 0/128} MD step = 252100 step time: 00:00:00.476774 Performance: 31.764 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:20:55,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 140.71 8539.4 15422 -6883 -6883 0.00038097 0.00026668 0.00043812 40812 2024-05-09 08:21:26,771 INFO [main.py:798]
{rank 0/128} MD step = 252200 step time: 00:00:00.318158 Performance: 31.766 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-09 08:21:37,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 139.29 8373.4 15267 -6893.5 -6893.5 0.00051908 0.00053336 0.00053336 40836 2024-05-09 08:22:11,690 INFO [main.py:798]
{rank 0/128} MD step = 252300 step time: 00:00:00.401254 Performance: 31.768 ns/day 0.755 hours/ns 1.838 steps/s 2024-05-09 08:22:26,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 138.66 8428.4 15197 -6768.6 -6768.6 0.00040002 0.0003524 0.00034288 40838 2024-05-09 08:23:00,587 INFO [main.py:798]
{rank 0/128} MD step = 252400 step time: 00:00:00.409001 Performance: 31.769 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:23:15,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 140.44 8598.2 15392 -6794.3 -6794.3 0.00026668 0.00053336 0.00030478 40903 2024-05-09 08:23:48,813 INFO [main.py:798]
{rank 0/128} MD step = 252500 step time: 00:00:00.415899 Performance: 31.771 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:23:59,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 139.45 8356.9 15284 -6927.1 -6927.1 0.00036193 0.00036193 0.00051431 40887 2024-05-09 08:24:32,325 INFO [main.py:798]
{rank 0/128} MD step = 252600 step time: 00:00:00.328037 Performance: 31.773 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:24:45,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 138.78 8374.1 15211 -6836.5 -6836.5 0.00048574 0.00032383 0.00033811 40922 2024-05-09 08:25:19,304 INFO [main.py:798]
{rank 0/128} MD step = 252700 step time: 00:00:00.281157 Performance: 31.775 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:25:31,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 139.13 8353.7 15249 -6894.8 -6894.8 0.00049527 0.00038097 0.00036193 40903 2024-05-09 08:26:05,552 INFO [main.py:798]
{rank 0/128} MD step = 252800 step time: 00:00:00.306561 Performance: 31.777 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:26:17,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 139.89 8561.6 15332 -6770.9 -6770.9 0.00057146 0.00038097 0.00045717 40924 2024-05-09 08:26:53,693 INFO [main.py:798]
{rank 0/128} MD step = 252900 step time: 00:00:00.329706 Performance: 31.778 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:27:05,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 140.25 8530.3 15371 -6841.1 -6841.1 0.00049527 0.00040002 0.00061908 40940 2024-05-09 08:27:37,021 INFO [main.py:798]
{rank 0/128} MD step = 253000 step time: 00:00:00.258563 Performance: 31.781 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:27:47,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 139.51 8535.4 15291 -6755.1 -6755.1 0.00038097 0.00048574 0.00068575 40962 2024-05-09 08:28:30,983 INFO [main.py:798]
{rank 0/128} MD step = 253100 step time: 00:00:00.258488 Performance: 31.781 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:28:47,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 140.48 8739.8 15396 -6656.6 -6656.6 0.0003905 0.00043812 0.00041907 40982 2024-05-09 08:29:25,450 INFO [main.py:798]
{rank 0/128} MD step = 253200 step time: 00:00:00.313441 Performance: 31.781 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:29:39,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 140.03 8482.8 15347 -6864.6 -6864.6 0.00034288 0.00034288 0.00051431 40994 2024-05-09 08:30:15,370 INFO [main.py:798]
{rank 0/128} MD step = 253300 step time: 00:00:00.319945 Performance: 31.782 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:30:27,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 142.91 8797.5 15663 -6865.1 -6865.1 0.00025716 0.00041907 0.00059051 40998 2024-05-09 08:31:04,883 INFO [main.py:798]
{rank 0/128} MD step = 253400 step time: 00:00:00.345813 Performance: 31.783 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:31:18,548 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 138.46 8272.3 15176 -6903.6 -6903.6 0.00047622 0.00047622 0.00060956 41010 2024-05-09 08:31:50,611 INFO [main.py:798]
{rank 0/128} MD step = 253500 step time: 00:00:00.313717 Performance: 31.785 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:32:04,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 137.53 8198.7 15073 -6874.5 -6874.5 0.00020954 0.00034288 0.00057146 41062 2024-05-09 08:32:40,469 INFO [main.py:798]
{rank 0/128} MD step = 253600 step time: 00:00:00.284873 Performance: 31.786 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:32:55,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 138.29 8368.2 15157 -6788.4 -6788.4 0.00036193 0.00032383 0.00045717 41091 2024-05-09 08:33:35,236 INFO [main.py:798]
{rank 0/128} MD step = 253700 step time: 00:00:00.315197 Performance: 31.786 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-09 08:33:49,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 138.98 8415.6 15232 -6816.3 -6816.3 0.00019049 0.0004286 0.00032383 41097 2024-05-09 08:34:25,054 INFO [main.py:798]
{rank 0/128} MD step = 253800 step time: 00:00:00.319111 Performance: 31.787 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:34:36,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 140.56 8503.1 15405 -6902.2 -6902.2 0.00028573 0.00038097 0.00038097 41101 2024-05-09 08:35:13,529 INFO [main.py:798]
{rank 0/128} MD step = 253900 step time: 00:00:00.375656 Performance: 31.788 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:35:24,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 140.4 8569.9 15387 -6817.6 -6817.6 0.00045717 0.0003905 0.00045717 41111 2024-05-09 08:35:58,099 INFO [main.py:798]
{rank 0/128} MD step = 254000 step time: 00:00:00.357560 Performance: 31.791 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:36:11,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 141.06 8603.9 15460 -6856.3 -6856.3 0.00030478 0.00026668 0.00051431 41132 2024-05-09 08:36:39,461 INFO [main.py:798]
{rank 0/128} MD step = 254100 step time: 00:00:00.294894 Performance: 31.794 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:36:53,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 139.47 8474.5 15286 -6811.7 -6811.7 0.00032383 0.00045717 0.00045717 41160 2024-05-09 08:37:26,362 INFO [main.py:798]
{rank 0/128} MD step = 254200 step time: 00:00:00.317148 Performance: 31.795 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:37:35,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 138.19 8345.3 15146 -6801 -6801 0.00034288 0.00030478 0.00053336 41158 2024-05-09 08:38:13,328 INFO [main.py:798]
{rank 0/128} MD step = 254300 step time: 00:00:00.279739 Performance: 31.797 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:38:23,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 141.35 8689.8 15493 -6802.8 -6802.8 0.00038097 0.0003905 0.00038097 41175 2024-05-09 08:39:01,107 INFO [main.py:798]
{rank 0/128} MD step = 254400 step time: 00:00:00.332520 Performance: 31.799 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:39:13,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 139.37 8420.6 15275 -6854.7 -6854.7 0.00032383 0.00030478 0.00045717 41182 2024-05-09 08:39:48,951 INFO [main.py:798]
{rank 0/128} MD step = 254500 step time: 00:00:00.370124 Performance: 31.800 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:40:02,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 140.02 8587.5 15347 -6759.1 -6759.1 0.00038097 0.00037145 0.00073337 41207 2024-05-09 08:40:33,475 INFO [main.py:798]
{rank 0/128} MD step = 254600 step time: 00:00:00.390690 Performance: 31.802 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-09 08:40:45,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 140.85 8606.5 15437 -6830.4 -6830.4 0.00045717 0.00024763 0.00034288 41225 2024-05-09 08:41:17,864 INFO [main.py:798]
{rank 0/128} MD step = 254700 step time: 00:00:00.294299 Performance: 31.805 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 08:41:29,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 139.38 8486.2 15277 -6790.4 -6790.4 0.00024763 0.00020954 0.00041907 41231 2024-05-09 08:42:06,722 INFO [main.py:798]
{rank 0/128} MD step = 254800 step time: 00:00:00.314165 Performance: 31.806 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 08:42:16,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 140.87 8570.1 15439 -6869 -6869 0.00055241 0.00038097 0.00060956 41264 2024-05-09 08:42:56,826 INFO [main.py:798]
{rank 0/128} MD step = 254900 step time: 00:00:00.346275 Performance: 31.807 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 08:43:08,577 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 140.84 8521.5 15436 -6914.7 -6914.7 0.00053336 0.00041907 0.0003143 41267 2024-05-09 08:43:49,676 INFO [main.py:798]
{rank 0/128} MD step = 255000 step time: 00:00:00.359446 Performance: 31.807 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 08:43:59,394 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 140.52 8551.3 15402 -6850.3 -6850.3 0.00043812 0.00040002 0.00053336 41283 2024-05-09 08:44:36,729 INFO [main.py:798]
{rank 0/128} MD step = 255100 step time: 00:00:00.400774 Performance: 31.809 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-09 08:44:51,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 140.43 8514.4 15391 -6876.8 -6876.8 0.00030478 0.00032383 0.00064766 41300 2024-05-09 08:45:20,659 INFO [main.py:798]
{rank 0/128} MD step = 255200 step time: 00:00:00.311826 Performance: 31.811 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:45:30,366 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 141.86 8791.1 15549 -6757.4 -6757.4 0.00047622 0.00047622 0.00053336 41351 2024-05-09 08:46:08,082 INFO [main.py:798]
{rank 0/128} MD step = 255300 step time: 00:00:00.345024 Performance: 31.813 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:46:24,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 140.9 8586.4 15443 -6856.7 -6856.7 0.00024763 0.00026668 0.00058099 41357 2024-05-09 08:46:59,601 INFO [main.py:798]
{rank 0/128} MD step = 255400 step time: 00:00:00.387215 Performance: 31.813 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:47:12,998 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 140.03 8447.9 15347 -6899.2 -6899.2 0.0003143 0.00055241 0.00022858 41365 2024-05-09 08:47:45,887 INFO [main.py:798]
{rank 0/128} MD step = 255500 step time: 00:00:00.377664 Performance: 31.815 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:47:58,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 141.81 8619.2 15543 -6923.9 -6923.9 0.00030478 0.00029525 0.00049527 41401 2024-05-09 08:48:33,612 INFO [main.py:798]
{rank 0/128} MD step = 255600 step time: 00:00:00.401570 Performance: 31.817 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:48:44,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 138.79 8371 15211 -6840.4 -6840.4 0.00045717 0.00060956 0.00041907 41394 2024-05-09 08:49:17,207 INFO [main.py:798]
{rank 0/128} MD step = 255700 step time: 00:00:00.364145 Performance: 31.819 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:49:25,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 140.33 8526.4 15380 -6853.5 -6853.5 0.00041907 0.00045717 0.00053336 41438 2024-05-09 08:50:03,582 INFO [main.py:798]
{rank 0/128} MD step = 255800 step time: 00:00:00.346449 Performance: 31.821 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-09 08:50:16,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 139.86 8407.5 15329 -6921.2 -6921.2 0.00030478 0.00045717 0.00047622 41445 2024-05-09 08:50:50,740 INFO [main.py:798]
{rank 0/128} MD step = 255900 step time: 00:00:00.307990 Performance: 31.823 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:51:06,055 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 139.68 8509.7 15309 -6799.1 -6799.1 0.00041431 0.00030478 0.00049527 41480 2024-05-09 08:51:41,707 INFO [main.py:798]
{rank 0/128} MD step = 256000 step time: 00:00:00.327686 Performance: 31.823 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:51:51,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 139.45 8371.1 15284 -6913.1 -6913.1 0.00038097 0.00036193 0.00049527 41473 2024-05-09 08:52:28,100 INFO [main.py:798]
{rank 0/128} MD step = 256100 step time: 00:00:00.322053 Performance: 31.825 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:52:40,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 140.65 8512.9 15415 -6902.5 -6902.5 0.00027621 0.0003524 0.00060956 41491 2024-05-09 08:53:15,332 INFO [main.py:798]
{rank 0/128} MD step = 256200 step time: 00:00:00.334674 Performance: 31.827 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:53:37,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 137.94 8200.6 15118 -6917.3 -6917.3 0.0003524 0.00043812 0.00045717 41510 2024-05-09 08:54:11,167 INFO [main.py:798]
{rank 0/128} MD step = 256300 step time: 00:00:00.324637 Performance: 31.827 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:54:26,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 141.07 8599 15462 -6862.6 -6862.6 0.00059051 0.00025716 0.00049527 41520 2024-05-09 08:54:59,941 INFO [main.py:798]
{rank 0/128} MD step = 256400 step time: 00:00:00.361826 Performance: 31.828 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:55:11,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 140.79 8555 15431 -6876.3 -6876.3 0.00034288 0.0004286 0.00057146 41547 2024-05-09 08:55:46,669 INFO [main.py:798]
{rank 0/128} MD step = 256500 step time: 00:00:00.442851 Performance: 31.830 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:55:58,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 141.54 8716.5 15513 -6796.7 -6796.7 0.00034288 0.00045717 0.00065718 41560 2024-05-09 08:56:33,430 INFO [main.py:798]
{rank 0/128} MD step = 256600 step time: 00:00:00.391331 Performance: 31.831 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:56:41,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 139.07 8512.3 15242 -6730 -6730 0.00030478 0.00024763 0.00036193 41607 2024-05-09 08:57:19,109 INFO [main.py:798]
{rank 0/128} MD step = 256700 step time: 00:00:00.380781 Performance: 31.833 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:57:29,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 140.98 8563.8 15451 -6887.4 -6887.4 0.00017144 0.00038097 0.00053336 41574 2024-05-09 08:58:01,978 INFO [main.py:798]
{rank 0/128} MD step = 256800 step time: 00:00:00.334124 Performance: 31.836 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:58:37,509 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 141.28 8668.9 15485 -6815.6 -6815.6 0.00041907 0.00045717 0.00053336 41600 2024-05-09 08:59:14,782 INFO [main.py:798]
{rank 0/128} MD step = 256900 step time: 00:00:00.380669 Performance: 31.832 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 08:59:27,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 139.88 8503 15331 -6827.7 -6827.7 0.00060003 0.00057146 0.00045241 41617 2024-05-09 08:59:59,005 INFO [main.py:798]
{rank 0/128} MD step = 257000 step time: 00:00:00.294378 Performance: 31.834 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 09:00:10,323 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 137.64 8259 15085 -6826.1 -6826.1 0.00030478 0.00030478 0.00034288 41622 2024-05-09 09:00:49,102 INFO [main.py:798]
{rank 0/128} MD step = 257100 step time: 00:00:00.354999 Performance: 31.835 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 09:00:58,795 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 141.35 8633 15492 -6858.9 -6858.9 0.00049527 0.00019049 0.00045717 41636 2024-05-09 09:01:38,923 INFO [main.py:798]
{rank 0/128} MD step = 257200 step time: 00:00:00.359096 Performance: 31.836 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 09:01:49,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 140.01 8456.6 15346 -6889.1 -6889.1 0.00045717 0.00047622 0.0003905 41648 2024-05-09 09:02:25,935 INFO [main.py:798]
{rank 0/128} MD step = 257300 step time: 00:00:00.356504 Performance: 31.838 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-09 09:02:38,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 141.41 8646 15498 -6852.3 -6852.3 0.00049527 0.00022858 0.00026668 41653 2024-05-09 09:03:13,561 INFO [main.py:798]
{rank 0/128} MD step = 257400 step time: 00:00:00.368309 Performance: 31.839 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:03:24,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 138.56 8345 15187 -6841.8 -6841.8 0.00035716 0.00026668 0.00057146 41686 2024-05-09 09:03:58,887 INFO [main.py:798]
{rank 0/128} MD step = 257500 step time: 00:00:00.376403 Performance: 31.841 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:04:11,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 139.97 8477.6 15341 -6863.7 -6863.7 0.00028573 0.00032383 0.00034288 41705 2024-05-09 09:04:47,781 INFO [main.py:798]
{rank 0/128} MD step = 257600 step time: 00:00:00.399730 Performance: 31.842 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:05:00,680 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 137.99 8259.8 15124 -6863.8 -6863.8 0.00041907 0.00040002 0.00043812 41701 2024-05-09 09:05:35,649 INFO [main.py:798]
{rank 0/128} MD step = 257700 step time: 00:00:00.381410 Performance: 31.844 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:05:59,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 139.78 8411.1 15320 -6908.7 -6908.7 0.00049527 0.00037145 0.00034288 41726 2024-05-09 09:06:30,594 INFO [main.py:798]
{rank 0/128} MD step = 257800 step time: 00:00:00.269439 Performance: 31.844 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:06:44,580 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 141.96 8586.6 15559 -6972.8 -6972.8 0.00026192 0.00022858 0.00045717 41718 2024-05-09 09:07:20,856 INFO [main.py:798]
{rank 0/128} MD step = 257900 step time: 00:00:00.296475 Performance: 31.845 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:07:33,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 138.21 8309.7 15148 -6838.7 -6838.7 0.00044764 0.00051431 0.00053336 41785 2024-05-09 09:08:11,431 INFO [main.py:798]
{rank 0/128} MD step = 258000 step time: 00:00:00.312403 Performance: 31.845 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:08:20,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 140.13 8507.1 15358 -6850.9 -6850.9 0.00049527 0.00046669 0.00036193 41774 2024-05-09 09:09:03,218 INFO [main.py:798]
{rank 0/128} MD step = 258100 step time: 00:00:00.318958 Performance: 31.846 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:09:27,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 142.83 8860.6 15654 -6793.5 -6793.5 0.00035716 0.00034288 0.00049527 41801 2024-05-09 09:10:02,049 INFO [main.py:798]
{rank 0/128} MD step = 258200 step time: 00:00:00.263679 Performance: 31.845 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:10:13,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 139.4 8466.8 15278 -6811.2 -6811.2 0.00034288 0.00045717 0.00049527 41822 2024-05-09 09:10:47,121 INFO [main.py:798]
{rank 0/128} MD step = 258300 step time: 00:00:00.301629 Performance: 31.847 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:10:58,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 139.6 8451.2 15300 -6849.1 -6849.1 0.00041907 0.00037145 0.00049527 41834 2024-05-09 09:11:36,729 INFO [main.py:798]
{rank 0/128} MD step = 258400 step time: 00:00:00.323832 Performance: 31.848 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:11:47,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 139.77 8377 15319 -6941.8 -6941.8 0.00032383 0.00038097 0.00060956 41846 2024-05-09 09:12:26,835 INFO [main.py:798]
{rank 0/128} MD step = 258500 step time: 00:00:00.320658 Performance: 31.849 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-09 09:12:38,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 140.57 8483.1 15406 -6923.3 -6923.3 0.00022858 0.00029525 0.00041907 41864 2024-05-09 09:13:10,529 INFO [main.py:798]
{rank 0/128} MD step = 258600 step time: 00:00:00.346292 Performance: 31.851 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 09:13:23,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 140.14 8562 15360 -6798 -6798 0.00046669 0.00053336 0.00038097 41907 2024-05-09 09:13:56,765 INFO [main.py:798]
{rank 0/128} MD step = 258700 step time: 00:00:00.276456 Performance: 31.853 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 09:14:06,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 140.91 8588.2 15444 -6855.9 -6855.9 0.00047622 0.00031907 0.00041907 41895 2024-05-09 09:14:48,864 INFO [main.py:798]
{rank 0/128} MD step = 258800 step time: 00:00:00.311721 Performance: 31.854 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 09:15:01,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 139.79 8523.1 15321 -6797.7 -6797.7 0.00040955 0.00041907 0.00060956 41929 2024-05-09 09:15:43,374 INFO [main.py:798]
{rank 0/128} MD step = 258900 step time: 00:00:00.364306 Performance: 31.854 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 09:15:55,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 141.32 8707 15489 -6782.1 -6782.1 0.00045717 0.00049527 0.00049527 41963 2024-05-09 09:16:28,811 INFO [main.py:798]
{rank 0/128} MD step = 259000 step time: 00:00:00.352675 Performance: 31.856 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-09 09:16:42,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 139.88 8488.2 15331 -6843.3 -6843.3 0.00046669 0.00060956 0.00051431 41978 2024-05-09 09:17:16,721 INFO [main.py:798]
{rank 0/128} MD step = 259100 step time: 00:00:00.378050 Performance: 31.857 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:17:29,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 140.63 8572.2 15413 -6841 -6841 0.00040955 0.00038097 0.00038097 41987 2024-05-09 09:18:02,382 INFO [main.py:798]
{rank 0/128} MD step = 259200 step time: 00:00:00.326938 Performance: 31.859 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:18:21,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 141.19 8718.5 15475 -6756.4 -6756.4 0.00049527 0.00040002 0.00055241 42011 2024-05-09 09:18:54,105 INFO [main.py:798]
{rank 0/128} MD step = 259300 step time: 00:00:00.387372 Performance: 31.860 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:19:09,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 137.74 8243.8 15097 -6852.7 -6852.7 0.00045717 0.00030478 0.00049527 42006 2024-05-09 09:19:43,123 INFO [main.py:798]
{rank 0/128} MD step = 259400 step time: 00:00:00.377197 Performance: 31.861 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:19:55,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 138.6 8362.4 15191 -6828.3 -6828.3 0.00049527 0.0003524 0.00036193 42055 2024-05-09 09:20:31,313 INFO [main.py:798]
{rank 0/128} MD step = 259500 step time: 00:00:00.369537 Performance: 31.862 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:20:42,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 140.71 8515.8 15422 -6906.6 -6906.6 0.00053336 0.00019049 0.00041907 42028 2024-05-09 09:21:15,578 INFO [main.py:798]
{rank 0/128} MD step = 259600 step time: 00:00:00.393568 Performance: 31.864 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:21:26,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 138.47 8331.5 15177 -6845.4 -6845.4 0.00049527 0.00045717 0.00040002 42062 2024-05-09 09:22:01,097 INFO [main.py:798]
{rank 0/128} MD step = 259700 step time: 00:00:00.334204 Performance: 31.866 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:22:18,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 139.67 8450.4 15308 -6857.7 -6857.7 0.00030478 0.00053336 0.00045717 42104 2024-05-09 09:22:51,561 INFO [main.py:798]
{rank 0/128} MD step = 259800 step time: 00:00:00.417374 Performance: 31.867 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:22:59,920 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 140.75 8582.1 15426 -6844.2 -6844.2 0.00049527 0.00045717 0.00045717 42095 2024-05-09 09:23:34,629 INFO [main.py:798]
{rank 0/128} MD step = 259900 step time: 00:00:00.326123 Performance: 31.870 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:23:47,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 138.43 8418.7 15172 -6753.4 -6753.4 0.00041907 0.00057146 0.00045717 42126 2024-05-09 09:24:22,421 INFO [main.py:798]
{rank 0/128} MD step = 260000 step time: 00:00:00.284025 Performance: 31.871 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-09 09:24:36,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 142.45 8870.1 15613 -6743.2 -6743.2 0.00045717 0.00019049 0.00045717 42144 2024-05-09 09:25:05,885 INFO [main.py:798]
{rank 0/128} MD step = 260100 step time: 00:00:00.274714 Performance: 31.874 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:25:16,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 137.51 8212.1 15071 -6858.7 -6858.7 0.00047622 0.00049527 0.00034288 42134 2024-05-09 09:25:51,493 INFO [main.py:798]
{rank 0/128} MD step = 260200 step time: 00:00:00.284643 Performance: 31.876 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:26:02,396 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 139.96 8398.1 15340 -6941.5 -6941.5 0.00041907 0.00045717 0.00040002 42160 2024-05-09 09:26:38,430 INFO [main.py:798]
{rank 0/128} MD step = 260300 step time: 00:00:00.312466 Performance: 31.877 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:26:49,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 139.87 8564 15330 -6765.8 -6765.8 0.00030478 0.00043812 0.00032383 42188 2024-05-09 09:27:23,823 INFO [main.py:798]
{rank 0/128} MD step = 260400 step time: 00:00:00.329012 Performance: 31.879 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:27:42,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 140.91 8589.4 15444 -6854.2 -6854.2 0.00024763 0.00020954 0.00068575 42193 2024-05-09 09:28:16,568 INFO [main.py:798]
{rank 0/128} MD step = 260500 step time: 00:00:00.320192 Performance: 31.880 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:28:29,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 139.8 8572.2 15322 -6749.8 -6749.8 0.0003524 0.00034288 0.00050479 42219 2024-05-09 09:29:03,407 INFO [main.py:798]
{rank 0/128} MD step = 260600 step time: 00:00:00.329371 Performance: 31.881 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:29:14,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 140.8 8585.4 15432 -6846.1 -6846.1 0.00030478 0.0003905 0.00038097 42221 2024-05-09 09:29:47,898 INFO [main.py:798]
{rank 0/128} MD step = 260700 step time: 00:00:00.310072 Performance: 31.883 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:29:59,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 137.67 8268.6 15089 -6820.5 -6820.5 0.00030478 0.00028573 0.00044764 42223 2024-05-09 09:30:32,160 INFO [main.py:798]
{rank 0/128} MD step = 260800 step time: 00:00:00.346430 Performance: 31.886 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:30:43,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 140.31 8543.4 15379 -6835.2 -6835.2 0.00041907 0.00032383 0.00038097 42239 2024-05-09 09:31:15,275 INFO [main.py:798]
{rank 0/128} MD step = 260900 step time: 00:00:00.297761 Performance: 31.888 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:31:29,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 140.66 8595.1 15416 -6820.9 -6820.9 0.00038097 0.00051431 0.00052384 42295 2024-05-09 09:32:04,679 INFO [main.py:798]
{rank 0/128} MD step = 261000 step time: 00:00:00.339071 Performance: 31.889 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-09 09:32:17,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 138.56 8345.8 15187 -6840.9 -6840.9 0.00043812 0.00053336 0.00049527 42298 2024-05-09 09:32:51,022 INFO [main.py:798]
{rank 0/128} MD step = 261100 step time: 00:00:00.368531 Performance: 31.891 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 09:33:09,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 141.69 8664.5 15530 -6865.3 -6865.3 0.00041907 0.00045717 0.00054289 42324 2024-05-09 09:33:45,335 INFO [main.py:798]
{rank 0/128} MD step = 261200 step time: 00:00:00.439156 Performance: 31.891 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 09:33:55,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 139.64 8440.6 15305 -6864.6 -6864.6 0.00057146 0.00041907 0.00043812 42340 2024-05-09 09:34:31,823 INFO [main.py:798]
{rank 0/128} MD step = 261300 step time: 00:00:00.383608 Performance: 31.893 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-09 09:34:43,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 140.06 8581.6 15351 -6769 -6769 0.00035716 0.00028573 0.00040002 42362 2024-05-09 09:35:17,581 INFO [main.py:798]
{rank 0/128} MD step = 261400 step time: 00:00:00.341414 Performance: 31.895 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:35:31,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 140.27 8487.1 15373 -6886.3 -6886.3 0.00049527 0.00053336 0.00060003 42363 2024-05-09 09:36:03,195 INFO [main.py:798]
{rank 0/128} MD step = 261500 step time: 00:00:00.372048 Performance: 31.896 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:36:15,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 139.79 8533.1 15322 -6788.5 -6788.5 0.00022858 0.00049527 0.00036193 42363 2024-05-09 09:36:49,612 INFO [main.py:798]
{rank 0/128} MD step = 261600 step time: 00:00:00.333135 Performance: 31.898 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:37:00,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 140.81 8569.2 15433 -6863.5 -6863.5 0.00057146 0.00026668 0.00050955 42379 2024-05-09 09:37:34,720 INFO [main.py:798]
{rank 0/128} MD step = 261700 step time: 00:00:00.324322 Performance: 31.900 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:37:47,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 139.63 8446.8 15304 -6857 -6857 0.00030478 0.00040002 0.00045717 42406 2024-05-09 09:38:19,318 INFO [main.py:798]
{rank 0/128} MD step = 261800 step time: 00:00:00.336578 Performance: 31.902 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:38:29,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 141.17 8602.5 15473 -6870.4 -6870.4 0.00019049 0.00026668 0.00038097 42432 2024-05-09 09:39:08,461 INFO [main.py:798]
{rank 0/128} MD step = 261900 step time: 00:00:00.316471 Performance: 31.904 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:39:19,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 139.98 8417.1 15342 -6924.8 -6924.8 0.00055241 0.00041907 0.00044764 42445 2024-05-09 09:39:52,232 INFO [main.py:798]
{rank 0/128} MD step = 262000 step time: 00:00:00.313975 Performance: 31.906 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-09 09:40:03,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 138.18 8239.8 15145 -6905.4 -6905.4 0.00030478 0.00026668 0.00046669 42474 2024-05-09 09:40:37,006 INFO [main.py:798]
{rank 0/128} MD step = 262100 step time: 00:00:00.344563 Performance: 31.908 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:40:48,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 140.42 8394.6 15390 -6995 -6995 0.00022858 0.0003905 0.00041907 42458 2024-05-09 09:41:21,223 INFO [main.py:798]
{rank 0/128} MD step = 262200 step time: 00:00:00.329272 Performance: 31.910 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:41:33,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 138.57 8356 15188 -6831.5 -6831.5 0.00034288 0.00022858 0.00055241 42501 2024-05-09 09:42:07,168 INFO [main.py:798]
{rank 0/128} MD step = 262300 step time: 00:00:00.337929 Performance: 31.912 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:42:20,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 139.71 8533.4 15313 -6779.4 -6779.4 0.00038097 0.00045717 0.00045717 42533 2024-05-09 09:42:51,874 INFO [main.py:798]
{rank 0/128} MD step = 262400 step time: 00:00:00.346229 Performance: 31.914 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:43:05,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 140.07 8459.4 15352 -6892.7 -6892.7 0.00040002 0.00045717 0.00041907 42529 2024-05-09 09:43:33,407 INFO [main.py:798]
{rank 0/128} MD step = 262500 step time: 00:00:00.362575 Performance: 31.917 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:43:52,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 139.88 8485.4 15331 -6845.2 -6845.2 0.00043336 0.00032383 0.00060956 42527 2024-05-09 09:44:27,232 INFO [main.py:798]
{rank 0/128} MD step = 262600 step time: 00:00:00.373800 Performance: 31.917 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:44:37,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 141.41 8739.6 15499 -6759.6 -6759.6 0.00046669 0.00053336 0.0004286 42548 2024-05-09 09:45:11,341 INFO [main.py:798]
{rank 0/128} MD step = 262700 step time: 00:00:00.360389 Performance: 31.919 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:45:27,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 140.54 8499.3 15404 -6904.2 -6904.2 0.00038097 0.00019049 0.00045717 42555 2024-05-09 09:46:00,882 INFO [main.py:798]
{rank 0/128} MD step = 262800 step time: 00:00:00.351729 Performance: 31.920 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:46:16,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 139.93 8490.6 15337 -6846.3 -6846.3 0.00043812 0.00041907 0.00023811 42574 2024-05-09 09:46:49,745 INFO [main.py:798]
{rank 0/128} MD step = 262900 step time: 00:00:00.353542 Performance: 31.922 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:47:03,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 139.23 8383.2 15260 -6876.9 -6876.9 0.00038097 0.0003905 0.00040955 42583 2024-05-09 09:47:53,164 INFO [main.py:798]
{rank 0/128} MD step = 263000 step time: 00:00:00.341253 Performance: 31.919 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:48:04,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 141.17 8532.2 15473 -6940.4 -6940.4 0.00049527 0.00038097 0.00045717 42608 2024-05-09 09:48:35,856 INFO [main.py:798]
{rank 0/128} MD step = 263100 step time: 00:00:00.318465 Performance: 31.922 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:48:46,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 139.32 8389.9 15270 -6880 -6880 0.00028573 0.00041907 0.00059051 42661 2024-05-09 09:49:18,815 INFO [main.py:798]
{rank 0/128} MD step = 263200 step time: 00:00:00.325976 Performance: 31.925 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-09 09:49:31,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 139.73 8501.7 15314 -6812.5 -6812.5 0.00057146 0.00026668 0.00041907 42675 2024-05-09 09:50:05,932 INFO [main.py:798]
{rank 0/128} MD step = 263300 step time: 00:00:00.324675 Performance: 31.926 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:50:17,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 140.36 8562.3 15384 -6821.3 -6821.3 0.00053336 0.00043812 0.00041907 42701 2024-05-09 09:50:53,955 INFO [main.py:798]
{rank 0/128} MD step = 263400 step time: 00:00:00.272315 Performance: 31.927 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:51:11,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 137.82 8259.7 15105 -6845.8 -6845.8 0.00045717 0.00045717 0.00044764 42693 2024-05-09 09:51:48,670 INFO [main.py:798]
{rank 0/128} MD step = 263500 step time: 00:00:00.298092 Performance: 31.927 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:51:59,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 138.9 8329.2 15223 -6893.9 -6893.9 0.00032383 0.00038097 0.00045717 42694 2024-05-09 09:52:36,148 INFO [main.py:798]
{rank 0/128} MD step = 263600 step time: 00:00:00.338720 Performance: 31.929 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:52:45,188 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 138.99 8316.9 15234 -6916.8 -6916.8 0.00050479 0.00036193 0.00046669 42722 2024-05-09 09:53:23,704 INFO [main.py:798]
{rank 0/128} MD step = 263700 step time: 00:00:00.325322 Performance: 31.930 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:53:36,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 141.56 8641.7 15515 -6873.2 -6873.2 0.00030478 0.00033335 0.00041907 42745 2024-05-09 09:54:09,829 INFO [main.py:798]
{rank 0/128} MD step = 263800 step time: 00:00:00.311646 Performance: 31.932 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:54:24,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 139.94 8626.8 15338 -6710.7 -6710.7 0.00057146 0.00011429 0.00038097 42765 2024-05-09 09:54:55,612 INFO [main.py:798]
{rank 0/128} MD step = 263900 step time: 00:00:00.360741 Performance: 31.934 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:55:10,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 140.03 8489.7 15347 -6857.5 -6857.5 0.00047622 0.0003143 0.00049527 42779 2024-05-09 09:55:41,070 INFO [main.py:798]
{rank 0/128} MD step = 264000 step time: 00:00:00.302001 Performance: 31.936 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-09 09:55:53,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 140.23 8566.9 15369 -6802.3 -6802.3 0.00057146 0.00057146 0.00058099 42771 2024-05-09 09:56:24,942 INFO [main.py:798]
{rank 0/128} MD step = 264100 step time: 00:00:00.385461 Performance: 31.938 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 09:56:40,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 138.63 8396.9 15194 -6796.9 -6796.9 0.00026668 0.00041907 0.00050479 42783 2024-05-09 09:57:12,536 INFO [main.py:798]
{rank 0/128} MD step = 264200 step time: 00:00:00.372992 Performance: 31.940 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 09:57:25,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 140.15 8598.2 15360 -6761.9 -6761.9 0.00045717 0.00038097 0.00047622 42817 2024-05-09 09:58:04,589 INFO [main.py:798]
{rank 0/128} MD step = 264300 step time: 00:00:00.329134 Performance: 31.940 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-09 09:58:17,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 138.03 8289.9 15128 -6838 -6838 0.00027621 0.00032383 0.00059051 42812 2024-05-09 09:58:49,018 INFO [main.py:798]
{rank 0/128} MD step = 264400 step time: 00:00:00.345033 Performance: 31.942 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 09:58:59,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 139.91 8453 15334 -6880.9 -6880.9 0.00015239 0.00041907 0.00055241 42840 2024-05-09 09:59:31,724 INFO [main.py:798]
{rank 0/128} MD step = 264500 step time: 00:00:00.329131 Performance: 31.945 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 09:59:44,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 139.96 8433.2 15340 -6906.6 -6906.6 0.00043812 0.00018572 0.00041907 42865 2024-05-09 10:00:19,088 INFO [main.py:798]
{rank 0/128} MD step = 264600 step time: 00:00:00.370469 Performance: 31.946 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:00:31,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 140.03 8512.1 15347 -6835.2 -6835.2 0.00026668 0.00021906 0.00041907 42842 2024-05-09 10:01:05,689 INFO [main.py:798]
{rank 0/128} MD step = 264700 step time: 00:00:00.352062 Performance: 31.948 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:01:18,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 140.33 8542.2 15380 -6838 -6838 0.00022858 0.00034288 0.00057146 42860 2024-05-09 10:01:52,135 INFO [main.py:798]
{rank 0/128} MD step = 264800 step time: 00:00:00.320568 Performance: 31.950 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:02:02,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 142.35 8762.2 15602 -6840 -6840 0.00051431 0.00038097 0.00060956 42896 2024-05-09 10:02:35,947 INFO [main.py:798]
{rank 0/128} MD step = 264900 step time: 00:00:00.365290 Performance: 31.952 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:02:48,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 138.87 8305.3 15221 -6915.3 -6915.3 0.00023811 0.00041907 0.00040002 42890 2024-05-09 10:03:20,390 INFO [main.py:798]
{rank 0/128} MD step = 265000 step time: 00:00:00.333874 Performance: 31.954 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:03:32,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 139.32 8384.8 15270 -6885 -6885 0.00057146 0.00053336 0.00049527 42919 2024-05-09 10:04:04,562 INFO [main.py:798]
{rank 0/128} MD step = 265100 step time: 00:00:00.348460 Performance: 31.956 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:04:17,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 139.54 8363.9 15294 -6929.7 -6929.7 0.00026668 0.00059051 0.00040002 42930 2024-05-09 10:04:48,169 INFO [main.py:798]
{rank 0/128} MD step = 265200 step time: 00:00:00.329593 Performance: 31.959 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-09 10:05:00,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 140.28 8522.9 15374 -6851.6 -6851.6 0.00047622 0.00041907 0.00057146 42967 2024-05-09 10:05:31,940 INFO [main.py:798]
{rank 0/128} MD step = 265300 step time: 00:00:00.285966 Performance: 31.961 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:05:43,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 138.48 8277 15178 -6900.5 -6900.5 0.00030478 0.00059051 0.00044764 42932 2024-05-09 10:06:19,768 INFO [main.py:798]
{rank 0/128} MD step = 265400 step time: 00:00:00.320225 Performance: 31.962 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:06:30,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 138.42 8387.9 15171 -6783.2 -6783.2 0.00015239 0.00041907 0.00053336 43004 2024-05-09 10:07:10,144 INFO [main.py:798]
{rank 0/128} MD step = 265500 step time: 00:00:00.325432 Performance: 31.963 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:07:23,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 141.87 8725.7 15549 -6823.1 -6823.1 0.00030478 0.00030478 0.00038097 43012 2024-05-09 10:08:02,340 INFO [main.py:798]
{rank 0/128} MD step = 265600 step time: 00:00:00.286312 Performance: 31.964 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:08:24,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 139.79 8499.2 15321 -6821.7 -6821.7 0.00034288 0.00053336 0.00053336 43020 2024-05-09 10:09:03,081 INFO [main.py:798]
{rank 0/128} MD step = 265700 step time: 00:00:00.347087 Performance: 31.962 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:09:10,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 142.19 8829.7 15584 -6754.4 -6754.4 0.00048574 0.00040002 0.00059051 43041 2024-05-09 10:09:46,825 INFO [main.py:798]
{rank 0/128} MD step = 265800 step time: 00:00:00.328356 Performance: 31.964 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:09:57,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 140.16 8451.8 15362 -6909.7 -6909.7 0.00026668 0.00030478 0.00038097 43065 2024-05-09 10:10:39,012 INFO [main.py:798]
{rank 0/128} MD step = 265900 step time: 00:00:00.396615 Performance: 31.965 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:10:51,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 138.97 8392.9 15231 -6838.1 -6838.1 0.00040002 0.00049527 0.00040002 43054 2024-05-09 10:11:22,744 INFO [main.py:798]
{rank 0/128} MD step = 266000 step time: 00:00:00.374156 Performance: 31.967 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:11:33,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 139.63 8470.9 15303 -6832.5 -6832.5 0.00041907 0.00026668 0.0006667 43080 2024-05-09 10:12:05,909 INFO [main.py:798]
{rank 0/128} MD step = 266100 step time: 00:00:00.362899 Performance: 31.970 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:12:16,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 137.61 8185.2 15083 -6897.5 -6897.5 0.00028573 0.00036193 0.00038097 43089 2024-05-09 10:12:47,378 INFO [main.py:798]
{rank 0/128} MD step = 266200 step time: 00:00:00.361597 Performance: 31.972 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:12:58,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 140.45 8537.6 15393 -6855.5 -6855.5 0.00053336 0.00036193 0.00053336 43098 2024-05-09 10:13:29,637 INFO [main.py:798]
{rank 0/128} MD step = 266300 step time: 00:00:00.301505 Performance: 31.975 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-09 10:13:40,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 139.02 8430 15237 -6806.8 -6806.8 0.00041907 0.00037145 0.00059051 43116 2024-05-09 10:14:12,227 INFO [main.py:798]
{rank 0/128} MD step = 266400 step time: 00:00:00.274503 Performance: 31.977 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-09 10:14:23,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 140.07 8528.7 15352 -6823.1 -6823.1 0.00043336 0.00034288 0.00049527 43152 2024-05-09 10:14:56,397 INFO [main.py:798]
{rank 0/128} MD step = 266500 step time: 00:00:00.314431 Performance: 31.980 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:15:08,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 142.42 8791 15609 -6818.2 -6818.2 0.00030478 0.00041907 0.00057146 43139 2024-05-09 10:15:41,672 INFO [main.py:798]
{rank 0/128} MD step = 266600 step time: 00:00:00.307141 Performance: 31.982 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:15:55,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 140.69 8474.9 15419 -6944.5 -6944.5 0.00019049 0.00041907 0.00038097 43151 2024-05-09 10:16:30,514 INFO [main.py:798]
{rank 0/128} MD step = 266700 step time: 00:00:00.289417 Performance: 31.983 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:16:46,990 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 140.35 8471 15382 -6911.2 -6911.2 0.0003905 0.00041907 0.00049527 43185 2024-05-09 10:17:23,188 INFO [main.py:798]
{rank 0/128} MD step = 266800 step time: 00:00:00.312314 Performance: 31.983 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:17:35,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 141.63 8689.8 15522 -6832.6 -6832.6 0.00045717 0.00047622 0.00047622 43177 2024-05-09 10:18:10,300 INFO [main.py:798]
{rank 0/128} MD step = 266900 step time: 00:00:00.290610 Performance: 31.985 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:18:24,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 138.27 8369.6 15155 -6785.2 -6785.2 0.00034288 0.0003143 0.00041907 43234 2024-05-09 10:19:02,475 INFO [main.py:798]
{rank 0/128} MD step = 267000 step time: 00:00:00.320868 Performance: 31.985 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:19:14,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 139.48 8524.1 15287 -6763 -6763 0.00022858 0.0003524 0.00055241 43220 2024-05-09 10:19:47,888 INFO [main.py:798]
{rank 0/128} MD step = 267100 step time: 00:00:00.323744 Performance: 31.987 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:19:59,314 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 140.88 8617.5 15441 -6823.1 -6823.1 0.00045717 0.00015239 0.00049527 43216 2024-05-09 10:20:34,942 INFO [main.py:798]
{rank 0/128} MD step = 267200 step time: 00:00:00.311855 Performance: 31.988 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:20:44,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 141.04 8507.7 15458 -6950.4 -6950.4 0.00038097 0.00045717 0.00060956 43229 2024-05-09 10:21:19,095 INFO [main.py:798]
{rank 0/128} MD step = 267300 step time: 00:00:00.303280 Performance: 31.991 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:21:29,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 140.74 8588.5 15426 -6837.2 -6837.2 0.00053336 0.00032383 0.00041907 43253 2024-05-09 10:22:04,110 INFO [main.py:798]
{rank 0/128} MD step = 267400 step time: 00:00:00.339867 Performance: 31.993 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-09 10:22:14,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 140.09 8476 15354 -6878.4 -6878.4 0.00038097 0.00038097 0.00045717 43278 2024-05-09 10:22:44,192 INFO [main.py:798]
{rank 0/128} MD step = 267500 step time: 00:00:00.357365 Performance: 31.996 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:22:55,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 138.64 8399.7 15195 -6795.1 -6795.1 0.00041907 0.00030478 0.00068575 43300 2024-05-09 10:23:26,646 INFO [main.py:798]
{rank 0/128} MD step = 267600 step time: 00:00:00.304055 Performance: 31.998 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:23:36,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 140.96 8698.5 15450 -6751.2 -6751.2 0.00045717 0.00047622 0.0004286 43291 2024-05-09 10:24:10,006 INFO [main.py:798]
{rank 0/128} MD step = 267700 step time: 00:00:00.326001 Performance: 32.001 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:24:21,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 139.26 8499.9 15263 -6763.3 -6763.3 0.00032383 0.00033335 0.00045717 43314 2024-05-09 10:24:56,250 INFO [main.py:798]
{rank 0/128} MD step = 267800 step time: 00:00:00.344628 Performance: 32.002 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:25:08,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 141.11 8552.9 15466 -6913.4 -6913.4 0.00049527 0.00060956 0.00068575 43318 2024-05-09 10:25:41,225 INFO [main.py:798]
{rank 0/128} MD step = 267900 step time: 00:00:00.383308 Performance: 32.004 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:25:53,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 139.18 8365.1 15254 -6889.3 -6889.3 0.00041907 0.00019049 0.00034288 43345 2024-05-09 10:26:23,659 INFO [main.py:798]
{rank 0/128} MD step = 268000 step time: 00:00:00.360089 Performance: 32.007 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:26:35,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 140.02 8552.7 15346 -6793.6 -6793.6 0.00041907 0.00038097 0.00058099 43371 2024-05-09 10:27:10,696 INFO [main.py:798]
{rank 0/128} MD step = 268100 step time: 00:00:00.331755 Performance: 32.008 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:27:24,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 139.75 8560.7 15317 -6756.3 -6756.3 0.00058099 0.00043812 0.00034288 43391 2024-05-09 10:27:56,587 INFO [main.py:798]
{rank 0/128} MD step = 268200 step time: 00:00:00.264382 Performance: 32.010 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:28:07,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 139.56 8521.1 15296 -6775 -6775 0.00040002 0.00041907 0.00041907 43389 2024-05-09 10:28:47,976 INFO [main.py:798]
{rank 0/128} MD step = 268300 step time: 00:00:00.362654 Performance: 32.011 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-09 10:28:59,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 139.51 8391.7 15291 -6899.2 -6899.2 0.00045717 0.00041907 0.00036193 43401 2024-05-09 10:29:33,261 INFO [main.py:798]
{rank 0/128} MD step = 268400 step time: 00:00:00.307337 Performance: 32.013 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 10:29:44,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 138.28 8296.3 15155 -6858.9 -6858.9 0.00022858 0.00043812 0.0006667 43420 2024-05-09 10:30:18,940 INFO [main.py:798]
{rank 0/128} MD step = 268500 step time: 00:00:00.377046 Performance: 32.015 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 10:30:31,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 138.92 8432 15225 -6793.4 -6793.4 0.00026668 0.00045717 0.00049527 43427 2024-05-09 10:31:04,591 INFO [main.py:798]
{rank 0/128} MD step = 268600 step time: 00:00:00.370696 Performance: 32.016 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 10:31:15,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 139.92 8454.1 15335 -6881.4 -6881.4 0.00032383 0.00052384 0.00045717 43453 2024-05-09 10:31:48,577 INFO [main.py:798]
{rank 0/128} MD step = 268700 step time: 00:00:00.381290 Performance: 32.019 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 10:32:00,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 140.34 8542.5 15381 -6838.7 -6838.7 0.00030478 0.00026668 0.00047622 43467 2024-05-09 10:32:32,344 INFO [main.py:798]
{rank 0/128} MD step = 268800 step time: 00:00:00.326923 Performance: 32.021 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-09 10:32:46,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 140.63 8626.5 15413 -6786.8 -6786.8 0.00038097 0.00019049 0.00053336 43478 2024-05-09 10:33:18,893 INFO [main.py:798]
{rank 0/128} MD step = 268900 step time: 00:00:00.350941 Performance: 32.022 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 10:33:28,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 140.7 8613.4 15420 -6806.9 -6806.9 0.00060956 0.00037145 0.00055241 43518 2024-05-09 10:34:03,868 INFO [main.py:798]
{rank 0/128} MD step = 269000 step time: 00:00:00.313968 Performance: 32.024 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 10:34:16,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 140.28 8499 15375 -6875.9 -6875.9 0.00026668 0.00030478 0.00054289 43501 2024-05-09 10:34:48,173 INFO [main.py:798]
{rank 0/128} MD step = 269100 step time: 00:00:00.369740 Performance: 32.027 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 10:34:59,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 138.97 8415.1 15231 -6815.8 -6815.8 0.00057146 0.00022382 0.00053336 43505 2024-05-09 10:35:33,738 INFO [main.py:798]
{rank 0/128} MD step = 269200 step time: 00:00:00.352267 Performance: 32.028 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-09 10:35:45,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 141.24 8580.6 15480 -6899.6 -6899.6 0.00039526 0.00026668 0.00050479 43491 2024-05-09 10:36:18,243 INFO [main.py:798]
{rank 0/128} MD step = 269300 step time: 00:00:00.353178 Performance: 32.031 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:36:30,940 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 139.33 8350.1 15271 -6920.6 -6920.6 0.00025716 0.00049527 0.00034288 43542 2024-05-09 10:37:03,566 INFO [main.py:798]
{rank 0/128} MD step = 269400 step time: 00:00:00.335454 Performance: 32.032 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:37:14,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 136.45 8005.4 14955 -6949.7 -6949.7 0.00049527 0.00053336 0.00045717 43542 2024-05-09 10:37:47,957 INFO [main.py:798]
{rank 0/128} MD step = 269500 step time: 00:00:00.347163 Performance: 32.035 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:38:00,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 140.2 8581.5 15366 -6784.1 -6784.1 0.00022858 0.00032383 0.00055241 43569 2024-05-09 10:38:32,527 INFO [main.py:798]
{rank 0/128} MD step = 269600 step time: 00:00:00.312916 Performance: 32.037 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:38:44,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 140.24 8516.2 15371 -6854.6 -6854.6 0.00040002 0.00045717 0.00053336 43571 2024-05-09 10:39:19,452 INFO [main.py:798]
{rank 0/128} MD step = 269700 step time: 00:00:00.312151 Performance: 32.038 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:39:41,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 142.47 8762.5 15615 -6852.2 -6852.2 0.00053336 0.00064766 0.0007048 43583 2024-05-09 10:40:16,243 INFO [main.py:798]
{rank 0/128} MD step = 269800 step time: 00:00:00.333186 Performance: 32.038 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:40:28,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 138.65 8272 15197 -6924.6 -6924.6 0.00052384 0.00032383 0.00034288 43594 2024-05-09 10:41:00,954 INFO [main.py:798]
{rank 0/128} MD step = 269900 step time: 00:00:00.310504 Performance: 32.040 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:41:14,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 141.12 8599.8 15467 -6867 -6867 0.00013334 0.00041431 0.00046669 43609 2024-05-09 10:41:47,940 INFO [main.py:798]
{rank 0/128} MD step = 270000 step time: 00:00:00.361007 Performance: 32.041 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:42:01,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 140.63 8525.5 15413 -6887.6 -6887.6 0.00028573 0.00064766 0.00045717 43619 2024-05-09 10:42:29,619 INFO [main.py:798]
{rank 0/128} MD step = 270100 step time: 00:00:00.292981 Performance: 32.044 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-09 10:42:42,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 140.53 8412.4 15402 -6989.8 -6989.8 0.00029525 0.00060956 0.00050479 43633 2024-05-09 10:43:14,108 INFO [main.py:798]
{rank 0/128} MD step = 270200 step time: 00:00:00.259987 Performance: 32.046 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:43:23,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 139.04 8400.8 15238 -6837.6 -6837.6 0.00045717 0.00030478 0.00068575 43630 2024-05-09 10:44:03,259 INFO [main.py:798]
{rank 0/128} MD step = 270300 step time: 00:00:00.359991 Performance: 32.047 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:44:14,306 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 139.07 8418.6 15242 -6823.8 -6823.8 0.00041907 0.00049527 0.00038097 43636 2024-05-09 10:44:48,036 INFO [main.py:798]
{rank 0/128} MD step = 270400 step time: 00:00:00.307370 Performance: 32.049 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:45:00,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 139.7 8463.9 15311 -6847.4 -6847.4 0.00038097 0.00030478 0.00064766 43682 2024-05-09 10:45:33,969 INFO [main.py:798]
{rank 0/128} MD step = 270500 step time: 00:00:00.321238 Performance: 32.051 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:45:45,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 139.55 8412 15295 -6883.2 -6883.2 0.00036193 0.00034288 0.00045717 43670 2024-05-09 10:46:16,816 INFO [main.py:798]
{rank 0/128} MD step = 270600 step time: 00:00:00.315573 Performance: 32.053 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:46:28,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 138.3 8331.9 15158 -6826.4 -6826.4 0.00026668 0.00034288 0.00052384 43690 2024-05-09 10:47:00,365 INFO [main.py:798]
{rank 0/128} MD step = 270700 step time: 00:00:00.370286 Performance: 32.055 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:47:13,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 140.96 8565.8 15449 -6883.2 -6883.2 0.0003143 0.0003524 0.00038097 43730 2024-05-09 10:47:43,790 INFO [main.py:798]
{rank 0/128} MD step = 270800 step time: 00:00:00.268908 Performance: 32.058 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:47:59,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 141.44 8674.4 15502 -6827.3 -6827.3 0.00030002 0.00044764 0.00047622 43761 2024-05-09 10:48:43,958 INFO [main.py:798]
{rank 0/128} MD step = 270900 step time: 00:00:00.342408 Performance: 32.056 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:48:56,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 139.84 8509.2 15326 -6816.9 -6816.9 0.00043812 0.00040002 0.00040002 43766 2024-05-09 10:49:35,098 INFO [main.py:798]
{rank 0/128} MD step = 271000 step time: 00:00:00.329064 Performance: 32.057 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:49:46,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 141.7 8661.6 15530 -6868.9 -6868.9 0.00030478 0.00056194 0.00045717 43775 2024-05-09 10:50:19,983 INFO [main.py:798]
{rank 0/128} MD step = 271100 step time: 00:00:00.333740 Performance: 32.059 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:50:31,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 138.7 8289.7 15201 -6911.5 -6911.5 0.00045241 0.00043812 0.00047622 43802 2024-05-09 10:51:03,038 INFO [main.py:798]
{rank 0/128} MD step = 271200 step time: 00:00:00.336851 Performance: 32.061 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-09 10:51:11,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 140.35 8584.3 15382 -6797.8 -6797.8 0.00045717 0.00045717 0.00051431 43832 2024-05-09 10:51:46,732 INFO [main.py:798]
{rank 0/128} MD step = 271300 step time: 00:00:00.332238 Performance: 32.063 ns/day 0.749 hours/ns 1.856 steps/s 2024-05-09 10:52:00,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 140.55 8651.5 15404 -6752.6 -6752.6 0.00038097 0.00025716 0.00037145 43831 2024-05-09 10:52:30,617 INFO [main.py:798]
{rank 0/128} MD step = 271400 step time: 00:00:00.348316 Performance: 32.066 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:52:42,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 139.29 8424.9 15267 -6841.9 -6841.9 0.00038097 0.00045717 0.00048574 43832 2024-05-09 10:53:14,145 INFO [main.py:798]
{rank 0/128} MD step = 271500 step time: 00:00:00.306513 Performance: 32.068 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:53:27,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 138.56 8335.2 15186 -6851.2 -6851.2 0.00043812 0.00057146 0.00050479 43870 2024-05-09 10:53:59,300 INFO [main.py:798]
{rank 0/128} MD step = 271600 step time: 00:00:00.269375 Performance: 32.070 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:54:14,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 140.4 8478.7 15388 -6909.7 -6909.7 0.00049527 0.00045717 0.00053336 43847 2024-05-09 10:54:47,228 INFO [main.py:798]
{rank 0/128} MD step = 271700 step time: 00:00:00.321326 Performance: 32.071 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:54:58,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 141 8536.1 15453 -6917.4 -6917.4 0.00030478 0.00043812 0.00048812 43892 2024-05-09 10:55:30,628 INFO [main.py:798]
{rank 0/128} MD step = 271800 step time: 00:00:00.295685 Performance: 32.073 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:55:44,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 140.27 8546.7 15374 -6827.4 -6827.4 0.00057146 0.00041907 0.00055241 43903 2024-05-09 10:56:16,372 INFO [main.py:798]
{rank 0/128} MD step = 271900 step time: 00:00:00.299268 Performance: 32.075 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:56:30,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 138.7 8329 15202 -6872.7 -6872.7 0.00057146 0.00049527 0.00049527 43910 2024-05-09 10:57:03,942 INFO [main.py:798]
{rank 0/128} MD step = 272000 step time: 00:00:00.351548 Performance: 32.077 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:57:16,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 138.66 8345.7 15197 -6851.2 -6851.2 0.00057146 0.00026668 0.00049527 43945 2024-05-09 10:57:49,961 INFO [main.py:798]
{rank 0/128} MD step = 272100 step time: 00:00:00.346168 Performance: 32.078 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:58:03,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 140.6 8593.3 15410 -6816.7 -6816.7 0.00049527 0.00022858 0.00041907 43985 2024-05-09 10:58:37,531 INFO [main.py:798]
{rank 0/128} MD step = 272200 step time: 00:00:00.356200 Performance: 32.080 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:58:50,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 138.36 8404.2 15165 -6760.7 -6760.7 0.00022858 0.00051431 0.00041907 43988 2024-05-09 10:59:33,034 INFO [main.py:798]
{rank 0/128} MD step = 272300 step time: 00:00:00.364278 Performance: 32.079 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-09 10:59:46,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 138.32 8351.4 15160 -6808.8 -6808.8 0.00045717 0.00053336 0.00060956 44010 2024-05-09 11:00:15,059 INFO [main.py:798]
{rank 0/128} MD step = 272400 step time: 00:00:00.293818 Performance: 32.082 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:00:25,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 137.75 8204.1 15098 -6894 -6894 0.00051431 0.00028573 0.00045717 44023 2024-05-09 11:01:01,578 INFO [main.py:798]
{rank 0/128} MD step = 272500 step time: 00:00:00.371949 Performance: 32.084 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:01:15,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 140.81 8600.8 15432 -6831.6 -6831.6 0.00041907 0.00041907 0.00045717 44049 2024-05-09 11:01:50,288 INFO [main.py:798]
{rank 0/128} MD step = 272600 step time: 00:00:00.343225 Performance: 32.085 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:02:02,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 138.35 8438.4 15164 -6725.2 -6725.2 0.00038097 0.0003524 0.00053336 44068 2024-05-09 11:02:33,982 INFO [main.py:798]
{rank 0/128} MD step = 272700 step time: 00:00:00.315419 Performance: 32.087 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:02:47,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 142.13 8690.2 15578 -6887.8 -6887.8 0.00030478 0.00064766 0.00055241 44059 2024-05-09 11:03:20,520 INFO [main.py:798]
{rank 0/128} MD step = 272800 step time: 00:00:00.355656 Performance: 32.089 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:03:31,993 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 137.92 8288.8 15116 -6827.2 -6827.2 0.00043812 0.00024763 0.00049527 44114 2024-05-09 11:04:05,058 INFO [main.py:798]
{rank 0/128} MD step = 272900 step time: 00:00:00.289085 Performance: 32.091 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:04:18,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 140.8 8637.6 15431 -6793.9 -6793.9 0.00062861 0.00051431 0.00053336 44123 2024-05-09 11:04:50,593 INFO [main.py:798]
{rank 0/128} MD step = 273000 step time: 00:00:00.328617 Performance: 32.092 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:05:04,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 140.18 8530.5 15364 -6833.1 -6833.1 0.00030478 0.00045717 0.00030478 44129 2024-05-09 11:05:37,707 INFO [main.py:798]
{rank 0/128} MD step = 273100 step time: 00:00:00.364149 Performance: 32.094 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:05:55,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 138.91 8405.3 15225 -6819.4 -6819.4 0.00030478 0.00045717 0.00049527 44149 2024-05-09 11:06:27,367 INFO [main.py:798]
{rank 0/128} MD step = 273200 step time: 00:00:00.285714 Performance: 32.095 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:06:39,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 138.74 8409.2 15206 -6796.8 -6796.8 0.00051431 0.00038097 0.00064766 44173 2024-05-09 11:07:14,689 INFO [main.py:798]
{rank 0/128} MD step = 273300 step time: 00:00:00.345207 Performance: 32.096 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:07:27,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 139.56 8400.4 15296 -6895.2 -6895.2 0.00043812 0.00040002 0.00043812 44167 2024-05-09 11:08:02,292 INFO [main.py:798]
{rank 0/128} MD step = 273400 step time: 00:00:00.351325 Performance: 32.098 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-09 11:08:14,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 137.28 8170.3 15046 -6876.2 -6876.2 0.00041907 0.0003524 0.00038097 44196 2024-05-09 11:08:46,361 INFO [main.py:798]
{rank 0/128} MD step = 273500 step time: 00:00:00.389233 Performance: 32.100 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 11:08:58,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 140.77 8562.8 15429 -6865.9 -6865.9 0.00047622 0.00049527 0.00051431 44227 2024-05-09 11:09:29,568 INFO [main.py:798]
{rank 0/128} MD step = 273600 step time: 00:00:00.287804 Performance: 32.102 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 11:09:41,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 138.38 8409.8 15167 -6757.3 -6757.3 0.00049527 0.00038097 0.00057146 44244 2024-05-09 11:10:17,187 INFO [main.py:798]
{rank 0/128} MD step = 273700 step time: 00:00:00.346600 Performance: 32.103 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 11:10:29,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 139.81 8489.3 15323 -6834.2 -6834.2 0.00057146 0.00038097 0.00043812 44255 2024-05-09 11:11:01,326 INFO [main.py:798]
{rank 0/128} MD step = 273800 step time: 00:00:00.322269 Performance: 32.105 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 11:11:13,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 140.71 8487.7 15422 -6934 -6934 0.00055241 0.00057146 0.00064766 44266 2024-05-09 11:11:48,038 INFO [main.py:798]
{rank 0/128} MD step = 273900 step time: 00:00:00.346442 Performance: 32.107 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-09 11:12:01,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 138.69 8380.5 15201 -6820.5 -6820.5 0.00041907 0.00022858 0.00060956 44325 2024-05-09 11:12:29,778 INFO [main.py:798]
{rank 0/128} MD step = 274000 step time: 00:00:00.259661 Performance: 32.110 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 11:12:39,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 139.8 8447.3 15323 -6875.3 -6875.3 0.00022858 0.00045717 0.00053336 44296 2024-05-09 11:13:12,707 INFO [main.py:798]
{rank 0/128} MD step = 274100 step time: 00:00:00.314828 Performance: 32.112 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 11:13:25,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 141.69 8719.8 15529 -6809.4 -6809.4 0.00045717 0.00028573 0.00041907 44314 2024-05-09 11:13:58,147 INFO [main.py:798]
{rank 0/128} MD step = 274200 step time: 00:00:00.291506 Performance: 32.114 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 11:14:15,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 137.24 8191.3 15042 -6850.7 -6850.7 0.00040002 0.00038097 0.00053336 44371 2024-05-09 11:14:48,346 INFO [main.py:798]
{rank 0/128} MD step = 274300 step time: 00:00:00.279221 Performance: 32.115 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-09 11:15:01,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 140.03 8486.3 15348 -6861.3 -6861.3 0.00036193 0.00026668 0.00041907 44365 2024-05-09 11:15:36,215 INFO [main.py:798]
{rank 0/128} MD step = 274400 step time: 00:00:00.300291 Performance: 32.116 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:15:49,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 141.04 8608.7 15458 -6849.5 -6849.5 0.00060956 0.00053336 0.00060956 44397 2024-05-09 11:16:24,105 INFO [main.py:798]
{rank 0/128} MD step = 274500 step time: 00:00:00.305293 Performance: 32.117 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:16:36,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 139.04 8424 15239 -6814.8 -6814.8 0.00034288 0.00045717 0.00043812 44398 2024-05-09 11:17:09,950 INFO [main.py:798]
{rank 0/128} MD step = 274600 step time: 00:00:00.304660 Performance: 32.119 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:17:23,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 139.59 8488.9 15299 -6809.9 -6809.9 0.00024763 0.00037145 0.00056194 44401 2024-05-09 11:17:57,372 INFO [main.py:798]
{rank 0/128} MD step = 274700 step time: 00:00:00.320011 Performance: 32.120 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:18:05,550 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 141.96 8738.1 15559 -6820.6 -6820.6 0.00034288 0.00060956 0.00041907 44443 2024-05-09 11:18:40,184 INFO [main.py:798]
{rank 0/128} MD step = 274800 step time: 00:00:00.301575 Performance: 32.123 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:18:51,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 141.48 8684.8 15506 -6821.1 -6821.1 0.00048574 0.00023811 0.00060956 44441 2024-05-09 11:19:26,706 INFO [main.py:798]
{rank 0/128} MD step = 274900 step time: 00:00:00.338837 Performance: 32.124 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:19:40,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 139.93 8505.6 15337 -6831.5 -6831.5 0.00045717 0.00038097 0.00047622 44428 2024-05-09 11:20:15,847 INFO [main.py:798]
{rank 0/128} MD step = 275000 step time: 00:00:00.426182 Performance: 32.125 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:20:28,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 137.87 8287.4 15111 -6823.6 -6823.6 0.00048574 0.00051431 0.00057146 44478 2024-05-09 11:21:01,798 INFO [main.py:798]
{rank 0/128} MD step = 275100 step time: 00:00:00.375397 Performance: 32.127 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:21:14,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 140.79 8569.2 15431 -6861.4 -6861.4 0.00030478 0.00030478 0.00026668 44491 2024-05-09 11:21:52,063 INFO [main.py:798]
{rank 0/128} MD step = 275200 step time: 00:00:00.329029 Performance: 32.128 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:22:02,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 142.58 8790.3 15627 -6836.7 -6836.7 0.00030478 0.00040002 0.00060956 44479 2024-05-09 11:22:36,471 INFO [main.py:798]
{rank 0/128} MD step = 275300 step time: 00:00:00.371406 Performance: 32.130 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:22:46,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 139.46 8568.9 15285 -6715.6 -6715.6 0.00032383 0.00029525 0.00068575 44483 2024-05-09 11:23:24,602 INFO [main.py:798]
{rank 0/128} MD step = 275400 step time: 00:00:00.344457 Performance: 32.131 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-09 11:23:36,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 139.08 8370.3 15243 -6873.2 -6873.2 0.00038097 0.00060956 0.00041907 44528 2024-05-09 11:24:07,331 INFO [main.py:798]
{rank 0/128} MD step = 275500 step time: 00:00:00.301234 Performance: 32.133 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:24:19,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 140.13 8506.2 15358 -6851.7 -6851.7 0.00028573 0.00041907 0.00047622 44513 2024-05-09 11:24:52,852 INFO [main.py:798]
{rank 0/128} MD step = 275600 step time: 00:00:00.321482 Performance: 32.135 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:25:06,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 139.91 8543.6 15335 -6791.1 -6791.1 0.00057146 0.00053336 0.00041907 44582 2024-05-09 11:25:42,619 INFO [main.py:798]
{rank 0/128} MD step = 275700 step time: 00:00:00.367836 Performance: 32.136 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:25:54,704 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 140.32 8451.1 15380 -6928.7 -6928.7 0.0004286 0.00026668 0.00045717 44546 2024-05-09 11:26:30,109 INFO [main.py:798]
{rank 0/128} MD step = 275800 step time: 00:00:00.394402 Performance: 32.137 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:26:44,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 140.36 8539.4 15383 -6843.9 -6843.9 0.00047622 0.00045717 0.00045717 44614 2024-05-09 11:27:16,792 INFO [main.py:798]
{rank 0/128} MD step = 275900 step time: 00:00:00.328770 Performance: 32.139 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:27:30,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 140.1 8615.1 15355 -6739.9 -6739.9 0.00038097 0.00038097 0.00049527 44627 2024-05-09 11:28:02,226 INFO [main.py:798]
{rank 0/128} MD step = 276000 step time: 00:00:00.332622 Performance: 32.141 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:28:15,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 142.16 8627.5 15581 -6953.9 -6953.9 0.00047622 0.00057146 0.00041907 44594 2024-05-09 11:28:50,526 INFO [main.py:798]
{rank 0/128} MD step = 276100 step time: 00:00:00.344272 Performance: 32.142 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:29:04,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 138.41 8336.9 15170 -6832.9 -6832.9 0.00032383 0.00040002 0.00034288 44643 2024-05-09 11:29:38,839 INFO [main.py:798]
{rank 0/128} MD step = 276200 step time: 00:00:00.374537 Performance: 32.143 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:29:52,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 138.62 8163.4 15193 -7029.3 -7029.3 0.00030478 0.00033335 0.00045717 44658 2024-05-09 11:30:25,811 INFO [main.py:798]
{rank 0/128} MD step = 276300 step time: 00:00:00.336818 Performance: 32.145 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:30:39,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 139.39 8447.2 15278 -6830.6 -6830.6 0.00038097 0.00034288 0.00045717 44671 2024-05-09 11:31:08,746 INFO [main.py:798]
{rank 0/128} MD step = 276400 step time: 00:00:00.387896 Performance: 32.147 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:31:26,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 138.8 8346.7 15212 -6865.4 -6865.4 0.00043812 0.00045717 0.00036193 44679 2024-05-09 11:31:56,761 INFO [main.py:798]
{rank 0/128} MD step = 276500 step time: 00:00:00.316124 Performance: 32.148 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-09 11:32:11,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 139.49 8498.6 15288 -6789.6 -6789.6 0.00041907 0.00051431 0.00060956 44704 2024-05-09 11:32:42,400 INFO [main.py:798]
{rank 0/128} MD step = 276600 step time: 00:00:00.349035 Performance: 32.150 ns/day 0.747 hours/ns 1.861 steps/s 2024-05-09 11:32:51,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 139.7 8530.6 15311 -6780.8 -6780.8 0.00053336 0.00042383 0.00034288 44736 2024-05-09 11:33:27,280 INFO [main.py:798]
{rank 0/128} MD step = 276700 step time: 00:00:00.333397 Performance: 32.152 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:33:42,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 140.75 8639.8 15426 -6786.3 -6786.3 0.00032383 0.00028573 0.00028573 44737 2024-05-09 11:34:16,243 INFO [main.py:798]
{rank 0/128} MD step = 276800 step time: 00:00:00.372190 Performance: 32.153 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:34:29,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 139.46 8405.2 15285 -6879.6 -6879.6 0.00038097 0.00045717 0.00041907 44753 2024-05-09 11:35:00,111 INFO [main.py:798]
{rank 0/128} MD step = 276900 step time: 00:00:00.371834 Performance: 32.155 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:35:14,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 140.14 8472.6 15359 -6886.6 -6886.6 0.00059051 0.00045717 0.00049527 44762 2024-05-09 11:35:44,424 INFO [main.py:798]
{rank 0/128} MD step = 277000 step time: 00:00:00.403586 Performance: 32.157 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:36:05,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 140.32 8615.2 15379 -6764.3 -6764.3 0 0.00037145 0.00057146 44781 2024-05-09 11:36:43,674 INFO [main.py:798]
{rank 0/128} MD step = 277100 step time: 00:00:00.314899 Performance: 32.156 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:36:56,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 141.36 8656.9 15493 -6836.6 -6836.6 0.00057146 0.00025716 0.00051431 44782 2024-05-09 11:37:29,358 INFO [main.py:798]
{rank 0/128} MD step = 277200 step time: 00:00:00.287358 Performance: 32.158 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:37:40,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 138.21 8347.6 15148 -6800.3 -6800.3 0.00036193 0.00053336 0.00057146 44806 2024-05-09 11:38:17,017 INFO [main.py:798]
{rank 0/128} MD step = 277300 step time: 00:00:00.275555 Performance: 32.159 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:38:31,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 140.93 8598.6 15446 -6847.4 -6847.4 0.00040002 0.00053336 0.00054289 44818 2024-05-09 11:39:06,213 INFO [main.py:798]
{rank 0/128} MD step = 277400 step time: 00:00:00.351046 Performance: 32.160 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:39:17,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 140.17 8393 15363 -6969.6 -6969.6 0.00034288 0.00034288 0.00049527 44834 2024-05-09 11:39:51,846 INFO [main.py:798]
{rank 0/128} MD step = 277500 step time: 00:00:00.332807 Performance: 32.162 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:40:05,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 140.9 8654.1 15443 -6788.8 -6788.8 0.00049527 0.00036193 0.00059051 44866 2024-05-09 11:40:37,823 INFO [main.py:798]
{rank 0/128} MD step = 277600 step time: 00:00:00.317055 Performance: 32.163 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:40:51,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 139.65 8477.6 15306 -6827.9 -6827.9 0.00053336 0.00047622 0.00032383 44883 2024-05-09 11:41:22,848 INFO [main.py:798]
{rank 0/128} MD step = 277700 step time: 00:00:00.364696 Performance: 32.165 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-09 11:41:36,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 139.61 8409.3 15302 -6892.6 -6892.6 0.00048574 0.00047622 0.0006667 44865 2024-05-09 11:42:08,978 INFO [main.py:798]
{rank 0/128} MD step = 277800 step time: 00:00:00.399579 Performance: 32.167 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:42:21,152 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 139.94 8399.4 15337 -6938.1 -6938.1 0.00030478 0.00048574 0.00040002 44930 2024-05-09 11:42:51,672 INFO [main.py:798]
{rank 0/128} MD step = 277900 step time: 00:00:00.327780 Performance: 32.169 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:43:06,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 139.9 8475.7 15333 -6857.1 -6857.1 0.00032383 0.00049527 0.00038097 44923 2024-05-09 11:43:38,375 INFO [main.py:798]
{rank 0/128} MD step = 278000 step time: 00:00:00.297528 Performance: 32.171 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:43:50,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 139.97 8440.9 15341 -6900.1 -6900.1 0.00045717 0.00030478 0.00032383 44940 2024-05-09 11:44:23,984 INFO [main.py:798]
{rank 0/128} MD step = 278100 step time: 00:00:00.301273 Performance: 32.172 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:44:40,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 139.69 8463.9 15310 -6846.4 -6846.4 0.00048574 0.00041907 0.00043812 44976 2024-05-09 11:45:14,881 INFO [main.py:798]
{rank 0/128} MD step = 278200 step time: 00:00:00.282782 Performance: 32.173 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:45:29,746 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 139.52 8462.3 15292 -6829.8 -6829.8 0.00049527 0.00049527 0.00034288 44979 2024-05-09 11:46:03,590 INFO [main.py:798]
{rank 0/128} MD step = 278300 step time: 00:00:00.346306 Performance: 32.174 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:46:17,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 140.2 8528.7 15366 -6837.4 -6837.4 0.00053336 0.0004286 0.00052384 45007 2024-05-09 11:46:50,831 INFO [main.py:798]
{rank 0/128} MD step = 278400 step time: 00:00:00.345051 Performance: 32.176 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:47:02,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 139.64 8384.3 15305 -6920.4 -6920.4 0.00045717 0.00043812 0.00049527 45022 2024-05-09 11:47:35,679 INFO [main.py:798]
{rank 0/128} MD step = 278500 step time: 00:00:00.390638 Performance: 32.177 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:47:49,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 141.32 8614.1 15489 -6874.6 -6874.6 0.00041907 0.00030478 0.00076195 45053 2024-05-09 11:48:20,052 INFO [main.py:798]
{rank 0/128} MD step = 278600 step time: 00:00:00.265340 Performance: 32.179 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:48:35,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 139.06 8368 15241 -6873.5 -6873.5 0.00041907 0.00076195 0.00030478 45038 2024-05-09 11:49:08,080 INFO [main.py:798]
{rank 0/128} MD step = 278700 step time: 00:00:00.361487 Performance: 32.181 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:49:19,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 141.67 8701.9 15527 -6824.8 -6824.8 0.00034288 0.00059051 0.00043812 45106 2024-05-09 11:49:50,910 INFO [main.py:798]
{rank 0/128} MD step = 278800 step time: 00:00:00.316064 Performance: 32.183 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:50:10,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 139.43 8399.1 15281 -6882.1 -6882.1 0.00034288 0.00041907 0.00045717 45083 2024-05-09 11:50:45,425 INFO [main.py:798]
{rank 0/128} MD step = 278900 step time: 00:00:00.323298 Performance: 32.183 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:50:59,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 140.87 8661.4 15439 -6777.9 -6777.9 0.00026192 0.00030478 0.00051431 45103 2024-05-09 11:51:34,633 INFO [main.py:798]
{rank 0/128} MD step = 279000 step time: 00:00:00.327133 Performance: 32.184 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-09 11:51:50,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 139.87 8420 15330 -6910.3 -6910.3 0.00038097 0.00041907 0.00045717 45107 2024-05-09 11:52:26,584 INFO [main.py:798]
{rank 0/128} MD step = 279100 step time: 00:00:00.378913 Performance: 32.184 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 11:52:39,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 139.31 8295.4 15268 -6973.1 -6973.1 0.00040955 0.00026668 0.00057146 45088 2024-05-09 11:53:12,071 INFO [main.py:798]
{rank 0/128} MD step = 279200 step time: 00:00:00.343457 Performance: 32.186 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 11:53:22,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 139.1 8402.8 15245 -6842.5 -6842.5 0.00040002 0.00045717 0.00053336 45150 2024-05-09 11:53:54,071 INFO [main.py:798]
{rank 0/128} MD step = 279300 step time: 00:00:00.380252 Performance: 32.188 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 11:54:06,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 139.93 8490 15337 -6847 -6847 0.00020954 0.00055241 0.00051431 45182 2024-05-09 11:54:35,014 INFO [main.py:798]
{rank 0/128} MD step = 279400 step time: 00:00:00.288135 Performance: 32.191 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 11:54:52,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 139.45 8409.9 15284 -6873.6 -6873.6 0.00019049 0.00034288 0.0007048 45171 2024-05-09 11:55:23,136 INFO [main.py:798]
{rank 0/128} MD step = 279500 step time: 00:00:00.303484 Performance: 32.192 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-09 11:55:36,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 142.79 8748.7 15650 -6901.5 -6901.5 0.00053336 0.00038097 0.00038097 45174 2024-05-09 11:56:09,583 INFO [main.py:798]
{rank 0/128} MD step = 279600 step time: 00:00:00.279811 Performance: 32.194 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 11:56:21,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 140.55 8703.3 15404 -6700.9 -6700.9 0.00064766 0.00023811 0.00040002 45231 2024-05-09 11:56:54,592 INFO [main.py:798]
{rank 0/128} MD step = 279700 step time: 00:00:00.281387 Performance: 32.196 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 11:57:07,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 140.22 8562.6 15368 -6805.4 -6805.4 0.00041907 5.7146e-05 0.00045717 45244 2024-05-09 11:57:40,918 INFO [main.py:798]
{rank 0/128} MD step = 279800 step time: 00:00:00.277152 Performance: 32.197 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 11:57:56,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 139.55 8526.8 15295 -6768 -6768 0.00046669 0.00045717 0.00060956 45248 2024-05-09 11:58:32,318 INFO [main.py:798]
{rank 0/128} MD step = 279900 step time: 00:00:00.314962 Performance: 32.198 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 11:58:44,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 139.17 8400.5 15253 -6852.9 -6852.9 0.00011429 0.00024763 0.00053336 45253 2024-05-09 11:59:24,798 INFO [main.py:798]
{rank 0/128} MD step = 280000 step time: 00:00:00.403552 Performance: 32.198 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 11:59:40,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 137.63 8241.7 15085 -6842.9 -6842.9 0.00041907 0.00051431 0.00036193 45270 2024-05-09 12:00:21,294 INFO [main.py:798]
{rank 0/128} MD step = 280100 step time: 00:00:00.286749 Performance: 32.197 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:00:35,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 142.13 8691.5 15578 -6886.2 -6886.2 0.00032383 0.00038097 0.00032383 45289 2024-05-09 12:01:05,143 INFO [main.py:798]
{rank 0/128} MD step = 280200 step time: 00:00:00.282775 Performance: 32.200 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:01:19,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 139.64 8415.2 15305 -6889.5 -6889.5 0.00049527 0.00038097 0.00045717 45272 2024-05-09 12:02:02,171 INFO [main.py:798]
{rank 0/128} MD step = 280300 step time: 00:00:00.293480 Performance: 32.199 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:02:14,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 141.6 8754 15520 -6765.8 -6765.8 0.00030478 0.00057146 0.00060956 45330 2024-05-09 12:02:50,874 INFO [main.py:798]
{rank 0/128} MD step = 280400 step time: 00:00:00.347363 Performance: 32.200 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:03:05,787 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 140.84 8641.9 15436 -6793.9 -6793.9 0.00038097 0.00030478 0.00053336 45335 2024-05-09 12:03:41,021 INFO [main.py:798]
{rank 0/128} MD step = 280500 step time: 00:00:00.310978 Performance: 32.201 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:03:55,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 139.01 8432.4 15236 -6803.6 -6803.6 0.00049527 0.00038097 0.0003524 45350 2024-05-09 12:04:29,391 INFO [main.py:798]
{rank 0/128} MD step = 280600 step time: 00:00:00.401937 Performance: 32.202 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:04:47,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 141.04 8551.3 15458 -6907.1 -6907.1 0.00051431 0.00047622 0.00038097 45367 2024-05-09 12:05:30,435 INFO [main.py:798]
{rank 0/128} MD step = 280700 step time: 00:00:00.362215 Performance: 32.200 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-09 12:05:45,015 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 139.55 8428.5 15295 -6866.8 -6866.8 0.00034288 0.00030478 0.00043812 45365 2024-05-09 12:06:18,591 INFO [main.py:798]
{rank 0/128} MD step = 280800 step time: 00:00:00.352318 Performance: 32.201 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:06:30,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 138.96 8364.7 15230 -6865.5 -6865.5 0.00028573 0.00034288 0.00068575 45380 2024-05-09 12:06:59,743 INFO [main.py:798]
{rank 0/128} MD step = 280900 step time: 00:00:00.276834 Performance: 32.204 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:07:13,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 139.93 8509.2 15337 -6827.4 -6827.4 0.00041907 0.00045717 0.00047622 45400 2024-05-09 12:07:46,497 INFO [main.py:798]
{rank 0/128} MD step = 281000 step time: 00:00:00.350158 Performance: 32.206 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:07:57,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 140.41 8557 15389 -6832.1 -6832.1 0.00038097 0.00026668 0.00060956 45407 2024-05-09 12:08:27,970 INFO [main.py:798]
{rank 0/128} MD step = 281100 step time: 00:00:00.329418 Performance: 32.208 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:08:44,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 139.27 8531.6 15264 -6732.9 -6732.9 0.00045717 0.00022858 0.00057146 45446 2024-05-09 12:09:16,960 INFO [main.py:798]
{rank 0/128} MD step = 281200 step time: 00:00:00.373260 Performance: 32.209 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:09:29,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 137.27 8122.3 15045 -6922.7 -6922.7 0.00040002 0.00045717 0.00060956 45438 2024-05-09 12:10:00,840 INFO [main.py:798]
{rank 0/128} MD step = 281300 step time: 00:00:00.356985 Performance: 32.211 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:10:09,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 138.44 8254.4 15173 -6918.4 -6918.4 0.00045717 0.00053336 0.00045717 45457 2024-05-09 12:10:46,039 INFO [main.py:798]
{rank 0/128} MD step = 281400 step time: 00:00:00.386811 Performance: 32.213 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:10:59,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 138.96 8448 15230 -6782.4 -6782.4 0.00041907 0.0003905 0.00047622 45494 2024-05-09 12:11:30,073 INFO [main.py:798]
{rank 0/128} MD step = 281500 step time: 00:00:00.271307 Performance: 32.215 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:11:43,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 140.08 8610.7 15353 -6742.7 -6742.7 0.00050479 0.00047622 0.00026668 45517 2024-05-09 12:12:17,330 INFO [main.py:798]
{rank 0/128} MD step = 281600 step time: 00:00:00.257090 Performance: 32.216 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:12:49,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 142 8717.4 15563 -6845.6 -6845.6 0.00040002 0.00030478 0.00050479 45526 2024-05-09 12:13:20,138 INFO [main.py:798]
{rank 0/128} MD step = 281700 step time: 00:00:00.279595 Performance: 32.214 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:13:33,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 138.73 8423.7 15205 -6780.9 -6780.9 0.00045717 0.00038097 0.00059051 45522 2024-05-09 12:14:07,548 INFO [main.py:798]
{rank 0/128} MD step = 281800 step time: 00:00:00.347494 Performance: 32.216 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:14:25,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 139.81 8495.4 15324 -6828.1 -6828.1 0.00032859 0.00057146 0.00049527 45562 2024-05-09 12:14:57,778 INFO [main.py:798]
{rank 0/128} MD step = 281900 step time: 00:00:00.330013 Performance: 32.217 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:15:12,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 137.53 8242.5 15074 -6831.5 -6831.5 3.8097e-05 0.00021906 0.00053336 45589 2024-05-09 12:15:51,429 INFO [main.py:798]
{rank 0/128} MD step = 282000 step time: 00:00:00.323862 Performance: 32.217 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:16:05,124 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 140.4 8534.9 15389 -6853.6 -6853.6 0.00038097 0.0003905 0.00053336 45590 2024-05-09 12:16:38,173 INFO [main.py:798]
{rank 0/128} MD step = 282100 step time: 00:00:00.321467 Performance: 32.218 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-09 12:16:52,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 138.22 8283.7 15149 -6865 -6865 0.00026668 0.00030478 0.00041907 45634 2024-05-09 12:17:24,215 INFO [main.py:798]
{rank 0/128} MD step = 282200 step time: 00:00:00.294514 Performance: 32.220 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:17:37,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 139.26 8436.5 15263 -6826.2 -6826.2 0.00028573 0.00041907 0.00041907 45643 2024-05-09 12:18:15,328 INFO [main.py:798]
{rank 0/128} MD step = 282300 step time: 00:00:00.298607 Performance: 32.220 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:18:29,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 138.77 8398 15209 -6811.2 -6811.2 0.00047146 0.00045717 0.00067147 45672 2024-05-09 12:19:02,171 INFO [main.py:798]
{rank 0/128} MD step = 282400 step time: 00:00:00.310787 Performance: 32.222 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:19:18,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 138.78 8338.6 15210 -6871.4 -6871.4 0.00034288 0.00047622 0.00057146 45671 2024-05-09 12:19:46,977 INFO [main.py:798]
{rank 0/128} MD step = 282500 step time: 00:00:00.319455 Performance: 32.223 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:19:59,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 140.83 8633.2 15435 -6801.8 -6801.8 0.00030478 0.00028573 0.00064766 45690 2024-05-09 12:20:34,758 INFO [main.py:798]
{rank 0/128} MD step = 282600 step time: 00:00:00.343721 Performance: 32.225 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:20:52,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 140.61 8563.9 15411 -6847.3 -6847.3 0.00028573 0.00026668 0.00064766 45720 2024-05-09 12:21:23,545 INFO [main.py:798]
{rank 0/128} MD step = 282700 step time: 00:00:00.287009 Performance: 32.226 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:21:38,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 139.63 8488.1 15303 -6815.1 -6815.1 0.00036193 0.00049527 0.00045717 45733 2024-05-09 12:22:11,253 INFO [main.py:798]
{rank 0/128} MD step = 282800 step time: 00:00:00.313439 Performance: 32.227 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:22:25,740 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 140.26 8519.4 15372 -6852.9 -6852.9 0.00019049 0.00041907 0.00028573 45781 2024-05-09 12:23:04,788 INFO [main.py:798]
{rank 0/128} MD step = 282900 step time: 00:00:00.347532 Performance: 32.227 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:23:18,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 141.45 8630 15503 -6873.4 -6873.4 0.00034288 0.00034288 0.00030478 45768 2024-05-09 12:23:54,304 INFO [main.py:798]
{rank 0/128} MD step = 283000 step time: 00:00:00.342948 Performance: 32.228 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:24:10,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 140.64 8489.8 15415 -6924.8 -6924.8 0.00022858 0.00048574 0.00057146 45815 2024-05-09 12:24:42,797 INFO [main.py:798]
{rank 0/128} MD step = 283100 step time: 00:00:00.345769 Performance: 32.229 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:24:58,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 140.9 8627.2 15443 -6815.5 -6815.5 0.00041907 0.00030478 0.00056194 45826 2024-05-09 12:25:38,654 INFO [main.py:798]
{rank 0/128} MD step = 283200 step time: 00:00:00.362927 Performance: 32.228 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:25:52,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 140.95 8553.5 15449 -6895.3 -6895.3 0.00038097 0.00038097 0.00055241 45832 2024-05-09 12:26:23,065 INFO [main.py:798]
{rank 0/128} MD step = 283300 step time: 00:00:00.385319 Performance: 32.230 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:26:37,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 141.98 8722.5 15561 -6838.5 -6838.5 3.8097e-05 0.00022858 0.00052384 45866 2024-05-09 12:27:13,354 INFO [main.py:798]
{rank 0/128} MD step = 283400 step time: 00:00:00.359642 Performance: 32.231 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:27:24,409 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 140.75 8574.9 15427 -6851.7 -6851.7 0.00045717 0.00026668 0.00064766 45868 2024-05-09 12:27:55,596 INFO [main.py:798]
{rank 0/128} MD step = 283500 step time: 00:00:00.354091 Performance: 32.234 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:28:09,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 140.99 8580.3 15452 -6871.9 -6871.9 0.00051431 0.00036193 0.00049527 45895 2024-05-09 12:28:39,846 INFO [main.py:798]
{rank 0/128} MD step = 283600 step time: 00:00:00.350057 Performance: 32.236 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-09 12:28:51,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 138.74 8361.5 15206 -6844.5 -6844.5 0.00019049 0.00011429 0.00057146 45907 2024-05-09 12:29:21,911 INFO [main.py:798]
{rank 0/128} MD step = 283700 step time: 00:00:00.352553 Performance: 32.238 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:29:33,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 138.15 8276.2 15141 -6865.3 -6865.3 0.00041907 0.00038097 0.00060956 45909 2024-05-09 12:30:04,323 INFO [main.py:798]
{rank 0/128} MD step = 283800 step time: 00:00:00.294493 Performance: 32.240 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:30:18,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 139.78 8456.7 15320 -6863.3 -6863.3 0.00032383 0.00028573 0.00055241 45912 2024-05-09 12:30:50,920 INFO [main.py:798]
{rank 0/128} MD step = 283900 step time: 00:00:00.291618 Performance: 32.242 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:31:02,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 141.8 8743.8 15541 -6797.4 -6797.4 0.00036193 0.0003524 0.00046669 45942 2024-05-09 12:31:40,141 INFO [main.py:798]
{rank 0/128} MD step = 284000 step time: 00:00:00.409857 Performance: 32.243 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:31:52,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 139.12 8358.5 15247 -6888.7 -6888.7 0.00051431 0.00038097 0.00043812 45940 2024-05-09 12:32:25,207 INFO [main.py:798]
{rank 0/128} MD step = 284100 step time: 00:00:00.387085 Performance: 32.245 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:32:36,485 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 139.44 8441.2 15283 -6842.1 -6842.1 0.00036193 0.00043812 0.00064766 45972 2024-05-09 12:33:14,025 INFO [main.py:798]
{rank 0/128} MD step = 284200 step time: 00:00:00.303138 Performance: 32.246 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:33:38,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 139.46 8450.5 15285 -6834.4 -6834.4 0.0003143 0.00043812 0.0007429 45975 2024-05-09 12:34:06,460 INFO [main.py:798]
{rank 0/128} MD step = 284300 step time: 00:00:00.266156 Performance: 32.246 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:34:17,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 139.42 8406.8 15281 -6874.2 -6874.2 0.00038097 0.00022858 0.00053336 45993 2024-05-09 12:34:55,476 INFO [main.py:798]
{rank 0/128} MD step = 284400 step time: 00:00:00.280592 Performance: 32.247 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:35:09,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 140.9 8542.5 15442 -6899.8 -6899.8 0.00041907 0.0003905 0.00055241 46021 2024-05-09 12:35:48,186 INFO [main.py:798]
{rank 0/128} MD step = 284500 step time: 00:00:00.329822 Performance: 32.247 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:36:00,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 141.79 8692.7 15541 -6847.8 -6847.8 0.00038097 0.00038097 0.00047622 46026 2024-05-09 12:36:34,880 INFO [main.py:798]
{rank 0/128} MD step = 284600 step time: 00:00:00.306372 Performance: 32.248 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:36:45,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 141.52 8655.6 15511 -6855.6 -6855.6 0.00038097 0.00051431 0.00076195 46048 2024-05-09 12:37:19,265 INFO [main.py:798]
{rank 0/128} MD step = 284700 step time: 00:00:00.361902 Performance: 32.250 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:37:34,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 140.76 8582.2 15427 -6844.7 -6844.7 0.00053336 0.00034288 0.00053336 46084 2024-05-09 12:38:06,340 INFO [main.py:798]
{rank 0/128} MD step = 284800 step time: 00:00:00.320615 Performance: 32.252 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:38:22,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 142.22 8777.4 15587 -6809.9 -6809.9 0.00028573 0.00040955 0.00050479 46083 2024-05-09 12:38:53,524 INFO [main.py:798]
{rank 0/128} MD step = 284900 step time: 00:00:00.286883 Performance: 32.253 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-09 12:39:06,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 138.67 8319.5 15198 -6878.7 -6878.7 0.00026668 0.00034288 0.00045717 46086 2024-05-09 12:39:44,857 INFO [main.py:798]
{rank 0/128} MD step = 285000 step time: 00:00:00.350927 Performance: 32.254 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:39:57,557 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 138.43 8324.2 15172 -6847.4 -6847.4 0.00041907 0.00030478 0.00041907 46120 2024-05-09 12:40:30,721 INFO [main.py:798]
{rank 0/128} MD step = 285100 step time: 00:00:00.326032 Performance: 32.255 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:40:45,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 138.6 8347.1 15191 -6844.1 -6844.1 0.00030478 0.00048574 0.00041907 46136 2024-05-09 12:41:18,563 INFO [main.py:798]
{rank 0/128} MD step = 285200 step time: 00:00:00.345146 Performance: 32.256 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:41:33,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 140.94 8520.7 15447 -6926.3 -6926.3 0.00036193 0.00045717 0.00047622 46162 2024-05-09 12:42:06,107 INFO [main.py:798]
{rank 0/128} MD step = 285300 step time: 00:00:00.328740 Performance: 32.258 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:42:21,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 141.07 8611.1 15462 -6850.6 -6850.6 0.00051431 0.00034288 0.00022858 46187 2024-05-09 12:42:53,215 INFO [main.py:798]
{rank 0/128} MD step = 285400 step time: 00:00:00.365168 Performance: 32.259 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:43:06,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 139.89 8484.2 15332 -6847.7 -6847.7 0.00024763 0.0004286 0.00040002 46192 2024-05-09 12:43:40,748 INFO [main.py:798]
{rank 0/128} MD step = 285500 step time: 00:00:00.344629 Performance: 32.260 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:43:54,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 141.35 8718.1 15492 -6774.4 -6774.4 0.00053336 0.00034288 0.00053336 46232 2024-05-09 12:44:26,368 INFO [main.py:798]
{rank 0/128} MD step = 285600 step time: 00:00:00.311245 Performance: 32.262 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:44:41,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 139.22 8461.8 15258 -6796.4 -6796.4 0.00038097 0.00041907 0.00041907 46243 2024-05-09 12:45:13,021 INFO [main.py:798]
{rank 0/128} MD step = 285700 step time: 00:00:00.364744 Performance: 32.263 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:45:31,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 140.3 8547.8 15377 -6829.2 -6829.2 0.00043812 0.00020954 0.00033335 46257 2024-05-09 12:46:00,246 INFO [main.py:798]
{rank 0/128} MD step = 285800 step time: 00:00:00.304263 Performance: 32.265 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:46:14,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 140.31 8580.8 15378 -6797.2 -6797.2 0.00045717 0.00058575 0.00036193 46273 2024-05-09 12:46:50,741 INFO [main.py:798]
{rank 0/128} MD step = 285900 step time: 00:00:00.314200 Performance: 32.265 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:47:03,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 139.79 8447.4 15321 -6873.7 -6873.7 0.00053336 0.00049527 0.00041907 46271 2024-05-09 12:47:37,641 INFO [main.py:798]
{rank 0/128} MD step = 286000 step time: 00:00:00.304351 Performance: 32.267 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:47:53,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 139.88 8508 15331 -6823 -6823 0.00038097 0.00045717 0.00048574 46311 2024-05-09 12:48:25,658 INFO [main.py:798]
{rank 0/128} MD step = 286100 step time: 00:00:00.317941 Performance: 32.268 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:48:36,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 140.1 8570.6 15355 -6784.4 -6784.4 0.00038097 0.00049527 0.00040002 46337 2024-05-09 12:49:09,490 INFO [main.py:798]
{rank 0/128} MD step = 286200 step time: 00:00:00.297229 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-09 12:49:21,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 141.62 8759.1 15522 -6762.9 -6762.9 0.00028573 0.00038097 0.00049527 46347 2024-05-09 12:49:59,781 INFO [main.py:798]
{rank 0/128} MD step = 286300 step time: 00:00:00.375719 Performance: 32.271 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:50:12,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 140.38 8461.4 15386 -6924.7 -6924.7 0.00034288 0.00011429 0.00047622 46361 2024-05-09 12:50:47,273 INFO [main.py:798]
{rank 0/128} MD step = 286400 step time: 00:00:00.377701 Performance: 32.272 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:50:59,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 140.13 8513.5 15358 -6844.8 -6844.8 0.00045717 0.00049527 0.00053336 46379 2024-05-09 12:51:27,231 INFO [main.py:798]
{rank 0/128} MD step = 286500 step time: 00:00:00.304984 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:51:50,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 140 8539.3 15345 -6805.2 -6805.2 0.00046669 0.00038097 0.00060956 46391 2024-05-09 12:52:21,666 INFO [main.py:798]
{rank 0/128} MD step = 286600 step time: 00:00:00.307618 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:52:42,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 140.09 8538.8 15354 -6815 -6815 0.00040478 0.00049527 0.00045717 46386 2024-05-09 12:53:15,321 INFO [main.py:798]
{rank 0/128} MD step = 286700 step time: 00:00:00.308519 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:53:28,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 139.48 8499.8 15288 -6787.9 -6787.9 0.00045717 0.00038097 0.00057146 46423 2024-05-09 12:54:02,833 INFO [main.py:798]
{rank 0/128} MD step = 286800 step time: 00:00:00.339498 Performance: 32.276 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:54:17,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 139.02 8377.6 15237 -6859.4 -6859.4 0.00049527 0.00030478 0.00060956 46408 2024-05-09 12:54:54,250 INFO [main.py:798]
{rank 0/128} MD step = 286900 step time: 00:00:00.380273 Performance: 32.276 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:55:20,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 140.43 8557.6 15391 -6833.7 -6833.7 0.00038097 0.0003905 0.00038097 46437 2024-05-09 12:55:52,894 INFO [main.py:798]
{rank 0/128} MD step = 287000 step time: 00:00:00.357931 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:56:06,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 138.96 8445.5 15230 -6784.8 -6784.8 0.00047622 0.00041907 0.00057146 46461 2024-05-09 12:56:34,515 INFO [main.py:798]
{rank 0/128} MD step = 287100 step time: 00:00:00.308442 Performance: 32.278 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:56:56,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 138.96 8395.8 15230 -6834.2 -6834.2 0.00024763 0.00060956 0.00053336 46457 2024-05-09 12:57:27,110 INFO [main.py:798]
{rank 0/128} MD step = 287200 step time: 00:00:00.298994 Performance: 32.278 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:57:39,403 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 140.92 8553.7 15445 -6891 -6891 0.00027144 0.00045717 0.00022858 46482 2024-05-09 12:58:18,748 INFO [main.py:798]
{rank 0/128} MD step = 287300 step time: 00:00:00.331498 Performance: 32.278 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:58:32,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 140.75 8554.6 15426 -6871.6 -6871.6 0 0.00019049 0.00045717 46497 2024-05-09 12:59:06,425 INFO [main.py:798]
{rank 0/128} MD step = 287400 step time: 00:00:00.295136 Performance: 32.280 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 12:59:29,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 139.04 8343.6 15239 -6895.3 -6895.3 0.00043812 0.00041907 0.00043812 46511 2024-05-09 13:00:02,418 INFO [main.py:798]
{rank 0/128} MD step = 287500 step time: 00:00:00.347179 Performance: 32.279 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-09 13:00:16,447 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 141.77 8744.4 15539 -6794.3 -6794.3 0.00015239 0.00038097 0.0006667 46521 2024-05-09 13:00:49,172 INFO [main.py:798]
{rank 0/128} MD step = 287600 step time: 00:00:00.389728 Performance: 32.281 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:01:02,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 140.01 8491.1 15345 -6854.3 -6854.3 0.00041907 0.00057146 0.00053336 46546 2024-05-09 13:01:33,054 INFO [main.py:798]
{rank 0/128} MD step = 287700 step time: 00:00:00.394418 Performance: 32.283 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:01:52,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 139.3 8404.9 15267 -6862.2 -6862.2 0.00034288 0.00034288 0.00053336 46556 2024-05-09 13:02:24,298 INFO [main.py:798]
{rank 0/128} MD step = 287800 step time: 00:00:00.369590 Performance: 32.283 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:02:37,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 139.14 8343.5 15250 -6906.8 -6906.8 0.00032383 0.00022858 0.00051431 46549 2024-05-09 13:03:06,549 INFO [main.py:798]
{rank 0/128} MD step = 287900 step time: 00:00:00.296434 Performance: 32.285 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:03:20,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 137.35 8185.1 15054 -6869 -6869 0.00030478 0.00024763 0.00045717 46577 2024-05-09 13:03:56,165 INFO [main.py:798]
{rank 0/128} MD step = 288000 step time: 00:00:00.304422 Performance: 32.286 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:04:11,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 138.57 8296.2 15188 -6891.6 -6891.6 0.00049527 0.00024763 0.00060956 46596 2024-05-09 13:04:51,861 INFO [main.py:798]
{rank 0/128} MD step = 288100 step time: 00:00:00.384056 Performance: 32.286 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:05:04,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 140.79 8641.7 15431 -6788.9 -6788.9 0.00057146 0.00011429 0.00043812 46637 2024-05-09 13:05:36,350 INFO [main.py:798]
{rank 0/128} MD step = 288200 step time: 00:00:00.320225 Performance: 32.288 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-09 13:05:51,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 139.87 8469.7 15330 -6860.6 -6860.6 0.00034288 0.00057146 0.00043812 46637 2024-05-09 13:06:23,908 INFO [main.py:798]
{rank 0/128} MD step = 288300 step time: 00:00:00.305846 Performance: 32.289 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:06:37,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 137.69 8238.7 15091 -6852.5 -6852.5 0.0006667 0.00036193 0.00057146 46644 2024-05-09 13:07:08,242 INFO [main.py:798]
{rank 0/128} MD step = 288400 step time: 00:00:00.302147 Performance: 32.291 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:07:21,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 138.18 8296.6 15144 -6847.7 -6847.7 0.00053336 0.00034288 0.00045717 46651 2024-05-09 13:07:51,297 INFO [main.py:798]
{rank 0/128} MD step = 288500 step time: 00:00:00.315323 Performance: 32.293 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:08:05,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 140.08 8545.5 15353 -6807.3 -6807.3 0.00036193 0.00036193 0.00053336 46682 2024-05-09 13:08:42,488 INFO [main.py:798]
{rank 0/128} MD step = 288600 step time: 00:00:00.254985 Performance: 32.293 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:08:55,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 141.57 8653 15516 -6863.3 -6863.3 0.00046669 0.00047622 0.00051431 46688 2024-05-09 13:09:29,637 INFO [main.py:798]
{rank 0/128} MD step = 288700 step time: 00:00:00.321366 Performance: 32.295 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:09:42,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 141.15 8630.4 15471 -6840.2 -6840.2 0.00041907 0.00029525 0.00049527 46730 2024-05-09 13:10:15,335 INFO [main.py:798]
{rank 0/128} MD step = 288800 step time: 00:00:00.311643 Performance: 32.296 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:10:26,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 139.32 8481.7 15270 -6788.4 -6788.4 0.00051431 0.00036193 0.00034288 46742 2024-05-09 13:11:00,089 INFO [main.py:798]
{rank 0/128} MD step = 288900 step time: 00:00:00.315829 Performance: 32.298 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:11:14,096 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 141.4 8618.2 15498 -6879.8 -6879.8 0.00038097 0.00032383 0.00034288 46769 2024-05-09 13:11:48,986 INFO [main.py:798]
{rank 0/128} MD step = 289000 step time: 00:00:00.335597 Performance: 32.299 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:12:06,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 141.49 8699.3 15507 -6807.8 -6807.8 0.00041907 0.00058099 0.00053336 46779 2024-05-09 13:12:38,244 INFO [main.py:798]
{rank 0/128} MD step = 289100 step time: 00:00:00.354837 Performance: 32.300 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:12:50,515 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 140.04 8507.8 15349 -6840.9 -6840.9 0.00037145 0.00058099 0.00049527 46799 2024-05-09 13:13:25,383 INFO [main.py:798]
{rank 0/128} MD step = 289200 step time: 00:00:00.322483 Performance: 32.301 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:13:38,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 138.52 8326.1 15181 -6855.4 -6855.4 0.00026668 0.00022858 0.00038097 46794 2024-05-09 13:14:12,124 INFO [main.py:798]
{rank 0/128} MD step = 289300 step time: 00:00:00.347328 Performance: 32.303 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:14:24,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 140.74 8602.7 15425 -6822.5 -6822.5 0.00030478 0.00038097 0.00030478 46819 2024-05-09 13:14:56,082 INFO [main.py:798]
{rank 0/128} MD step = 289400 step time: 00:00:00.311679 Performance: 32.305 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-09 13:15:07,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 141.44 8626.3 15502 -6875.5 -6875.5 0.00053336 0.00051431 0.00057146 46817 2024-05-09 13:15:38,959 INFO [main.py:798]
{rank 0/128} MD step = 289500 step time: 00:00:00.364523 Performance: 32.307 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:15:55,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 137.73 8258 15095 -6837.1 -6837.1 0.0005667 0.00026668 0.00053336 46818 2024-05-09 13:16:26,697 INFO [main.py:798]
{rank 0/128} MD step = 289600 step time: 00:00:00.374409 Performance: 32.308 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:16:38,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 139.63 8449.1 15304 -6854.5 -6854.5 0.00053336 0.00049527 0.00055241 46820 2024-05-09 13:17:08,050 INFO [main.py:798]
{rank 0/128} MD step = 289700 step time: 00:00:00.356251 Performance: 32.311 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:17:19,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 140.56 8612.7 15405 -6792.7 -6792.7 0.00036193 0.00024763 0.00045717 46864 2024-05-09 13:17:51,140 INFO [main.py:798]
{rank 0/128} MD step = 289800 step time: 00:00:00.275554 Performance: 32.313 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:18:03,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 139.68 8508.5 15309 -6800.2 -6800.2 0.00024763 0.00034288 0.0006667 46845 2024-05-09 13:18:37,363 INFO [main.py:798]
{rank 0/128} MD step = 289900 step time: 00:00:00.257783 Performance: 32.314 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:18:50,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 139.05 8433.2 15240 -6807.2 -6807.2 0.00049527 0.00034288 0.00055241 46882 2024-05-09 13:19:25,614 INFO [main.py:798]
{rank 0/128} MD step = 290000 step time: 00:00:00.319405 Performance: 32.316 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:19:35,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 140.81 8609.4 15433 -6823.6 -6823.6 0.00051431 0.00028573 0.00047622 46906 2024-05-09 13:20:09,133 INFO [main.py:798]
{rank 0/128} MD step = 290100 step time: 00:00:00.297827 Performance: 32.318 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:20:20,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 139.38 8359.5 15276 -6916.4 -6916.4 0.00026668 0.00055241 0.00055241 46936 2024-05-09 13:20:51,337 INFO [main.py:798]
{rank 0/128} MD step = 290200 step time: 00:00:00.278513 Performance: 32.320 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:21:06,203 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 137.18 8185.1 15036 -6850.5 -6850.5 0.00047622 7.6195e-05 0.00045717 46912 2024-05-09 13:21:39,730 INFO [main.py:798]
{rank 0/128} MD step = 290300 step time: 00:00:00.260684 Performance: 32.321 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-09 13:21:52,392 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 139.84 8560.7 15327 -6766.4 -6766.4 0.00032383 0.00025716 0.00028573 46970 2024-05-09 13:22:27,425 INFO [main.py:798]
{rank 0/128} MD step = 290400 step time: 00:00:00.355007 Performance: 32.322 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-09 13:22:40,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 140.71 8609.3 15422 -6812.8 -6812.8 0.00041907 0.00028573 0.00053336 46970 2024-05-09 13:23:16,790 INFO [main.py:798]
{rank 0/128} MD step = 290500 step time: 00:00:00.343557 Performance: 32.323 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-09 13:23:28,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 140.58 8526.8 15407 -6880.7 -6880.7 0.00030478 0.00045717 0.00049527 46962 2024-05-09 13:23:59,470 INFO [main.py:798]
{rank 0/128} MD step = 290600 step time: 00:00:00.362056 Performance: 32.325 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:24:15,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 136.32 8052.7 14940 -6887.7 -6887.7 0.00022858 0.00036193 0.00047622 46973 2024-05-09 13:24:46,753 INFO [main.py:798]
{rank 0/128} MD step = 290700 step time: 00:00:00.386994 Performance: 32.327 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:25:00,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 141.83 8657.1 15545 -6887.4 -6887.4 0.00049527 0.00041907 0.00051431 46985 2024-05-09 13:25:35,726 INFO [main.py:798]
{rank 0/128} MD step = 290800 step time: 00:00:00.369873 Performance: 32.328 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:25:50,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 138.53 8313.6 15183 -6869.3 -6869.3 0.00051431 0.00030478 0.00045717 46978 2024-05-09 13:26:22,343 INFO [main.py:798]
{rank 0/128} MD step = 290900 step time: 00:00:00.355977 Performance: 32.329 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:26:36,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 141.81 8754.7 15543 -6788.2 -6788.2 0.00057146 0.00038097 0.00055241 47005 2024-05-09 13:27:06,840 INFO [main.py:798]
{rank 0/128} MD step = 291000 step time: 00:00:00.308237 Performance: 32.331 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:27:18,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 139.02 8453.7 15237 -6783 -6783 0.00045717 0.00032383 0.00054289 47015 2024-05-09 13:27:51,359 INFO [main.py:798]
{rank 0/128} MD step = 291100 step time: 00:00:00.394304 Performance: 32.333 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:28:05,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 140.33 8475.3 15380 -6905.2 -6905.2 0.00045717 0.00038574 0.00030478 47041 2024-05-09 13:28:42,932 INFO [main.py:798]
{rank 0/128} MD step = 291200 step time: 00:00:00.351103 Performance: 32.333 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:28:53,861 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 138.35 8173.1 15163 -6989.7 -6989.7 0.00015239 0.0003524 0.00040002 47041 2024-05-09 13:29:27,572 INFO [main.py:798]
{rank 0/128} MD step = 291300 step time: 00:00:00.357079 Performance: 32.335 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:29:41,453 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 142.72 8712.5 15643 -6930 -6930 0.0001762 0.00015239 0.00051431 47054 2024-05-09 13:30:13,797 INFO [main.py:798]
{rank 0/128} MD step = 291400 step time: 00:00:00.378114 Performance: 32.336 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:30:26,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 140.14 8514.4 15360 -6845.6 -6845.6 0.00055241 0.00034288 0.00047622 47102 2024-05-09 13:30:56,285 INFO [main.py:798]
{rank 0/128} MD step = 291500 step time: 00:00:00.323464 Performance: 32.339 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-09 13:31:09,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 139.18 8402.4 15255 -6852.3 -6852.3 0.00038097 0.00038097 0.00030478 47111 2024-05-09 13:31:38,692 INFO [main.py:798]
{rank 0/128} MD step = 291600 step time: 00:00:00.287706 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:32:00,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 139.84 8457.5 15327 -6869.5 -6869.5 0.00041907 0.00032383 0.00045717 47127 2024-05-09 13:32:32,971 INFO [main.py:798]
{rank 0/128} MD step = 291700 step time: 00:00:00.284232 Performance: 32.341 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:32:45,022 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 140.83 8667.4 15436 -6768.3 -6768.3 0.00036193 0.0003143 0.00045717 47127 2024-05-09 13:33:14,517 INFO [main.py:798]
{rank 0/128} MD step = 291800 step time: 00:00:00.325326 Performance: 32.343 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:33:32,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 137.7 8177.3 15092 -6914.5 -6914.5 0.00030478 0.00038097 0.00047622 47158 2024-05-09 13:34:06,061 INFO [main.py:798]
{rank 0/128} MD step = 291900 step time: 00:00:00.304788 Performance: 32.344 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:34:22,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 139.96 8461.4 15340 -6878.7 -6878.7 0.00060956 0.00049527 0.00041907 47170 2024-05-09 13:34:55,429 INFO [main.py:798]
{rank 0/128} MD step = 292000 step time: 00:00:00.299110 Performance: 32.344 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:35:08,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 138.61 8297.6 15192 -6894.4 -6894.4 0.00026668 0.00043812 0.00038097 47190 2024-05-09 13:35:40,705 INFO [main.py:798]
{rank 0/128} MD step = 292100 step time: 00:00:00.315899 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:35:54,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 137.83 8248.8 15106 -6857.3 -6857.3 0.00045717 0.00030478 0.00053336 47199 2024-05-09 13:36:29,029 INFO [main.py:798]
{rank 0/128} MD step = 292200 step time: 00:00:00.350818 Performance: 32.347 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:36:47,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 140.54 8513.4 15404 -6890.3 -6890.3 0.00029049 0.00046669 0.00041907 47227 2024-05-09 13:37:21,533 INFO [main.py:798]
{rank 0/128} MD step = 292300 step time: 00:00:00.310811 Performance: 32.347 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:37:37,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 136.01 8070.6 14907 -6836.2 -6836.2 0.00030478 0.00034288 0.00068575 47232 2024-05-09 13:38:09,811 INFO [main.py:798]
{rank 0/128} MD step = 292400 step time: 00:00:00.291632 Performance: 32.348 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:38:24,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 139.7 8467.4 15311 -6843.8 -6843.8 0.00043812 0.00055241 0.00049527 47251 2024-05-09 13:38:58,863 INFO [main.py:798]
{rank 0/128} MD step = 292500 step time: 00:00:00.372551 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:39:19,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 139.33 8474.8 15271 -6796.4 -6796.4 0.00052384 0.00049527 0.00050479 47260 2024-05-09 13:39:51,493 INFO [main.py:798]
{rank 0/128} MD step = 292600 step time: 00:00:00.334570 Performance: 32.350 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:40:11,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 139.55 8529.8 15295 -6764.8 -6764.8 0.00026668 0.00030478 0.00049527 47279 2024-05-09 13:40:45,847 INFO [main.py:798]
{rank 0/128} MD step = 292700 step time: 00:00:00.325899 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:41:05,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 138.04 8313.3 15129 -6816 -6816 0.00049527 0.00030478 0.00041907 47310 2024-05-09 13:41:38,033 INFO [main.py:798]
{rank 0/128} MD step = 292800 step time: 00:00:00.323749 Performance: 32.350 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:41:56,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 138.88 8431.4 15221 -6790 -6790 0.00053336 0.00036193 0.00060003 47316 2024-05-09 13:42:39,860 INFO [main.py:798]
{rank 0/128} MD step = 292900 step time: 00:00:00.363713 Performance: 32.348 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:42:53,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 138.42 8287.7 15171 -6883.4 -6883.4 0.00040002 0.00038097 0.00038097 47327 2024-05-09 13:43:27,577 INFO [main.py:798]
{rank 0/128} MD step = 293000 step time: 00:00:00.342872 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:43:39,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 138.52 8385.4 15182 -6796.4 -6796.4 0.00043812 0.00038097 0.00041907 47384 2024-05-09 13:44:08,365 INFO [main.py:798]
{rank 0/128} MD step = 293100 step time: 00:00:00.292582 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:44:18,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 141.34 8722 15491 -6769.2 -6769.2 0.00036193 0.00045717 0.00046669 47367 2024-05-09 13:44:53,837 INFO [main.py:798]
{rank 0/128} MD step = 293200 step time: 00:00:00.368453 Performance: 32.353 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:45:06,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 140.49 8636.4 15398 -6761.6 -6761.6 0.00026668 0.00022858 0.00064766 47405 2024-05-09 13:45:38,859 INFO [main.py:798]
{rank 0/128} MD step = 293300 step time: 00:00:00.333786 Performance: 32.355 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:45:57,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 138.81 8340.4 15214 -6873.5 -6873.5 0.00050003 0.0003143 0.00041907 47379 2024-05-09 13:46:28,907 INFO [main.py:798]
{rank 0/128} MD step = 293400 step time: 00:00:00.330333 Performance: 32.356 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-09 13:46:42,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 141.43 8610.5 15501 -6890.7 -6890.7 0.00045241 0.00023811 0.00044764 47389 2024-05-09 13:47:13,885 INFO [main.py:798]
{rank 0/128} MD step = 293500 step time: 00:00:00.308808 Performance: 32.357 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:47:28,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 140.61 8604 15411 -6807 -6807 0.00049527 0.00022858 0.00045717 47431 2024-05-09 13:47:59,837 INFO [main.py:798]
{rank 0/128} MD step = 293600 step time: 00:00:00.291069 Performance: 32.359 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:48:11,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 140.12 8443.7 15358 -6914.1 -6914.1 0.00025716 0.00049527 0.00060003 47443 2024-05-09 13:48:46,692 INFO [main.py:798]
{rank 0/128} MD step = 293700 step time: 00:00:00.297069 Performance: 32.360 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:48:59,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 139 8379 15234 -6855.2 -6855.2 0.00043812 0.00015239 0.00047622 47453 2024-05-09 13:49:38,182 INFO [main.py:798]
{rank 0/128} MD step = 293800 step time: 00:00:00.254450 Performance: 32.361 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:49:48,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 141.59 8610.3 15518 -6907.9 -6907.9 0.00032383 0.00028573 0.00036193 47460 2024-05-09 13:50:21,685 INFO [main.py:798]
{rank 0/128} MD step = 293900 step time: 00:00:00.330261 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:50:32,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 139.71 8439.3 15312 -6873.1 -6873.1 0.00056194 0.00020954 0.00041907 47484 2024-05-09 13:51:07,578 INFO [main.py:798]
{rank 0/128} MD step = 294000 step time: 00:00:00.408722 Performance: 32.364 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:51:19,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 139.6 8486.1 15301 -6814.5 -6814.5 0.00013334 0.00018096 0.00061908 47507 2024-05-09 13:51:51,164 INFO [main.py:798]
{rank 0/128} MD step = 294100 step time: 00:00:00.330507 Performance: 32.366 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:52:09,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 140.61 8591.7 15411 -6818.8 -6818.8 0.00040002 0.00022858 0.00041907 47504 2024-05-09 13:52:43,479 INFO [main.py:798]
{rank 0/128} MD step = 294200 step time: 00:00:00.340785 Performance: 32.367 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-09 13:52:52,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 140.3 8567.8 15377 -6809 -6809 0.00041907 0.0004286 0.00057146 47546 2024-05-09 13:53:32,456 INFO [main.py:798]
{rank 0/128} MD step = 294300 step time: 00:00:00.338434 Performance: 32.367 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 13:53:45,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 138.88 8401.2 15221 -6820.2 -6820.2 0.00057146 0.00034288 0.00043812 47559 2024-05-09 13:54:19,856 INFO [main.py:798]
{rank 0/128} MD step = 294400 step time: 00:00:00.367582 Performance: 32.369 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 13:54:30,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 140.51 8568.6 15400 -6831.6 -6831.6 0.00026668 0.00049527 0.00057146 47574 2024-05-09 13:55:05,463 INFO [main.py:798]
{rank 0/128} MD step = 294500 step time: 00:00:00.375565 Performance: 32.370 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 13:55:17,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 138.58 8377.6 15189 -6811.3 -6811.3 0.00051431 0.0003143 0.00034288 47600 2024-05-09 13:55:47,413 INFO [main.py:798]
{rank 0/128} MD step = 294600 step time: 00:00:00.307101 Performance: 32.373 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-09 13:55:59,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 139.53 8498.2 15292 -6794.2 -6794.2 0.00041907 0.00057146 0.00036193 47617 2024-05-09 13:56:31,652 INFO [main.py:798]
{rank 0/128} MD step = 294700 step time: 00:00:00.374047 Performance: 32.375 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 13:56:45,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 141.9 8784.7 15552 -6767.4 -6767.4 0.00041907 0.0003524 0.00049527 47656 2024-05-09 13:57:18,018 INFO [main.py:798]
{rank 0/128} MD step = 294800 step time: 00:00:00.376888 Performance: 32.376 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 13:57:29,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 142.24 8684.4 15590 -6905.5 -6905.5 0.00038097 0.00030478 0.00047622 47640 2024-05-09 13:58:01,402 INFO [main.py:798]
{rank 0/128} MD step = 294900 step time: 00:00:00.310832 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 13:58:13,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 139.91 8470.6 15334 -6863.3 -6863.3 0.00053336 0.00057146 0.00043812 47659 2024-05-09 13:58:53,135 INFO [main.py:798]
{rank 0/128} MD step = 295000 step time: 00:00:00.412780 Performance: 32.378 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 13:59:06,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 141.96 8739.7 15559 -6819.5 -6819.5 0.00045717 0.00043336 0.00020954 47685 2024-05-09 13:59:37,330 INFO [main.py:798]
{rank 0/128} MD step = 295100 step time: 00:00:00.322735 Performance: 32.380 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 13:59:50,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 140.62 8629.3 15413 -6783.3 -6783.3 0.00027621 0.00034288 0.00049527 47700 2024-05-09 14:00:21,603 INFO [main.py:798]
{rank 0/128} MD step = 295200 step time: 00:00:00.261896 Performance: 32.382 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:00:34,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 141.11 8615.2 15466 -6850.7 -6850.7 0.00038097 0.00038097 0.00041907 47726 2024-05-09 14:01:07,039 INFO [main.py:798]
{rank 0/128} MD step = 295300 step time: 00:00:00.269280 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:01:20,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 138.64 8321.9 15195 -6873.4 -6873.4 0.00041907 0.00051431 0.00021906 47764 2024-05-09 14:01:48,793 INFO [main.py:798]
{rank 0/128} MD step = 295400 step time: 00:00:00.328796 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:02:05,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 139.72 8440.9 15313 -6872.4 -6872.4 0.00019049 0.00051431 0.00034288 47747 2024-05-09 14:02:43,514 INFO [main.py:798]
{rank 0/128} MD step = 295500 step time: 00:00:00.314441 Performance: 32.386 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:02:59,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 139.92 8437.6 15336 -6898 -6898 0.00034764 0.00030478 0.00040002 47751 2024-05-09 14:03:32,007 INFO [main.py:798]
{rank 0/128} MD step = 295600 step time: 00:00:00.286443 Performance: 32.387 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:03:45,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 139.82 8525.9 15324 -6798.1 -6798.1 0.00034288 0.00043812 0.00045717 47776 2024-05-09 14:04:19,014 INFO [main.py:798]
{rank 0/128} MD step = 295700 step time: 00:00:00.270966 Performance: 32.388 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:04:33,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 139.46 8445.1 15285 -6840.2 -6840.2 0.00034288 0.00045717 0.0004286 47797 2024-05-09 14:05:07,276 INFO [main.py:798]
{rank 0/128} MD step = 295800 step time: 00:00:00.298019 Performance: 32.389 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:05:25,137 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 138.13 8323.1 15139 -6815.6 -6815.6 0.00034288 0.00047622 0.00062861 47817 2024-05-09 14:06:04,432 INFO [main.py:798]
{rank 0/128} MD step = 295900 step time: 00:00:00.286387 Performance: 32.388 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:06:18,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 139.64 8390.2 15305 -6914.7 -6914.7 0.00032383 0.00041907 0.00047622 47814 2024-05-09 14:06:52,337 INFO [main.py:798]
{rank 0/128} MD step = 296000 step time: 00:00:00.270833 Performance: 32.390 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-09 14:07:05,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 140.72 8600.3 15423 -6822.4 -6822.4 0.00034288 0.00043812 0.00045717 47877 2024-05-09 14:07:34,135 INFO [main.py:798]
{rank 0/128} MD step = 296100 step time: 00:00:00.267659 Performance: 32.392 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:07:50,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 139.19 8400.8 15256 -6855 -6855 0.00041907 0.00038097 0.00036193 47864 2024-05-09 14:08:23,049 INFO [main.py:798]
{rank 0/128} MD step = 296200 step time: 00:00:00.267251 Performance: 32.393 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:08:34,991 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 141.19 8594.2 15475 -6880.9 -6880.9 0.00026668 0.00053336 0.00040002 47883 2024-05-09 14:09:12,808 INFO [main.py:798]
{rank 0/128} MD step = 296300 step time: 00:00:00.316209 Performance: 32.394 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:09:27,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 138.38 8326.1 15167 -6840.5 -6840.5 0.00047622 0.00040955 0.00038097 47884 2024-05-09 14:10:02,431 INFO [main.py:798]
{rank 0/128} MD step = 296400 step time: 00:00:00.311471 Performance: 32.394 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:10:15,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 141.36 8524.2 15494 -6969.3 -6969.3 0.00029525 0.00037145 0.00038097 47879 2024-05-09 14:10:50,990 INFO [main.py:798]
{rank 0/128} MD step = 296500 step time: 00:00:00.318875 Performance: 32.395 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:11:08,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 139.72 8478 15314 -6835.7 -6835.7 0.00047622 0.00038097 0.00053336 47917 2024-05-09 14:11:42,488 INFO [main.py:798]
{rank 0/128} MD step = 296600 step time: 00:00:00.318896 Performance: 32.396 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:11:55,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 137.39 8301.1 15059 -6757.6 -6757.6 0.00026668 0.00055241 0.00053336 47932 2024-05-09 14:12:31,190 INFO [main.py:798]
{rank 0/128} MD step = 296700 step time: 00:00:00.329381 Performance: 32.397 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:12:45,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 139.68 8472.8 15309 -6836.1 -6836.1 0.00038097 0.00040955 0.00055241 47920 2024-05-09 14:13:14,091 INFO [main.py:798]
{rank 0/128} MD step = 296800 step time: 00:00:00.267202 Performance: 32.399 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:13:27,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 140.16 8564.4 15361 -6796.9 -6796.9 0.00024763 0.00022858 0.00045717 47954 2024-05-09 14:14:03,672 INFO [main.py:798]
{rank 0/128} MD step = 296900 step time: 00:00:00.343091 Performance: 32.400 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:14:16,721 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 140.33 8547.2 15381 -6833.7 -6833.7 0.00022858 0.00052384 0.00058099 47959 2024-05-09 14:14:49,703 INFO [main.py:798]
{rank 0/128} MD step = 297000 step time: 00:00:00.332372 Performance: 32.401 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:15:05,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 140 8460.2 15345 -6884.4 -6884.4 0.00022858 0.00038097 0.00057146 47945 2024-05-09 14:15:42,899 INFO [main.py:798]
{rank 0/128} MD step = 297100 step time: 00:00:00.337080 Performance: 32.401 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:15:55,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 141.57 8745 15517 -6771.6 -6771.6 0.00034288 0.00033335 0.00057146 47984 2024-05-09 14:16:28,177 INFO [main.py:798]
{rank 0/128} MD step = 297200 step time: 00:00:00.309032 Performance: 32.403 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:16:45,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 140.41 8454.9 15389 -6934.4 -6934.4 0.00028811 0.00049527 0.00041907 47988 2024-05-09 14:17:23,051 INFO [main.py:798]
{rank 0/128} MD step = 297300 step time: 00:00:00.357088 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:17:38,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 141.33 8656.5 15490 -6833.8 -6833.8 0.00038097 0.00040002 0.00045717 48004 2024-05-09 14:18:11,024 INFO [main.py:798]
{rank 0/128} MD step = 297400 step time: 00:00:00.361612 Performance: 32.404 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:18:23,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 138.45 8258.3 15174 -6916 -6916 0.00051431 0.00043812 0.00045717 48050 2024-05-09 14:18:53,749 INFO [main.py:798]
{rank 0/128} MD step = 297500 step time: 00:00:00.284509 Performance: 32.406 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:19:09,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 139.71 8473.3 15312 -6838.9 -6838.9 0.00046669 0.00030478 0.0006667 48052 2024-05-09 14:19:49,248 INFO [main.py:798]
{rank 0/128} MD step = 297600 step time: 00:00:00.342727 Performance: 32.405 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:20:03,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 139.32 8464.9 15270 -6805 -6805 0.00049527 0.00051431 0.00030478 48106 2024-05-09 14:20:36,735 INFO [main.py:798]
{rank 0/128} MD step = 297700 step time: 00:00:00.325236 Performance: 32.406 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:20:51,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 140.89 8583.1 15442 -6858.5 -6858.5 0.00013334 0.00028573 0.00034288 48104 2024-05-09 14:21:25,969 INFO [main.py:798]
{rank 0/128} MD step = 297800 step time: 00:00:00.391598 Performance: 32.407 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:21:40,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 139.07 8400.5 15242 -6841.4 -6841.4 7.6195e-05 0.00038097 0.00036193 48102 2024-05-09 14:22:13,016 INFO [main.py:798]
{rank 0/128} MD step = 297900 step time: 00:00:00.411580 Performance: 32.409 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:22:29,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 139.58 8503.3 15298 -6794.8 -6794.8 0.00028573 0.00015239 0.00047622 48126 2024-05-09 14:23:05,821 INFO [main.py:798]
{rank 0/128} MD step = 298000 step time: 00:00:00.352383 Performance: 32.409 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:23:28,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 140.73 8580.3 15424 -6843.4 -6843.4 0.00038097 0.00038097 0.00059051 48126 2024-05-09 14:24:04,605 INFO [main.py:798]
{rank 0/128} MD step = 298100 step time: 00:00:00.376484 Performance: 32.408 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:24:23,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 137.65 8230.1 15087 -6856.9 -6856.9 0.00032383 0.00057146 0.00040002 48131 2024-05-09 14:24:56,069 INFO [main.py:798]
{rank 0/128} MD step = 298200 step time: 00:00:00.328391 Performance: 32.408 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-09 14:25:10,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 139.89 8498.1 15332 -6833.7 -6833.7 0.00034288 0.00041907 0.00029525 48154 2024-05-09 14:25:42,949 INFO [main.py:798]
{rank 0/128} MD step = 298300 step time: 00:00:00.322841 Performance: 32.409 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-09 14:25:59,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 140.88 8551.8 15441 -6889.3 -6889.3 0.00060956 0.00038097 0.00049527 48174 2024-05-09 14:26:26,786 INFO [main.py:798]
{rank 0/128} MD step = 298400 step time: 00:00:00.289674 Performance: 32.411 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:26:41,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 139.63 8440.3 15303 -6863 -6863 0.00011429 0.00043812 0.00057146 48217 2024-05-09 14:27:15,348 INFO [main.py:798]
{rank 0/128} MD step = 298500 step time: 00:00:00.340749 Performance: 32.412 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:27:28,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 139.66 8512.3 15307 -6794.5 -6794.5 0.00033335 0.00041907 0.00048574 48215 2024-05-09 14:28:00,838 INFO [main.py:798]
{rank 0/128} MD step = 298600 step time: 00:00:00.357034 Performance: 32.414 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:28:18,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 141.58 8623.2 15517 -6894.2 -6894.2 0.00011429 0.00038097 0.00045717 48240 2024-05-09 14:28:48,847 INFO [main.py:798]
{rank 0/128} MD step = 298700 step time: 00:00:00.318369 Performance: 32.415 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:29:07,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 140.5 8499.3 15399 -6899.5 -6899.5 0.00032383 0.00038097 0.00040002 48282 2024-05-09 14:29:38,646 INFO [main.py:798]
{rank 0/128} MD step = 298800 step time: 00:00:00.287635 Performance: 32.416 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:29:51,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 140.29 8482.3 15376 -6894.2 -6894.2 0.00036193 0.00030478 0.00041907 48273 2024-05-09 14:30:23,360 INFO [main.py:798]
{rank 0/128} MD step = 298900 step time: 00:00:00.268851 Performance: 32.417 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:30:37,367 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 139.54 8448.7 15294 -6845.1 -6845.1 0.00030478 0.00022858 0.00040002 48280 2024-05-09 14:31:12,375 INFO [main.py:798]
{rank 0/128} MD step = 299000 step time: 00:00:00.265385 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:31:25,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 140.9 8605 15443 -6838.1 -6838.1 0.00038097 0.00038097 0.00051431 48287 2024-05-09 14:31:59,800 INFO [main.py:798]
{rank 0/128} MD step = 299100 step time: 00:00:00.313489 Performance: 32.419 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:32:15,754 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 142.34 8713.3 15601 -6887.3 -6887.3 0.00036193 0.00036193 0.00052384 48316 2024-05-09 14:32:48,256 INFO [main.py:798]
{rank 0/128} MD step = 299200 step time: 00:00:00.312727 Performance: 32.420 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:33:05,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 138.18 8247.7 15145 -6897.1 -6897.1 0.00045717 0.00049527 0.0007048 48334 2024-05-09 14:33:41,313 INFO [main.py:798]
{rank 0/128} MD step = 299300 step time: 00:00:00.305113 Performance: 32.420 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:33:54,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 138.96 8357.8 15231 -6872.9 -6872.9 0.00013334 0.00030478 0.00015239 48350 2024-05-09 14:34:28,711 INFO [main.py:798]
{rank 0/128} MD step = 299400 step time: 00:00:00.314876 Performance: 32.422 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:34:42,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 140.02 8472.9 15346 -6873.3 -6873.3 0.00036193 0.00057146 0.00056194 48364 2024-05-09 14:35:15,973 INFO [main.py:798]
{rank 0/128} MD step = 299500 step time: 00:00:00.343585 Performance: 32.423 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:35:35,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 139.53 8451 15292 -6841.1 -6841.1 0.00051431 0.00045717 0.00043812 48382 2024-05-09 14:36:10,050 INFO [main.py:798]
{rank 0/128} MD step = 299600 step time: 00:00:00.360815 Performance: 32.423 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:36:23,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 138.38 8356.1 15167 -6810.5 -6810.5 0.00051431 0.00046669 0.00032383 48414 2024-05-09 14:36:57,141 INFO [main.py:798]
{rank 0/128} MD step = 299700 step time: 00:00:00.376877 Performance: 32.424 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:37:13,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 139.02 8389.3 15237 -6847.6 -6847.6 0.00053336 0.00026668 0.00053336 48407 2024-05-09 14:37:42,612 INFO [main.py:798]
{rank 0/128} MD step = 299800 step time: 00:00:00.293657 Performance: 32.425 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-09 14:37:56,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 139.71 8463.5 15312 -6848.7 -6848.7 0.00015239 0.00043812 0.00051431 48437 2024-05-09 14:38:27,674 INFO [main.py:798]
{rank 0/128} MD step = 299900 step time: 00:00:00.368922 Performance: 32.427 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:38:42,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 140.8 8585.5 15432 -6846.2 -6846.2 0.00038097 0.00038097 0.00057146 48446 2024-05-09 14:39:11,281 INFO [main.py:798]
{rank 0/128} MD step = 300000 step time: 00:00:00.288521 Performance: 32.429 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:39:25,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 140.3 8480.4 15377 -6897 -6897 0.00049527 0.00060956 0.00085719 48455 2024-05-09 14:39:58,599 INFO [main.py:798]
{rank 0/128} MD step = 300100 step time: 00:00:00.278387 Performance: 32.430 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:40:12,332 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 139.8 8424.3 15323 -6898.4 -6898.4 0.00053336 0.00055241 0.00043812 48484 2024-05-09 14:40:44,723 INFO [main.py:798]
{rank 0/128} MD step = 300200 step time: 00:00:00.312287 Performance: 32.432 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:40:56,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 140.42 8547.1 15391 -6843.6 -6843.6 0.00045717 0.00034288 0.00047622 48496 2024-05-09 14:41:37,477 INFO [main.py:798]
{rank 0/128} MD step = 300300 step time: 00:00:00.320847 Performance: 32.432 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:41:55,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 139.48 8422.5 15287 -6864.2 -6864.2 0.00041907 0.00045717 0.00045717 48535 2024-05-09 14:42:29,892 INFO [main.py:798]
{rank 0/128} MD step = 300400 step time: 00:00:00.351063 Performance: 32.432 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:42:42,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 138.17 8280.4 15144 -6863.4 -6863.4 0.00029525 0.00040002 0.00060956 48524 2024-05-09 14:43:18,933 INFO [main.py:798]
{rank 0/128} MD step = 300500 step time: 00:00:00.316219 Performance: 32.433 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:43:30,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 140.98 8665.9 15451 -6785.4 -6785.4 0.00049527 0.00049527 0.00045717 48531 2024-05-09 14:43:59,601 INFO [main.py:798]
{rank 0/128} MD step = 300600 step time: 00:00:00.269081 Performance: 32.435 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:44:11,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 138.19 8343.6 15146 -6802.6 -6802.6 0.00026668 0.00040002 0.00047622 48567 2024-05-09 14:44:47,183 INFO [main.py:798]
{rank 0/128} MD step = 300700 step time: 00:00:00.300450 Performance: 32.437 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:44:56,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 140.23 8545.1 15369 -6824.3 -6824.3 0.00028573 0.00034288 0.00064766 48582 2024-05-09 14:45:33,358 INFO [main.py:798]
{rank 0/128} MD step = 300800 step time: 00:00:00.336894 Performance: 32.438 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:45:46,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 139.92 8459.9 15335 -6875 -6875 0.00045717 0.00040002 0.00030478 48586 2024-05-09 14:46:17,452 INFO [main.py:798]
{rank 0/128} MD step = 300900 step time: 00:00:00.327794 Performance: 32.440 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:46:33,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 139.8 8457.4 15322 -6864.8 -6864.8 0.00038097 0.0003905 0.00049527 48611 2024-05-09 14:47:09,924 INFO [main.py:798]
{rank 0/128} MD step = 301000 step time: 00:00:00.316345 Performance: 32.440 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:47:22,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 137.87 8308 15110 -6802.2 -6802.2 0.00043812 0.00040002 0.00049527 48640 2024-05-09 14:47:54,917 INFO [main.py:798]
{rank 0/128} MD step = 301100 step time: 00:00:00.364194 Performance: 32.442 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-09 14:48:06,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 138.7 8398 15201 -6803.2 -6803.2 0.00026668 0.00032383 0.00040002 48648 2024-05-09 14:48:38,435 INFO [main.py:798]
{rank 0/128} MD step = 301200 step time: 00:00:00.345877 Performance: 32.444 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:48:54,604 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 140.35 8519.5 15382 -6863 -6863 0.00046669 0.00054289 0.00038097 48651 2024-05-09 14:49:25,020 INFO [main.py:798]
{rank 0/128} MD step = 301300 step time: 00:00:00.312694 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:49:39,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 139.98 8499 15342 -6842.8 -6842.8 0.00040955 0.00034288 0.00051431 48674 2024-05-09 14:50:12,035 INFO [main.py:798]
{rank 0/128} MD step = 301400 step time: 00:00:00.295303 Performance: 32.446 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:50:27,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 141.33 8632.4 15490 -6857.7 -6857.7 0.00045717 0.00053336 0.00055241 48695 2024-05-09 14:51:02,014 INFO [main.py:798]
{rank 0/128} MD step = 301500 step time: 00:00:00.357687 Performance: 32.447 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:51:18,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 140.56 8633.5 15406 -6772.3 -6772.3 0.00049527 0.00036193 0.00038097 48695 2024-05-09 14:51:54,484 INFO [main.py:798]
{rank 0/128} MD step = 301600 step time: 00:00:00.319261 Performance: 32.447 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:52:21,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 138.71 8348.1 15203 -6854.8 -6854.8 0.00030478 0.00030478 0.00057146 48725 2024-05-09 14:52:56,819 INFO [main.py:798]
{rank 0/128} MD step = 301700 step time: 00:00:00.336445 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:53:11,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 139.7 8458.5 15311 -6852.4 -6852.4 0.00030478 0.00041907 0.00045717 48726 2024-05-09 14:53:45,189 INFO [main.py:798]
{rank 0/128} MD step = 301800 step time: 00:00:00.420508 Performance: 32.446 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:54:00,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 140.65 8540.8 15416 -6874.8 -6874.8 0.00045717 0.00051431 0.00068575 48758 2024-05-09 14:54:31,879 INFO [main.py:798]
{rank 0/128} MD step = 301900 step time: 00:00:00.366333 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:54:46,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 140.33 8575.2 15381 -6805.6 -6805.6 0.00040002 0.00012382 0.00059051 48794 2024-05-09 14:55:15,699 INFO [main.py:798]
{rank 0/128} MD step = 302000 step time: 00:00:00.279642 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:55:29,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 139.07 8377 15242 -6865.1 -6865.1 0.00038097 0.0004286 0.00053336 48793 2024-05-09 14:56:00,072 INFO [main.py:798]
{rank 0/128} MD step = 302100 step time: 00:00:00.307129 Performance: 32.451 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:56:16,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 141.49 8618.7 15508 -6889.3 -6889.3 0.00036193 0.00038097 0.00043812 48799 2024-05-09 14:56:49,861 INFO [main.py:798]
{rank 0/128} MD step = 302200 step time: 00:00:00.326502 Performance: 32.452 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:57:03,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 138.4 8344.9 15168 -6823.5 -6823.5 0.00049527 0.00045717 0.00051431 48816 2024-05-09 14:57:35,541 INFO [main.py:798]
{rank 0/128} MD step = 302300 step time: 00:00:00.301531 Performance: 32.454 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-09 14:57:48,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 136.63 8154.6 14974 -6819.9 -6819.9 0.00036193 0.00032383 0.00040955 48826 2024-05-09 14:58:23,334 INFO [main.py:798]
{rank 0/128} MD step = 302400 step time: 00:00:00.277682 Performance: 32.455 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 14:58:40,170 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 140.63 8570.6 15413 -6842.7 -6842.7 0.00029525 0.00040002 0.00041907 48846 2024-05-09 14:59:13,430 INFO [main.py:798]
{rank 0/128} MD step = 302500 step time: 00:00:00.316910 Performance: 32.455 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 14:59:32,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 141.58 8712.9 15518 -6804.8 -6804.8 0.00045717 0.00064766 0.00051431 48861 2024-05-09 15:00:06,352 INFO [main.py:798]
{rank 0/128} MD step = 302600 step time: 00:00:00.405785 Performance: 32.455 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 15:00:24,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 139.99 8469.8 15343 -6872.8 -6872.8 0.00022858 0.00049527 0.00053336 48870 2024-05-09 15:00:55,246 INFO [main.py:798]
{rank 0/128} MD step = 302700 step time: 00:00:00.291175 Performance: 32.456 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 15:01:11,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 139.46 8331.1 15285 -6953.8 -6953.8 0.00026668 0.00020954 0.00057146 48874 2024-05-09 15:01:43,225 INFO [main.py:798]
{rank 0/128} MD step = 302800 step time: 00:00:00.392164 Performance: 32.457 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 15:01:55,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 138.88 8304.8 15222 -6917 -6917 0.00049527 0.00041907 0.00036193 48892 2024-05-09 15:02:29,723 INFO [main.py:798]
{rank 0/128} MD step = 302900 step time: 00:00:00.389622 Performance: 32.459 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 15:02:44,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 142.01 8763.4 15565 -6801.3 -6801.3 0.00036669 0.00034288 0.00053336 48935 2024-05-09 15:03:19,452 INFO [main.py:798]
{rank 0/128} MD step = 303000 step time: 00:00:00.338604 Performance: 32.459 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-09 15:03:32,046 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 141.15 8657.8 15471 -6812.8 -6812.8 0.00055241 0.00045717 0.00043812 48931 2024-05-09 15:04:03,872 INFO [main.py:798]
{rank 0/128} MD step = 303100 step time: 00:00:00.317924 Performance: 32.461 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:04:22,017 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 141.1 8633.5 15465 -6831.7 -6831.7 0.00041907 0.00049527 0.00049527 48947 2024-05-09 15:04:52,913 INFO [main.py:798]
{rank 0/128} MD step = 303200 step time: 00:00:00.342199 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:05:07,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 139.93 8540 15336 -6796.4 -6796.4 0.00040955 0.00026668 0.00046669 48952 2024-05-09 15:05:40,625 INFO [main.py:798]
{rank 0/128} MD step = 303300 step time: 00:00:00.378977 Performance: 32.463 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:06:02,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 140.9 8526.9 15442 -6915.5 -6915.5 0.00040002 0.00032383 0.00050479 48970 2024-05-09 15:06:33,932 INFO [main.py:798]
{rank 0/128} MD step = 303400 step time: 00:00:00.382665 Performance: 32.463 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:06:47,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 140.97 8540.4 15450 -6910.1 -6910.1 0.00036193 0.00044288 0.00055241 49013 2024-05-09 15:07:21,603 INFO [main.py:798]
{rank 0/128} MD step = 303500 step time: 00:00:00.399581 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:07:38,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 139.44 8434.4 15283 -6848.8 -6848.8 0.00045717 0.00043812 0.00068575 49010 2024-05-09 15:08:09,565 INFO [main.py:798]
{rank 0/128} MD step = 303600 step time: 00:00:00.337838 Performance: 32.465 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:08:21,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 140.96 8563.7 15449 -6885.6 -6885.6 0.00045717 0.00051431 0.00043812 49017 2024-05-09 15:08:52,171 INFO [main.py:798]
{rank 0/128} MD step = 303700 step time: 00:00:00.383755 Performance: 32.467 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:09:06,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 139.79 8446 15321 -6874.6 -6874.6 0.00034288 0.00038097 0.00044764 49022 2024-05-09 15:09:39,667 INFO [main.py:798]
{rank 0/128} MD step = 303800 step time: 00:00:00.346834 Performance: 32.469 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:09:54,322 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 138.99 8436.2 15233 -6796.9 -6796.9 0.0003524 0.00026668 0.00068575 49033 2024-05-09 15:10:26,694 INFO [main.py:798]
{rank 0/128} MD step = 303900 step time: 00:00:00.307695 Performance: 32.470 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:10:37,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 142.03 8672.6 15567 -6894.4 -6894.4 0.00033335 0.00038097 0.00057146 49051 2024-05-09 15:11:16,044 INFO [main.py:798]
{rank 0/128} MD step = 304000 step time: 00:00:00.350491 Performance: 32.471 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:11:28,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 139.32 8385.3 15270 -6884.3 -6884.3 0.00015239 0.00049527 0.00060956 49072 2024-05-09 15:12:03,285 INFO [main.py:798]
{rank 0/128} MD step = 304100 step time: 00:00:00.349013 Performance: 32.472 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:12:17,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 139.37 8422.2 15275 -6852.7 -6852.7 0.00022858 0.00053336 0.00060003 49077 2024-05-09 15:12:47,371 INFO [main.py:798]
{rank 0/128} MD step = 304200 step time: 00:00:00.343176 Performance: 32.474 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:13:05,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 138.53 8376.4 15183 -6806.5 -6806.5 0.00038097 0.00030478 0.00053336 49093 2024-05-09 15:13:36,401 INFO [main.py:798]
{rank 0/128} MD step = 304300 step time: 00:00:00.305745 Performance: 32.474 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:13:51,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 140.06 8486.7 15350 -6863.6 -6863.6 0.00055241 0.00040002 0.00045717 49083 2024-05-09 15:14:23,905 INFO [main.py:798]
{rank 0/128} MD step = 304400 step time: 00:00:00.333880 Performance: 32.476 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:14:39,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 139.67 8496.3 15309 -6812.3 -6812.3 0.00038097 0.00022858 0.00045717 49138 2024-05-09 15:15:12,647 INFO [main.py:798]
{rank 0/128} MD step = 304500 step time: 00:00:00.304684 Performance: 32.476 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:15:29,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 140.63 8561.8 15413 -6851.4 -6851.4 0.00047622 0.00045717 0.00045717 49130 2024-05-09 15:16:02,520 INFO [main.py:798]
{rank 0/128} MD step = 304600 step time: 00:00:00.318234 Performance: 32.477 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:16:20,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 142.22 8743.4 15587 -6843.6 -6843.6 0.00030478 0.00024763 0.00043812 49135 2024-05-09 15:16:52,558 INFO [main.py:798]
{rank 0/128} MD step = 304700 step time: 00:00:00.286959 Performance: 32.478 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-09 15:17:09,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 141.37 8735.6 15494 -6758.8 -6758.8 0.00036193 0.00026668 0.00047622 49181 2024-05-09 15:17:43,121 INFO [main.py:798]
{rank 0/128} MD step = 304800 step time: 00:00:00.307275 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:17:54,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 140.83 8578.1 15435 -6857.2 -6857.2 0.00026668 0.00026668 0.00041907 49171 2024-05-09 15:18:30,116 INFO [main.py:798]
{rank 0/128} MD step = 304900 step time: 00:00:00.328967 Performance: 32.480 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:18:46,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 139.72 8483.8 15313 -6829.4 -6829.4 0.00019049 0.00045717 0.00022858 49202 2024-05-09 15:19:19,135 INFO [main.py:798]
{rank 0/128} MD step = 305000 step time: 00:00:00.293675 Performance: 32.480 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:19:30,374 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 140.85 8564.5 15438 -6873.2 -6873.2 0.00030478 0.00036193 0.00061908 49189 2024-05-09 15:20:02,602 INFO [main.py:798]
{rank 0/128} MD step = 305100 step time: 00:00:00.313595 Performance: 32.482 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:20:16,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 140.82 8554.6 15434 -6879.3 -6879.3 0.00041907 0.00038097 0.00057146 49199 2024-05-09 15:20:48,211 INFO [main.py:798]
{rank 0/128} MD step = 305200 step time: 00:00:00.289886 Performance: 32.484 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:20:59,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 139.63 8454.5 15304 -6849.2 -6849.2 0.00026668 0.00045717 0.00038097 49240 2024-05-09 15:21:37,022 INFO [main.py:798]
{rank 0/128} MD step = 305300 step time: 00:00:00.288063 Performance: 32.485 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:21:54,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 139.86 8395.4 15329 -6934 -6934 0.00046669 0.00022858 0.00053336 49244 2024-05-09 15:22:28,001 INFO [main.py:798]
{rank 0/128} MD step = 305400 step time: 00:00:00.288335 Performance: 32.485 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:22:40,801 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 141.37 8618.2 15494 -6875.7 -6875.7 0.00030478 0.00026668 0.00055241 49257 2024-05-09 15:23:15,413 INFO [main.py:798]
{rank 0/128} MD step = 305500 step time: 00:00:00.339928 Performance: 32.486 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:23:29,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 139.02 8343.1 15237 -6894 -6894 0.00055241 0.00050479 0.00060956 49270 2024-05-09 15:24:04,672 INFO [main.py:798]
{rank 0/128} MD step = 305600 step time: 00:00:00.322922 Performance: 32.487 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:24:17,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 140.74 8574.9 15425 -6850.3 -6850.3 0.00047622 0.00032383 0.00043812 49288 2024-05-09 15:24:53,145 INFO [main.py:798]
{rank 0/128} MD step = 305700 step time: 00:00:00.434152 Performance: 32.488 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:25:08,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 138.45 8370.9 15174 -6803.3 -6803.3 0.00030478 0.00041907 0.00060956 49304 2024-05-09 15:25:36,937 INFO [main.py:798]
{rank 0/128} MD step = 305800 step time: 00:00:00.320243 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:25:50,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 140.93 8669.1 15446 -6777.3 -6777.3 0.00030478 0.00053336 0.00034288 49310 2024-05-09 15:26:26,802 INFO [main.py:798]
{rank 0/128} MD step = 305900 step time: 00:00:00.361925 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:26:40,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 140.24 8545.3 15371 -6825.2 -6825.2 0.00017144 0.00041907 0.00038097 49313 2024-05-09 15:27:12,267 INFO [main.py:798]
{rank 0/128} MD step = 306000 step time: 00:00:00.372217 Performance: 32.492 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:27:47,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 139.83 8441 15325 -6884.4 -6884.4 0.00040002 0.00041907 0.00060003 49346 2024-05-09 15:28:21,333 INFO [main.py:798]
{rank 0/128} MD step = 306100 step time: 00:00:00.404798 Performance: 32.489 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:28:43,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 139.73 8451.8 15315 -6863.3 -6863.3 0.00064766 0.00054289 0.00049527 49374 2024-05-09 15:29:24,085 INFO [main.py:798]
{rank 0/128} MD step = 306200 step time: 00:00:00.405130 Performance: 32.487 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:29:38,245 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 139.97 8536.6 15341 -6804.5 -6804.5 0.00045717 0.00047622 0.00059051 49390 2024-05-09 15:30:13,795 INFO [main.py:798]
{rank 0/128} MD step = 306300 step time: 00:00:00.329674 Performance: 32.488 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:30:30,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 142.56 8753.1 15624 -6871.1 -6871.1 0.00058099 0.00032383 0.00040002 49417 2024-05-09 15:31:03,423 INFO [main.py:798]
{rank 0/128} MD step = 306400 step time: 00:00:00.336382 Performance: 32.488 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:31:18,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 141.79 8645 15540 -6895.3 -6895.3 0.00026668 0.00038097 0.00049527 49425 2024-05-09 15:31:51,515 INFO [main.py:798]
{rank 0/128} MD step = 306500 step time: 00:00:00.319627 Performance: 32.489 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:32:07,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 139.19 8387 15255 -6868.4 -6868.4 0.00048574 0.00047146 0.00045717 49435 2024-05-09 15:32:42,375 INFO [main.py:798]
{rank 0/128} MD step = 306600 step time: 00:00:00.373871 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:32:54,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 140.67 8591.9 15418 -6825.7 -6825.7 0.0003524 0.00013334 0.00053336 49463 2024-05-09 15:33:28,368 INFO [main.py:798]
{rank 0/128} MD step = 306700 step time: 00:00:00.325491 Performance: 32.491 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:33:41,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 140.46 8599.1 15394 -6795.3 -6795.3 0.00032383 0.00049527 0.00050955 49492 2024-05-09 15:34:15,160 INFO [main.py:798]
{rank 0/128} MD step = 306800 step time: 00:00:00.339198 Performance: 32.493 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:34:31,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 139.28 8392.6 15265 -6872.4 -6872.4 0.00030478 0.00051431 0.00045717 49505 2024-05-09 15:35:02,606 INFO [main.py:798]
{rank 0/128} MD step = 306900 step time: 00:00:00.332030 Performance: 32.494 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:35:15,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 137.66 8269 15088 -6819 -6819 0.00011429 0.00047622 0.00049527 49512 2024-05-09 15:35:48,279 INFO [main.py:798]
{rank 0/128} MD step = 307000 step time: 00:00:00.341719 Performance: 32.495 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 15:36:01,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 143.08 8851 15682 -6831 -6831 0.00063813 0.00030478 0.00049527 49551 2024-05-09 15:36:32,632 INFO [main.py:798]
{rank 0/128} MD step = 307100 step time: 00:00:00.281056 Performance: 32.497 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 15:37:06,846 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 138.23 8271.9 15151 -6878.6 -6878.6 0.0004286 0.0004286 0.00050479 49523 2024-05-09 15:37:41,745 INFO [main.py:798]
{rank 0/128} MD step = 307200 step time: 00:00:00.349729 Performance: 32.494 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:37:58,477 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 140.21 8537.1 15367 -6829.6 -6829.6 0.00034288 0.00030478 0.00049527 49550 2024-05-09 15:38:34,429 INFO [main.py:798]
{rank 0/128} MD step = 307300 step time: 00:00:00.322179 Performance: 32.494 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:38:50,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 139.49 8489.4 15288 -6798.9 -6798.9 0.00049527 0.00034288 0.00049527 49575 2024-05-09 15:39:23,603 INFO [main.py:798]
{rank 0/128} MD step = 307400 step time: 00:00:00.338695 Performance: 32.495 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-09 15:39:34,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 137.87 8304.6 15111 -6806.6 -6806.6 0.00049527 0.00032383 0.00061908 49609 2024-05-09 15:40:10,164 INFO [main.py:798]
{rank 0/128} MD step = 307500 step time: 00:00:00.355118 Performance: 32.496 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 15:40:24,567 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 137.62 8196.2 15084 -6887.4 -6887.4 0.00025716 0.00038097 0.00053336 49612 2024-05-09 15:40:55,232 INFO [main.py:798]
{rank 0/128} MD step = 307600 step time: 00:00:00.311670 Performance: 32.498 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 15:41:09,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 139.08 8352.3 15243 -6890.7 -6890.7 0.00041907 0.00015239 0.00041907 49609 2024-05-09 15:41:46,409 INFO [main.py:798]
{rank 0/128} MD step = 307700 step time: 00:00:00.319164 Performance: 32.498 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-09 15:42:05,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 138.41 8153 15170 -7017.4 -7017.4 0.00036193 0.00049527 0.00060956 49609 2024-05-09 15:42:34,612 INFO [main.py:798]
{rank 0/128} MD step = 307800 step time: 00:00:00.310863 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:42:47,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 142.03 8682 15567 -6884.6 -6884.6 0.00026668 0.00030478 0.00038097 49664 2024-05-09 15:43:20,768 INFO [main.py:798]
{rank 0/128} MD step = 307900 step time: 00:00:00.278658 Performance: 32.500 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:43:42,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 141.23 8669.6 15479 -6809 -6809 0.00051431 0.0003524 0.00033335 49669 2024-05-09 15:44:13,973 INFO [main.py:798]
{rank 0/128} MD step = 308000 step time: 00:00:00.276302 Performance: 32.500 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:44:28,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 138.71 8358.6 15203 -6844.7 -6844.7 0.00053336 0.00022858 0.00060956 49695 2024-05-09 15:45:00,621 INFO [main.py:798]
{rank 0/128} MD step = 308100 step time: 00:00:00.293817 Performance: 32.502 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:45:11,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 139.58 8378.3 15299 -6920.3 -6920.3 0.00034288 0.00045717 0.00056194 49718 2024-05-09 15:45:46,439 INFO [main.py:798]
{rank 0/128} MD step = 308200 step time: 00:00:00.283831 Performance: 32.503 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:45:59,011 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 140.43 8594.3 15391 -6796.8 -6796.8 0.00053336 0.00011429 0.00038097 49750 2024-05-09 15:46:34,646 INFO [main.py:798]
{rank 0/128} MD step = 308300 step time: 00:00:00.305514 Performance: 32.504 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:46:48,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 143.36 8824.9 15712 -6887.1 -6887.1 0.00026668 0.00030478 0.00045717 49733 2024-05-09 15:47:22,865 INFO [main.py:798]
{rank 0/128} MD step = 308400 step time: 00:00:00.297935 Performance: 32.505 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:47:35,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 136.68 8199.9 14980 -6780.5 -6780.5 0.00022858 0.00030478 0.00053336 49749 2024-05-09 15:48:13,731 INFO [main.py:798]
{rank 0/128} MD step = 308500 step time: 00:00:00.286436 Performance: 32.506 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:48:26,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 138.13 8266.1 15139 -6872.6 -6872.6 0.00013334 0.00049527 0.00051431 49761 2024-05-09 15:48:58,441 INFO [main.py:798]
{rank 0/128} MD step = 308600 step time: 00:00:00.291755 Performance: 32.507 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:49:11,878 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 139.99 8464.7 15343 -6878.4 -6878.4 0.00030478 0.00040955 0.00049527 49781 2024-05-09 15:49:46,432 INFO [main.py:798]
{rank 0/128} MD step = 308700 step time: 00:00:00.335423 Performance: 32.508 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:50:07,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 139.5 8341.6 15289 -6947.5 -6947.5 0.0003143 0.00038097 0.00041907 49781 2024-05-09 15:50:39,000 INFO [main.py:798]
{rank 0/128} MD step = 308800 step time: 00:00:00.316851 Performance: 32.508 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:50:51,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 139.8 8477.5 15322 -6844.4 -6844.4 0.00040002 0.00053336 0.00030478 49789 2024-05-09 15:51:23,660 INFO [main.py:798]
{rank 0/128} MD step = 308900 step time: 00:00:00.348751 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:51:36,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 139.35 8442.5 15272 -6830 -6830 0.00036193 0.00041907 0.00053336 49808 2024-05-09 15:52:09,691 INFO [main.py:798]
{rank 0/128} MD step = 309000 step time: 00:00:00.304782 Performance: 32.511 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:52:23,197 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 138.07 8270 15132 -6862.2 -6862.2 0.00040002 0.00030478 0.00047622 49830 2024-05-09 15:53:00,853 INFO [main.py:798]
{rank 0/128} MD step = 309100 step time: 00:00:00.308329 Performance: 32.512 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-09 15:53:12,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 139.86 8470.2 15329 -6858.4 -6858.4 0.00041907 0.00048098 0.00049527 49853 2024-05-09 15:53:42,824 INFO [main.py:798]
{rank 0/128} MD step = 309200 step time: 00:00:00.294561 Performance: 32.514 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:53:52,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 141.01 8604.9 15454 -6849.4 -6849.4 0.00055241 0.00032383 0.00045717 49870 2024-05-09 15:54:27,164 INFO [main.py:798]
{rank 0/128} MD step = 309300 step time: 00:00:00.299909 Performance: 32.516 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:54:40,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 140.44 8547.8 15392 -6844.2 -6844.2 0.00049527 0.00030478 0.00064766 49880 2024-05-09 15:55:13,590 INFO [main.py:798]
{rank 0/128} MD step = 309400 step time: 00:00:00.315732 Performance: 32.517 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:55:25,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 139.51 8372.4 15291 -6918.6 -6918.6 0.0003905 0.0003524 0.00047622 49915 2024-05-09 15:56:02,180 INFO [main.py:798]
{rank 0/128} MD step = 309500 step time: 00:00:00.326311 Performance: 32.518 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:56:16,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 140.12 8504.5 15357 -6852.9 -6852.9 0.00030478 0.00034288 0.00041907 49951 2024-05-09 15:56:50,415 INFO [main.py:798]
{rank 0/128} MD step = 309600 step time: 00:00:00.360148 Performance: 32.519 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:57:03,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 140.58 8493.5 15407 -6913.8 -6913.8 0.00032383 0.00049527 0.0003143 49947 2024-05-09 15:57:40,878 INFO [main.py:798]
{rank 0/128} MD step = 309700 step time: 00:00:00.306380 Performance: 32.520 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:57:54,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 137.57 8219.1 15078 -6858.6 -6858.6 0.00053336 0.00033335 0.00045717 49990 2024-05-09 15:58:28,120 INFO [main.py:798]
{rank 0/128} MD step = 309800 step time: 00:00:00.365667 Performance: 32.521 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:58:46,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 140.51 8537.7 15400 -6861.8 -6861.8 0.0003905 0.00038097 0.00041907 50009 2024-05-09 15:59:16,470 INFO [main.py:798]
{rank 0/128} MD step = 309900 step time: 00:00:00.292547 Performance: 32.522 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 15:59:33,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 140.45 8569 15393 -6824.4 -6824.4 0.00045717 0.00045717 0.00045717 50021 2024-05-09 16:00:08,766 INFO [main.py:798]
{rank 0/128} MD step = 310000 step time: 00:00:00.350138 Performance: 32.522 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:00:28,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 139.35 8429.1 15273 -6843.9 -6843.9 0.00032383 0.00026668 0.00047622 50050 2024-05-09 16:01:00,048 INFO [main.py:798]
{rank 0/128} MD step = 310100 step time: 00:00:00.331568 Performance: 32.522 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:01:14,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 141.64 8796.6 15524 -6727.4 -6727.4 0.00045717 0.00047622 0.00038097 50074 2024-05-09 16:01:43,532 INFO [main.py:798]
{rank 0/128} MD step = 310200 step time: 00:00:00.311432 Performance: 32.524 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:01:56,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 141.41 8656.8 15499 -6842.2 -6842.2 0.00045717 0.00049527 0.00043812 50040 2024-05-09 16:02:27,356 INFO [main.py:798]
{rank 0/128} MD step = 310300 step time: 00:00:00.322120 Performance: 32.526 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:02:39,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 139.26 8445.6 15263 -6817.2 -6817.2 0.00011429 0.00049527 0.00051431 50082 2024-05-09 16:03:11,176 INFO [main.py:798]
{rank 0/128} MD step = 310400 step time: 00:00:00.298874 Performance: 32.528 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:03:23,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 140.63 8498.6 15413 -6914.6 -6914.6 0.00038097 0.00034288 0.00049527 50078 2024-05-09 16:03:58,366 INFO [main.py:798]
{rank 0/128} MD step = 310500 step time: 00:00:00.284034 Performance: 32.529 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-09 16:04:11,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 140.12 8472.2 15358 -6885.7 -6885.7 0.00043812 0.00049527 0.00053336 50126 2024-05-09 16:04:45,514 INFO [main.py:798]
{rank 0/128} MD step = 310600 step time: 00:00:00.277858 Performance: 32.530 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:04:53,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 139.45 8464.1 15283 -6819.3 -6819.3 0.00019049 0.00038097 0.00047622 50125 2024-05-09 16:05:28,251 INFO [main.py:798]
{rank 0/128} MD step = 310700 step time: 00:00:00.319024 Performance: 32.532 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:05:40,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 139.83 8495.7 15326 -6829.9 -6829.9 0.00030478 0.00047622 0.00057146 50175 2024-05-09 16:06:12,235 INFO [main.py:798]
{rank 0/128} MD step = 310800 step time: 00:00:00.323650 Performance: 32.534 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:06:26,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 141.64 8633.7 15524 -6890.5 -6890.5 0.00043812 0.0003524 0.00061908 50178 2024-05-09 16:06:57,796 INFO [main.py:798]
{rank 0/128} MD step = 310900 step time: 00:00:00.329690 Performance: 32.535 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:07:13,312 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 139.34 8386.9 15272 -6885.2 -6885.2 0.00048574 0.0004286 0.00041907 50200 2024-05-09 16:07:45,354 INFO [main.py:798]
{rank 0/128} MD step = 311000 step time: 00:00:00.344016 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:07:59,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 139.02 8384.5 15237 -6852.7 -6852.7 0.00046669 0.00041907 0.00027621 50216 2024-05-09 16:08:34,309 INFO [main.py:798]
{rank 0/128} MD step = 311100 step time: 00:00:00.363348 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:08:51,177 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 137.65 8231.3 15086 -6854.8 -6854.8 0.00028097 0.00038097 0.00053336 50221 2024-05-09 16:09:23,354 INFO [main.py:798]
{rank 0/128} MD step = 311200 step time: 00:00:00.287909 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:09:34,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 139.76 8523.5 15318 -6794.6 -6794.6 0.00053336 0.00022858 0.00034288 50250 2024-05-09 16:10:14,960 INFO [main.py:798]
{rank 0/128} MD step = 311300 step time: 00:00:00.271026 Performance: 32.538 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:10:29,513 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 141.12 8649.9 15466 -6816.5 -6816.5 0.00045717 0.00047622 0.00047622 50274 2024-05-09 16:11:01,115 INFO [main.py:798]
{rank 0/128} MD step = 311400 step time: 00:00:00.337829 Performance: 32.540 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:11:14,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 140 8494.9 15344 -6849 -6849 0.00030478 0.00044764 0.00053336 50263 2024-05-09 16:11:47,734 INFO [main.py:798]
{rank 0/128} MD step = 311500 step time: 00:00:00.290783 Performance: 32.541 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-09 16:11:56,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 140.57 8543.5 15407 -6863.6 -6863.6 0.00022858 0.0004286 0.00041907 50290 2024-05-09 16:12:33,085 INFO [main.py:798]
{rank 0/128} MD step = 311600 step time: 00:00:00.290598 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:12:48,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 138.72 8386.1 15203 -6817.4 -6817.4 0.00020954 0.00020954 0.00038097 50287 2024-05-09 16:13:23,804 INFO [main.py:798]
{rank 0/128} MD step = 311700 step time: 00:00:00.275944 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:13:36,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 138.62 8495 15193 -6698.2 -6698.2 0.00040002 0.00034288 0.00060003 50342 2024-05-09 16:14:11,594 INFO [main.py:798]
{rank 0/128} MD step = 311800 step time: 00:00:00.337135 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:14:30,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 138.65 8374.9 15196 -6820.9 -6820.9 0.00030478 7.6195e-05 0.00060956 50337 2024-05-09 16:15:09,531 INFO [main.py:798]
{rank 0/128} MD step = 311900 step time: 00:00:00.346688 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:15:31,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 140.69 8564.2 15419 -6855.2 -6855.2 0.00043812 0.00049527 0.00045717 50326 2024-05-09 16:16:00,008 INFO [main.py:798]
{rank 0/128} MD step = 312000 step time: 00:00:00.277144 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:16:20,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 138.62 8441.9 15193 -6751.3 -6751.3 0.00043812 0.00043812 0.00034288 50379 2024-05-09 16:16:54,632 INFO [main.py:798]
{rank 0/128} MD step = 312100 step time: 00:00:00.309447 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:17:17,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 140.42 8548.5 15390 -6841.5 -6841.5 0.00026668 0.00053336 0.00030478 50377 2024-05-09 16:17:50,480 INFO [main.py:798]
{rank 0/128} MD step = 312200 step time: 00:00:00.358884 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:18:02,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 137.35 8238 15054 -6815.6 -6815.6 0.00025716 0.00041907 0.00051431 50402 2024-05-09 16:18:37,379 INFO [main.py:798]
{rank 0/128} MD step = 312300 step time: 00:00:00.347818 Performance: 32.544 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:18:52,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 140.26 8609.6 15372 -6762.9 -6762.9 0.00034288 0.00025716 0.00057146 50422 2024-05-09 16:19:23,086 INFO [main.py:798]
{rank 0/128} MD step = 312400 step time: 00:00:00.364943 Performance: 32.546 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:19:39,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 140.67 8581.4 15418 -6836.2 -6836.2 0.00053336 0.00052384 0.00053336 50431 2024-05-09 16:20:14,187 INFO [main.py:798]
{rank 0/128} MD step = 312500 step time: 00:00:00.327890 Performance: 32.546 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-09 16:20:27,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 138.49 8320.4 15179 -6858.3 -6858.3 0.00030478 0.00045717 0.00030478 50451 2024-05-09 16:21:01,623 INFO [main.py:798]
{rank 0/128} MD step = 312600 step time: 00:00:00.385666 Performance: 32.547 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:21:14,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 143.7 8920.3 15749 -6829 -6829 0.00034288 0.00022858 0.00068575 50471 2024-05-09 16:21:45,115 INFO [main.py:798]
{rank 0/128} MD step = 312700 step time: 00:00:00.342900 Performance: 32.549 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:22:03,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 138.61 8357.8 15192 -6834.4 -6834.4 0.00020954 0.00053336 0.00040955 50497 2024-05-09 16:22:34,698 INFO [main.py:798]
{rank 0/128} MD step = 312800 step time: 00:00:00.357390 Performance: 32.550 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:22:51,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 139.69 8509.5 15310 -6800.3 -6800.3 0.00059051 0.00028573 0.00060956 50517 2024-05-09 16:23:22,781 INFO [main.py:798]
{rank 0/128} MD step = 312900 step time: 00:00:00.297755 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:23:33,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 139.01 8361.5 15236 -6874.5 -6874.5 0.00034288 0.00019049 0.0003524 50508 2024-05-09 16:24:07,679 INFO [main.py:798]
{rank 0/128} MD step = 313000 step time: 00:00:00.308930 Performance: 32.552 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:24:22,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 139.6 8486.2 15300 -6813.7 -6813.7 0.00041907 0.00041907 0.00038097 50525 2024-05-09 16:24:56,602 INFO [main.py:798]
{rank 0/128} MD step = 313100 step time: 00:00:00.339050 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:25:12,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 139.54 8398.3 15293 -6895 -6895 0.00024763 0.00043812 0.00041907 50541 2024-05-09 16:25:48,156 INFO [main.py:798]
{rank 0/128} MD step = 313200 step time: 00:00:00.344726 Performance: 32.553 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:26:05,508 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 140.92 8668.6 15445 -6776.1 -6776.1 0.00034288 0.0003143 0.00030478 50597 2024-05-09 16:26:39,397 INFO [main.py:798]
{rank 0/128} MD step = 313300 step time: 00:00:00.342450 Performance: 32.554 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:26:51,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 139.03 8492.6 15237 -6744.9 -6744.9 0.00041907 0.00041907 0.00047622 50619 2024-05-09 16:27:25,381 INFO [main.py:798]
{rank 0/128} MD step = 313400 step time: 00:00:00.328113 Performance: 32.555 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:27:38,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 140.08 8400.9 15353 -6951.7 -6951.7 0.00045717 0.00057146 0.00040002 50605 2024-05-09 16:28:13,909 INFO [main.py:798]
{rank 0/128} MD step = 313500 step time: 00:00:00.312636 Performance: 32.556 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:28:27,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 139.45 8431.8 15284 -6852.6 -6852.6 0.00057146 0.00045717 0.00038097 50645 2024-05-09 16:28:59,060 INFO [main.py:798]
{rank 0/128} MD step = 313600 step time: 00:00:00.309399 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:29:15,257 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 139.05 8431.4 15240 -6808.4 -6808.4 0.00037145 0.00022858 0.00049527 50652 2024-05-09 16:29:47,664 INFO [main.py:798]
{rank 0/128} MD step = 313700 step time: 00:00:00.303136 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:30:06,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 140.27 8565.6 15373 -6807.8 -6807.8 0.00041431 0.00045717 0.00044764 50637 2024-05-09 16:30:38,981 INFO [main.py:798]
{rank 0/128} MD step = 313800 step time: 00:00:00.298415 Performance: 32.559 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:30:50,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 139.22 8466.9 15259 -6792.2 -6792.2 0.00049527 0.00034288 0.00041907 50686 2024-05-09 16:31:25,066 INFO [main.py:798]
{rank 0/128} MD step = 313900 step time: 00:00:00.334685 Performance: 32.560 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:31:38,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 135.94 8063 14900 -6836.7 -6836.7 0.00038097 0.00026668 0.00043812 50693 2024-05-09 16:32:12,064 INFO [main.py:798]
{rank 0/128} MD step = 314000 step time: 00:00:00.350087 Performance: 32.561 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:32:20,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 139.5 8501.7 15289 -6787.7 -6787.7 0.00032383 0.00040002 0.00049527 50710 2024-05-09 16:33:00,399 INFO [main.py:798]
{rank 0/128} MD step = 314100 step time: 00:00:00.378321 Performance: 32.562 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:33:14,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 140.2 8509 15366 -6857.5 -6857.5 0.00030478 0.00020954 0.00045717 50729 2024-05-09 16:33:45,570 INFO [main.py:798]
{rank 0/128} MD step = 314200 step time: 00:00:00.353717 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:34:08,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 139.89 8488.1 15332 -6844.1 -6844.1 0.00041907 0.00049527 0.00043812 50747 2024-05-09 16:34:41,484 INFO [main.py:798]
{rank 0/128} MD step = 314300 step time: 00:00:00.314726 Performance: 32.563 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-09 16:34:57,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 140.41 8584.8 15389 -6804.7 -6804.7 0.00057146 0.00060956 0.00047622 50759 2024-05-09 16:35:27,718 INFO [main.py:798]
{rank 0/128} MD step = 314400 step time: 00:00:00.319850 Performance: 32.565 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:35:40,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 141.31 8628.3 15487 -6859 -6859 0.00041431 0.00041907 0.00045717 50775 2024-05-09 16:36:12,702 INFO [main.py:798]
{rank 0/128} MD step = 314500 step time: 00:00:00.288300 Performance: 32.566 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:36:24,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 139.4 8436.2 15278 -6842.3 -6842.3 0.00038097 0.00030478 0.00041907 50803 2024-05-09 16:37:01,797 INFO [main.py:798]
{rank 0/128} MD step = 314600 step time: 00:00:00.339881 Performance: 32.567 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:37:15,495 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 139.45 8413.9 15284 -6870.2 -6870.2 0.00034288 0.00053336 0.00049527 50814 2024-05-09 16:37:47,846 INFO [main.py:798]
{rank 0/128} MD step = 314700 step time: 00:00:00.302808 Performance: 32.568 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:38:00,639 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 140.64 8507.6 15415 -6907.2 -6907.2 0.00051431 0.00038097 0.00044288 50828 2024-05-09 16:38:35,190 INFO [main.py:798]
{rank 0/128} MD step = 314800 step time: 00:00:00.320441 Performance: 32.569 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:38:48,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 141.89 8697.8 15551 -6853.3 -6853.3 0.00036193 0.00034288 0.00045717 50836 2024-05-09 16:39:21,021 INFO [main.py:798]
{rank 0/128} MD step = 314900 step time: 00:00:00.308364 Performance: 32.571 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:39:36,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 141.93 8730.9 15556 -6825.3 -6825.3 0.00045717 0.00036193 0.00017144 50884 2024-05-09 16:40:10,110 INFO [main.py:798]
{rank 0/128} MD step = 315000 step time: 00:00:00.350283 Performance: 32.572 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:40:23,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 139.03 8378.4 15238 -6859.8 -6859.8 0.00034288 0.00032383 0.00053336 50903 2024-05-09 16:40:51,975 INFO [main.py:798]
{rank 0/128} MD step = 315100 step time: 00:00:00.311310 Performance: 32.574 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:41:05,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 138.77 8368.3 15209 -6840.8 -6840.8 0.00045717 0.00041907 0.00047622 50896 2024-05-09 16:41:37,601 INFO [main.py:798]
{rank 0/128} MD step = 315200 step time: 00:00:00.337541 Performance: 32.575 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:41:52,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 138.39 8356.9 15168 -6811.3 -6811.3 0.00038097 0.00049527 0.00053336 50915 2024-05-09 16:42:22,717 INFO [main.py:798]
{rank 0/128} MD step = 315300 step time: 00:00:00.331071 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:42:39,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 141.05 8540.2 15459 -6919.2 -6919.2 0.00049527 0.00038097 0.00057146 50928 2024-05-09 16:43:15,239 INFO [main.py:798]
{rank 0/128} MD step = 315400 step time: 00:00:00.415189 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:43:28,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 139.74 8423.2 15316 -6892.9 -6892.9 0.00053336 0.00040002 0.00038097 50973 2024-05-09 16:44:00,752 INFO [main.py:798]
{rank 0/128} MD step = 315500 step time: 00:00:00.316952 Performance: 32.578 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:44:14,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 138.25 8216.8 15153 -6935.9 -6935.9 0.00041907 0.00046669 0.00045717 50955 2024-05-09 16:44:46,537 INFO [main.py:798]
{rank 0/128} MD step = 315600 step time: 00:00:00.309032 Performance: 32.580 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:45:01,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 138.75 8333.1 15207 -6873.9 -6873.9 0.00038097 0.00019049 0.00045717 50977 2024-05-09 16:45:33,060 INFO [main.py:798]
{rank 0/128} MD step = 315700 step time: 00:00:00.290723 Performance: 32.581 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-09 16:45:46,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 141.28 8654.7 15485 -6830.3 -6830.3 0.00044764 0.00053336 0.00068575 50989 2024-05-09 16:46:16,037 INFO [main.py:798]
{rank 0/128} MD step = 315800 step time: 00:00:00.259000 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 16:46:32,498 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 139.82 8420.9 15324 -6903.6 -6903.6 0.00038097 0.00049527 0.00057146 51004 2024-05-09 16:47:09,337 INFO [main.py:798]
{rank 0/128} MD step = 315900 step time: 00:00:00.290811 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 16:47:23,107 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 139.06 8371.5 15241 -6869.5 -6869.5 0.00040955 0.00040955 0.00038097 51029 2024-05-09 16:47:55,992 INFO [main.py:798]
{rank 0/128} MD step = 316000 step time: 00:00:00.284656 Performance: 32.584 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 16:48:08,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 140.84 8631.6 15436 -6804.4 -6804.4 0.00051431 0.00055241 0.00041907 51045 2024-05-09 16:48:42,433 INFO [main.py:798]
{rank 0/128} MD step = 316100 step time: 00:00:00.324739 Performance: 32.585 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 16:48:57,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 139.84 8473.9 15326 -6852.3 -6852.3 0.00038574 0.00043812 0.00046669 51074 2024-05-09 16:49:30,512 INFO [main.py:798]
{rank 0/128} MD step = 316200 step time: 00:00:00.294820 Performance: 32.586 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-09 16:49:43,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 139.43 8536.2 15282 -6745.8 -6745.8 0.00059051 0.00040002 0.00045717 51093 2024-05-09 16:50:16,489 INFO [main.py:798]
{rank 0/128} MD step = 316300 step time: 00:00:00.308269 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:50:29,379 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 143.64 8913.6 15743 -6829.7 -6829.7 0.00049527 0.00038097 0.00068575 51094 2024-05-09 16:51:03,051 INFO [main.py:798]
{rank 0/128} MD step = 316400 step time: 00:00:00.319291 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:51:25,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 140.97 8641.8 15451 -6809.2 -6809.2 0.00041907 0.00045717 0.00053336 51105 2024-05-09 16:52:00,612 INFO [main.py:798]
{rank 0/128} MD step = 316500 step time: 00:00:00.311053 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:52:16,407 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 142.47 8753.7 15614 -6860.7 -6860.7 0.00026668 0.00054289 0.00045717 51114 2024-05-09 16:52:48,821 INFO [main.py:798]
{rank 0/128} MD step = 316600 step time: 00:00:00.310103 Performance: 32.589 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:53:03,243 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 139.58 8412.1 15298 -6886.2 -6886.2 0.00041907 0.00033335 0.00057146 51141 2024-05-09 16:53:37,332 INFO [main.py:798]
{rank 0/128} MD step = 316700 step time: 00:00:00.371772 Performance: 32.590 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:53:50,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 139.4 8468.2 15279 -6810.7 -6810.7 0.0003524 0.00045717 0.00041907 51141 2024-05-09 16:54:22,405 INFO [main.py:798]
{rank 0/128} MD step = 316800 step time: 00:00:00.335417 Performance: 32.591 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:54:42,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 141.82 8738.1 15543 -6805 -6805 0.00038097 0.00030478 0.00041907 51161 2024-05-09 16:55:12,766 INFO [main.py:798]
{rank 0/128} MD step = 316900 step time: 00:00:00.299572 Performance: 32.592 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:55:25,428 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 139 8481.2 15235 -6753.9 -6753.9 0.00032383 0.00038097 0.00068575 51194 2024-05-09 16:55:57,556 INFO [main.py:798]
{rank 0/128} MD step = 317000 step time: 00:00:00.282038 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:56:13,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 138.3 8302.8 15158 -6855 -6855 0.00038097 0.00030478 0.00030478 51190 2024-05-09 16:56:45,769 INFO [main.py:798]
{rank 0/128} MD step = 317100 step time: 00:00:00.328650 Performance: 32.594 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:56:58,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 139.49 8449.5 15288 -6838.6 -6838.6 0.00041907 0.00046669 0.00038097 51223 2024-05-09 16:57:30,494 INFO [main.py:798]
{rank 0/128} MD step = 317200 step time: 00:00:00.398293 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:57:44,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 140.3 8526.2 15378 -6851.4 -6851.4 0.00057146 0.00027144 0.00060956 51233 2024-05-09 16:58:16,414 INFO [main.py:798]
{rank 0/128} MD step = 317300 step time: 00:00:00.303306 Performance: 32.597 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:58:34,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 140.86 8520 15438 -6918.2 -6918.2 0.00034288 0.00049527 0.00053336 51243 2024-05-09 16:59:05,501 INFO [main.py:798]
{rank 0/128} MD step = 317400 step time: 00:00:00.305995 Performance: 32.598 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-09 16:59:22,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 138.5 8294.5 15180 -6885.3 -6885.3 0.00045717 0.00057146 0.00060956 51269 2024-05-09 16:59:53,819 INFO [main.py:798]
{rank 0/128} MD step = 317500 step time: 00:00:00.316049 Performance: 32.599 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:00:08,661 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 142.16 8737.4 15581 -6843.7 -6843.7 0.00030478 0.00049527 0.00025716 51284 2024-05-09 17:00:41,118 INFO [main.py:798]
{rank 0/128} MD step = 317600 step time: 00:00:00.367523 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:00:55,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 139.94 8456.3 15337 -6881 -6881 0.00030478 0.00047622 0.00049527 51276 2024-05-09 17:01:26,602 INFO [main.py:798]
{rank 0/128} MD step = 317700 step time: 00:00:00.311437 Performance: 32.602 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:01:40,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 140.69 8605.1 15420 -6814.6 -6814.6 0.00046669 0.00055241 0.0007048 51311 2024-05-09 17:02:08,754 INFO [main.py:798]
{rank 0/128} MD step = 317800 step time: 00:00:00.286594 Performance: 32.604 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:02:20,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 139.15 8408.7 15251 -6841.9 -6841.9 0.00030478 0.00026668 0.00038097 51318 2024-05-09 17:02:50,984 INFO [main.py:798]
{rank 0/128} MD step = 317900 step time: 00:00:00.309912 Performance: 32.606 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:03:05,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 139.71 8473.1 15312 -6838.9 -6838.9 0.00026668 0.00038097 0.00038097 51363 2024-05-09 17:03:38,107 INFO [main.py:798]
{rank 0/128} MD step = 318000 step time: 00:00:00.287224 Performance: 32.607 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:03:52,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 140.38 8604.4 15386 -6781.5 -6781.5 0.00034288 0.00026668 0.00052384 51396 2024-05-09 17:04:26,597 INFO [main.py:798]
{rank 0/128} MD step = 318100 step time: 00:00:00.267250 Performance: 32.608 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:04:41,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 140.38 8533.1 15385 -6852.2 -6852.2 0.00049527 0.00041907 0.00059051 51393 2024-05-09 17:05:15,557 INFO [main.py:798]
{rank 0/128} MD step = 318200 step time: 00:00:00.283532 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:05:35,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 140.74 8575.2 15425 -6849.6 -6849.6 0.00034288 0.00046669 0.0003524 51399 2024-05-09 17:06:07,793 INFO [main.py:798]
{rank 0/128} MD step = 318300 step time: 00:00:00.265500 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:06:20,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 137.9 8258.9 15114 -6854.7 -6854.7 0.00017144 0.00024763 0.00057146 51439 2024-05-09 17:06:53,732 INFO [main.py:798]
{rank 0/128} MD step = 318400 step time: 00:00:00.284882 Performance: 32.610 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:07:08,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 142.05 8742.7 15569 -6826.1 -6826.1 0.00045717 0.00045717 0.00043812 51450 2024-05-09 17:07:53,213 INFO [main.py:798]
{rank 0/128} MD step = 318500 step time: 00:00:00.270073 Performance: 32.609 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:08:05,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 140.42 8513.4 15390 -6876.3 -6876.3 0.00034288 0.00040955 0.00045717 51450 2024-05-09 17:08:35,481 INFO [main.py:798]
{rank 0/128} MD step = 318600 step time: 00:00:00.383539 Performance: 32.611 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:08:51,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 140.82 8543.1 15434 -6890.8 -6890.8 7.6195e-05 0.00038097 0.00043812 51493 2024-05-09 17:09:22,434 INFO [main.py:798]
{rank 0/128} MD step = 318700 step time: 00:00:00.381486 Performance: 32.612 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:09:36,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 140.64 8530.5 15414 -6883.8 -6883.8 0.0006667 0.00038097 0.00015239 51473 2024-05-09 17:10:06,652 INFO [main.py:798]
{rank 0/128} MD step = 318800 step time: 00:00:00.316231 Performance: 32.614 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:10:19,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 138.76 8370.5 15208 -6837.7 -6837.7 0.00045717 0.00038097 0.00038097 51489 2024-05-09 17:10:51,763 INFO [main.py:798]
{rank 0/128} MD step = 318900 step time: 00:00:00.328991 Performance: 32.615 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-09 17:11:05,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 139.18 8407.7 15254 -6846.6 -6846.6 0.00023335 0.00049527 0.00050479 51508 2024-05-09 17:11:38,336 INFO [main.py:798]
{rank 0/128} MD step = 319000 step time: 00:00:00.293312 Performance: 32.617 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:11:52,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 137.82 8329.4 15106 -6776.4 -6776.4 0.00045717 0.00049527 0.00071433 51545 2024-05-09 17:12:24,875 INFO [main.py:798]
{rank 0/128} MD step = 319100 step time: 00:00:00.320491 Performance: 32.618 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:12:36,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 140.61 8610 15411 -6800.8 -6800.8 0.00041907 0.00057146 0.00022858 51570 2024-05-09 17:13:06,567 INFO [main.py:798]
{rank 0/128} MD step = 319200 step time: 00:00:00.325483 Performance: 32.620 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:13:18,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 139.75 8446.9 15316 -6869.5 -6869.5 0.00045717 0.00049527 0.0003524 51588 2024-05-09 17:13:49,729 INFO [main.py:798]
{rank 0/128} MD step = 319300 step time: 00:00:00.265085 Performance: 32.622 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:14:01,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 141.22 8640.6 15478 -6837.3 -6837.3 0.00057146 0.00038097 0.00045717 51602 2024-05-09 17:14:36,328 INFO [main.py:798]
{rank 0/128} MD step = 319400 step time: 00:00:00.274996 Performance: 32.623 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:14:48,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 141.15 8719.1 15470 -6751.1 -6751.1 0.00028573 0.00026668 0.00030478 51632 2024-05-09 17:15:23,946 INFO [main.py:798]
{rank 0/128} MD step = 319500 step time: 00:00:00.305658 Performance: 32.624 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:15:35,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 138.98 8397 15232 -6834.9 -6834.9 0.00038097 0.00041907 0.00053336 51645 2024-05-09 17:16:12,774 INFO [main.py:798]
{rank 0/128} MD step = 319600 step time: 00:00:00.312983 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:16:26,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 141.75 8686 15536 -6849.7 -6849.7 0.00024763 0.00026668 0.00043812 51663 2024-05-09 17:16:59,188 INFO [main.py:798]
{rank 0/128} MD step = 319700 step time: 00:00:00.350448 Performance: 32.626 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:17:14,405 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 139.9 8482 15334 -6851.6 -6851.6 0.00053336 0.00038097 0.0006667 51679 2024-05-09 17:17:47,578 INFO [main.py:798]
{rank 0/128} MD step = 319800 step time: 00:00:00.376594 Performance: 32.627 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:18:11,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 140.08 8558.1 15353 -6794.4 -6794.4 0.00030478 0.00040002 0.00038097 51703 2024-05-09 17:18:43,102 INFO [main.py:798]
{rank 0/128} MD step = 319900 step time: 00:00:00.355365 Performance: 32.627 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:18:59,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 139.29 8437.7 15266 -6828.6 -6828.6 0.00053336 0.00029525 0.00038097 51732 2024-05-09 17:19:29,787 INFO [main.py:798]
{rank 0/128} MD step = 320000 step time: 00:00:00.330343 Performance: 32.628 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:19:42,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 138.86 8320.7 15219 -6898.5 -6898.5 0.00040002 0.00044764 0.00030478 51727 2024-05-09 17:20:13,491 INFO [main.py:798]
{rank 0/128} MD step = 320100 step time: 00:00:00.326699 Performance: 32.630 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:20:24,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 140.08 8518.6 15353 -6834.2 -6834.2 0.00024763 0.00030478 0.00036193 51777 2024-05-09 17:21:03,350 INFO [main.py:798]
{rank 0/128} MD step = 320200 step time: 00:00:00.308630 Performance: 32.630 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-09 17:21:16,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 139.88 8491.4 15331 -6839.3 -6839.3 0.00047622 0.00025716 0.00057146 51762 2024-05-09 17:21:49,163 INFO [main.py:798]
{rank 0/128} MD step = 320300 step time: 00:00:00.328873 Performance: 32.632 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-09 17:22:03,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 138.77 8360.9 15209 -6848.3 -6848.3 0.0003143 0.00015239 0.00060956 51805 2024-05-09 17:22:37,121 INFO [main.py:798]
{rank 0/128} MD step = 320400 step time: 00:00:00.354727 Performance: 32.633 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-09 17:22:51,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 140.7 8624.5 15421 -6796.3 -6796.3 0.00024763 0.00028573 0.00053336 51812 2024-05-09 17:23:24,737 INFO [main.py:798]
{rank 0/128} MD step = 320500 step time: 00:00:00.358679 Performance: 32.634 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:23:37,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 140.53 8564.6 15402 -6837.5 -6837.5 0.00033335 0.00030002 0.00043336 51844 2024-05-09 17:24:08,431 INFO [main.py:798]
{rank 0/128} MD step = 320600 step time: 00:00:00.355298 Performance: 32.635 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:24:22,908 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 139.58 8407.1 15298 -6891.3 -6891.3 0.00048574 0.00026668 0.00055241 51846 2024-05-09 17:24:54,184 INFO [main.py:798]
{rank 0/128} MD step = 320700 step time: 00:00:00.273997 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:25:11,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 141.89 8672.2 15551 -6878.9 -6878.9 0.00038097 0.00036193 0.00047622 51878 2024-05-09 17:25:43,179 INFO [main.py:798]
{rank 0/128} MD step = 320800 step time: 00:00:00.275876 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:25:58,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 138.44 8234.1 15174 -6939.5 -6939.5 0.00022858 0.00049527 0.00030478 51875 2024-05-09 17:26:33,074 INFO [main.py:798]
{rank 0/128} MD step = 320900 step time: 00:00:00.298711 Performance: 32.638 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:26:49,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 143.1 8928.1 15684 -6755.6 -6755.6 0.00051431 0.00034288 0.00037145 51892 2024-05-09 17:27:21,164 INFO [main.py:798]
{rank 0/128} MD step = 321000 step time: 00:00:00.284770 Performance: 32.639 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:27:34,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 138.44 8227.4 15173 -6945.5 -6945.5 0.00022858 0.00026668 0.0004286 51896 2024-05-09 17:28:08,193 INFO [main.py:798]
{rank 0/128} MD step = 321100 step time: 00:00:00.363224 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:28:20,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 140.2 8518.4 15366 -6847.4 -6847.4 0.00038097 0.00047622 0.00040002 51918 2024-05-09 17:28:53,489 INFO [main.py:798]
{rank 0/128} MD step = 321200 step time: 00:00:00.304096 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:29:04,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 139.6 8471.7 15300 -6828.5 -6828.5 0.00026668 0.00024763 0.00045717 51937 2024-05-09 17:29:39,695 INFO [main.py:798]
{rank 0/128} MD step = 321300 step time: 00:00:00.297038 Performance: 32.643 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:29:57,543 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 141.9 8769.7 15552 -6782.6 -6782.6 0.00053336 0.00038097 0.00054289 51957 2024-05-09 17:30:26,500 INFO [main.py:798]
{rank 0/128} MD step = 321400 step time: 00:00:00.302918 Performance: 32.644 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:30:53,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 139.5 8445.9 15289 -6843.4 -6843.4 0.00022858 0.00026668 0.00038097 51988 2024-05-09 17:31:24,171 INFO [main.py:798]
{rank 0/128} MD step = 321500 step time: 00:00:00.276372 Performance: 32.643 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:31:40,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 140.73 8519.4 15424 -6904.7 -6904.7 0.00046669 0.00017144 0.00045717 52017 2024-05-09 17:32:12,656 INFO [main.py:798]
{rank 0/128} MD step = 321600 step time: 00:00:00.289467 Performance: 32.644 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:32:34,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 138.83 8423.5 15216 -6792.3 -6792.3 0.00030478 0.00038097 0.00053336 52012 2024-05-09 17:33:06,640 INFO [main.py:798]
{rank 0/128} MD step = 321700 step time: 00:00:00.292214 Performance: 32.644 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:33:20,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 141.17 8638.8 15472 -6833.4 -6833.4 0.00029525 0.00040002 0.00038097 52053 2024-05-09 17:33:53,953 INFO [main.py:798]
{rank 0/128} MD step = 321800 step time: 00:00:00.277454 Performance: 32.645 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:34:08,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 138.87 8436.6 15220 -6783.8 -6783.8 0.00044764 0.00045717 0.00045717 52044 2024-05-09 17:34:40,410 INFO [main.py:798]
{rank 0/128} MD step = 321900 step time: 00:00:00.279496 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:34:53,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 138.97 8406.5 15232 -6825.1 -6825.1 0.00022858 0.00057146 0.00048574 52019 2024-05-09 17:35:28,137 INFO [main.py:798]
{rank 0/128} MD step = 322000 step time: 00:00:00.320935 Performance: 32.647 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:35:41,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 141.63 8655.6 15523 -6866.9 -6866.9 0.00036193 0.00040002 0.00049527 52048 2024-05-09 17:36:19,715 INFO [main.py:798]
{rank 0/128} MD step = 322100 step time: 00:00:00.384275 Performance: 32.647 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:36:34,790 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 138.71 8306.1 15202 -6896.2 -6896.2 0.00051431 0.00045717 0.00040002 52051 2024-05-09 17:37:04,344 INFO [main.py:798]
{rank 0/128} MD step = 322200 step time: 00:00:00.371143 Performance: 32.649 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-09 17:37:17,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 141.09 8646.9 15464 -6816.9 -6816.9 0.00045717 0.00030478 0.00041907 52073 2024-05-09 17:37:48,202 INFO [main.py:798]
{rank 0/128} MD step = 322300 step time: 00:00:00.302364 Performance: 32.651 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:38:03,461 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 138.95 8416.2 15230 -6813.5 -6813.5 0.00047622 0.00038097 0.00060956 52097 2024-05-09 17:38:36,280 INFO [main.py:798]
{rank 0/128} MD step = 322400 step time: 00:00:00.327930 Performance: 32.652 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:38:50,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 139.22 8424.2 15259 -6834.4 -6834.4 0.00036193 0.00015239 0.00053336 52112 2024-05-09 17:39:21,655 INFO [main.py:798]
{rank 0/128} MD step = 322500 step time: 00:00:00.265166 Performance: 32.653 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:39:37,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 141.6 8623.7 15519 -6895.7 -6895.7 0.00020954 0.00045717 0.00057146 52132 2024-05-09 17:40:11,804 INFO [main.py:798]
{rank 0/128} MD step = 322600 step time: 00:00:00.309732 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:40:27,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 140.79 8532.1 15431 -6898.8 -6898.8 0.00019049 0.00032383 0.00049527 52156 2024-05-09 17:41:05,302 INFO [main.py:798]
{rank 0/128} MD step = 322700 step time: 00:00:00.317754 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:41:22,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 140.8 8549.5 15432 -6882.8 -6882.8 0.00028573 0.00045717 0.00045717 52148 2024-05-09 17:41:54,446 INFO [main.py:798]
{rank 0/128} MD step = 322800 step time: 00:00:00.339048 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:42:12,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 140.83 8617.8 15436 -6817.7 -6817.7 0.00020001 0.00057146 0.00041907 52196 2024-05-09 17:42:41,090 INFO [main.py:798]
{rank 0/128} MD step = 322900 step time: 00:00:00.296348 Performance: 32.655 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:42:56,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 137.31 8165 15050 -6884.6 -6884.6 0.0004286 0.00018096 0.00059051 52198 2024-05-09 17:43:28,626 INFO [main.py:798]
{rank 0/128} MD step = 323000 step time: 00:00:00.259368 Performance: 32.656 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:43:42,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 140.69 8644.5 15420 -6775.1 -6775.1 0.00036193 0.00030478 0.00060956 52242 2024-05-09 17:44:17,931 INFO [main.py:798]
{rank 0/128} MD step = 323100 step time: 00:00:00.306336 Performance: 32.657 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:44:30,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 140.41 8524 15389 -6865 -6865 0.00017144 0.00053336 0.00028573 52211 2024-05-09 17:45:03,441 INFO [main.py:798]
{rank 0/128} MD step = 323200 step time: 00:00:00.352725 Performance: 32.659 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:45:18,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 141.18 8669.3 15474 -6804.4 -6804.4 0.00023811 0.00034288 0.00049527 52241 2024-05-09 17:45:50,217 INFO [main.py:798]
{rank 0/128} MD step = 323300 step time: 00:00:00.317522 Performance: 32.660 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:46:13,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 139.67 8478.5 15308 -6829.5 -6829.5 0.00038097 0.00011429 0.00034288 52265 2024-05-09 17:46:45,582 INFO [main.py:798]
{rank 0/128} MD step = 323400 step time: 00:00:00.334283 Performance: 32.659 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:47:00,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 142.71 8772.4 15641 -6869.1 -6869.1 0.00048574 0.00030478 0.00045717 52290 2024-05-09 17:47:30,468 INFO [main.py:798]
{rank 0/128} MD step = 323500 step time: 00:00:00.287870 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:47:47,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 140.02 8466.4 15347 -6880.4 -6880.4 0.00045717 0.00053336 0.00038097 52296 2024-05-09 17:48:22,640 INFO [main.py:798]
{rank 0/128} MD step = 323600 step time: 00:00:00.383706 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:48:40,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 139.89 8492.7 15333 -6840 -6840 0.00019049 0.00055241 0.00044764 52319 2024-05-09 17:49:13,196 INFO [main.py:798]
{rank 0/128} MD step = 323700 step time: 00:00:00.355507 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:49:31,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 140.65 8586.6 15416 -6829.2 -6829.2 0.00038097 0.00034288 0.00060956 52327 2024-05-09 17:50:03,126 INFO [main.py:798]
{rank 0/128} MD step = 323800 step time: 00:00:00.369734 Performance: 32.662 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:50:25,592 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 141.27 8740.6 15484 -6742.9 -6742.9 0.00023811 0.00045717 0.00060956 52351 2024-05-09 17:50:56,623 INFO [main.py:798]
{rank 0/128} MD step = 323900 step time: 00:00:00.350824 Performance: 32.662 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:51:11,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 140.12 8548.5 15357 -6808.4 -6808.4 0.00026668 0.00053336 0.0004286 52365 2024-05-09 17:51:42,764 INFO [main.py:798]
{rank 0/128} MD step = 324000 step time: 00:00:00.317568 Performance: 32.663 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:52:00,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 139.85 8542.2 15328 -6785.5 -6785.5 0.00026668 0.00055241 0.00049527 52382 2024-05-09 17:52:32,403 INFO [main.py:798]
{rank 0/128} MD step = 324100 step time: 00:00:00.321905 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:52:52,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 139.85 8496.8 15327 -6830.6 -6830.6 0.00036193 0.00036193 0.00026668 52391 2024-05-09 17:53:22,849 INFO [main.py:798]
{rank 0/128} MD step = 324200 step time: 00:00:00.319843 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:53:36,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 141.23 8687.3 15479 -6791.8 -6791.8 0.00034288 0.0003143 0.00053336 52398 2024-05-09 17:54:12,156 INFO [main.py:798]
{rank 0/128} MD step = 324300 step time: 00:00:00.329451 Performance: 32.665 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:54:26,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 140.86 8611.9 15439 -6826.9 -6826.9 0.00040002 0.00041907 0.00054289 52440 2024-05-09 17:55:01,699 INFO [main.py:798]
{rank 0/128} MD step = 324400 step time: 00:00:00.343791 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:55:15,013 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 141.17 8596.2 15472 -6876.2 -6876.2 0.00043812 0.00044764 0.00062861 52436 2024-05-09 17:55:51,034 INFO [main.py:798]
{rank 0/128} MD step = 324500 step time: 00:00:00.319435 Performance: 32.666 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:56:05,024 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 141.91 8686.9 15553 -6866.1 -6866.1 0.00024763 0.00036193 0.00053336 52480 2024-05-09 17:56:41,381 INFO [main.py:798]
{rank 0/128} MD step = 324600 step time: 00:00:00.351882 Performance: 32.667 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-09 17:56:53,104 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 139.65 8405.5 15306 -6900.6 -6900.6 0.00040002 0.00020954 0.00051431 52441 2024-05-09 17:57:23,509 INFO [main.py:798]
{rank 0/128} MD step = 324700 step time: 00:00:00.360089 Performance: 32.669 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 17:57:38,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 142.6 8797 15629 -6832.2 -6832.2 0.00044764 0.00045717 0.00049527 52469 2024-05-09 17:58:08,040 INFO [main.py:798]
{rank 0/128} MD step = 324800 step time: 00:00:00.295651 Performance: 32.670 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 17:58:19,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 138.4 8371.2 15169 -6798.1 -6798.1 0.00045717 0.00045717 0.00038097 52509 2024-05-09 17:58:54,776 INFO [main.py:798]
{rank 0/128} MD step = 324900 step time: 00:00:00.396424 Performance: 32.672 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 17:59:06,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 139.61 8479.9 15301 -6821.4 -6821.4 0.00041907 0.00044764 0.00040955 52534 2024-05-09 17:59:39,100 INFO [main.py:798]
{rank 0/128} MD step = 325000 step time: 00:00:00.369247 Performance: 32.673 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 17:59:49,703 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 139.66 8465.2 15306 -6841.3 -6841.3 0.00043812 0.00044764 0.00032383 52558 2024-05-09 18:00:27,194 INFO [main.py:798]
{rank 0/128} MD step = 325100 step time: 00:00:00.340500 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-09 18:00:41,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 139.95 8528.3 15338 -6809.8 -6809.8 0.00034288 0.00041907 0.00053336 52565 2024-05-09 18:01:12,713 INFO [main.py:798]
{rank 0/128} MD step = 325200 step time: 00:00:00.320634 Performance: 32.675 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:01:26,345 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 137.67 8207.4 15089 -6881.4 -6881.4 0.00028573 0.00034288 0.00041907 52579 2024-05-09 18:01:57,400 INFO [main.py:798]
{rank 0/128} MD step = 325300 step time: 00:00:00.298643 Performance: 32.677 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:02:10,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 139.44 8388.8 15283 -6894.3 -6894.3 0.00054289 0.00028573 0.00038097 52602 2024-05-09 18:02:44,097 INFO [main.py:798]
{rank 0/128} MD step = 325400 step time: 00:00:00.291852 Performance: 32.678 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:03:00,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 140.19 8511.5 15365 -6853.3 -6853.3 0.00045717 0.00049527 0.00053336 52613 2024-05-09 18:03:31,009 INFO [main.py:798]
{rank 0/128} MD step = 325500 step time: 00:00:00.291146 Performance: 32.679 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:03:46,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 138.52 8296.4 15182 -6885.1 -6885.1 0.00013334 0.00030478 0.00040002 52634 2024-05-09 18:04:14,797 INFO [main.py:798]
{rank 0/128} MD step = 325600 step time: 00:00:00.298729 Performance: 32.681 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:04:29,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 142.32 8778.6 15598 -6819.3 -6819.3 0.00041907 0.00032383 0.00049527 52653 2024-05-09 18:05:02,654 INFO [main.py:798]
{rank 0/128} MD step = 325700 step time: 00:00:00.311915 Performance: 32.682 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:05:16,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 137.78 8230.7 15101 -6870.1 -6870.1 0.00041907 0.00030478 0.00041907 52649 2024-05-09 18:05:49,914 INFO [main.py:798]
{rank 0/128} MD step = 325800 step time: 00:00:00.322678 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:06:11,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 137.2 8134 15037 -6903.2 -6903.2 0.00034288 0.00043812 0.0003905 52670 2024-05-09 18:06:46,736 INFO [main.py:798]
{rank 0/128} MD step = 325900 step time: 00:00:00.379959 Performance: 32.682 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:07:01,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 139.7 8482.4 15311 -6828.4 -6828.4 0.0004286 0.00053336 0.00053336 52688 2024-05-09 18:07:35,397 INFO [main.py:798]
{rank 0/128} MD step = 326000 step time: 00:00:00.378212 Performance: 32.683 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:07:49,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 139.11 8422.9 15247 -6823.6 -6823.6 0.00045717 0.00044764 0.00034288 52699 2024-05-09 18:08:22,044 INFO [main.py:798]
{rank 0/128} MD step = 326100 step time: 00:00:00.383184 Performance: 32.684 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-09 18:08:36,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 139.78 8475.7 15320 -6844.8 -6844.8 0.00036193 0.00040955 0.00047622 52696 2024-05-09 18:09:08,084 INFO [main.py:798]
{rank 0/128} MD step = 326200 step time: 00:00:00.332219 Performance: 32.686 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:09:22,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 138.96 8401.8 15230 -6828.3 -6828.3 0.0003905 0.00043812 0.00040955 52718 2024-05-09 18:09:51,740 INFO [main.py:798]
{rank 0/128} MD step = 326300 step time: 00:00:00.314983 Performance: 32.687 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:10:02,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 140.56 8483.2 15406 -6922.6 -6922.6 0.00050479 0.00026668 0.00045241 52745 2024-05-09 18:10:34,963 INFO [main.py:798]
{rank 0/128} MD step = 326400 step time: 00:00:00.320264 Performance: 32.689 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:10:50,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 138.39 8231 15167 -6936.5 -6936.5 0.00026668 0.00022858 0.00059051 52735 2024-05-09 18:11:22,243 INFO [main.py:798]
{rank 0/128} MD step = 326500 step time: 00:00:00.336879 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:11:38,470 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 139.55 8592.4 15295 -6702.5 -6702.5 0.00030478 7.6195e-05 0.00051431 52794 2024-05-09 18:12:09,415 INFO [main.py:798]
{rank 0/128} MD step = 326600 step time: 00:00:00.342223 Performance: 32.691 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:12:22,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 140.23 8573.8 15370 -6795.8 -6795.8 0.00032383 0.00057146 0.00051431 52802 2024-05-09 18:12:57,048 INFO [main.py:798]
{rank 0/128} MD step = 326700 step time: 00:00:00.321527 Performance: 32.692 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:13:10,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 140.89 8601.8 15441 -6839.4 -6839.4 0.00030478 0.00053336 0.00045717 52823 2024-05-09 18:13:42,644 INFO [main.py:798]
{rank 0/128} MD step = 326800 step time: 00:00:00.334959 Performance: 32.694 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:14:00,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 140.82 8638.9 15434 -6795.5 -6795.5 0.00045717 0.00058099 0.00041907 52850 2024-05-09 18:14:34,030 INFO [main.py:798]
{rank 0/128} MD step = 326900 step time: 00:00:00.378085 Performance: 32.694 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:14:49,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 139.17 8378.3 15253 -6875 -6875 0.00053336 0.00047622 0.00040002 52839 2024-05-09 18:15:22,002 INFO [main.py:798]
{rank 0/128} MD step = 327000 step time: 00:00:00.413978 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:15:33,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 140.76 8577.2 15427 -6850.1 -6850.1 0.00044764 0.00034288 0.00053336 52856 2024-05-09 18:16:11,671 INFO [main.py:798]
{rank 0/128} MD step = 327100 step time: 00:00:00.340352 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:16:26,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 141.54 8697.8 15512 -6814.6 -6814.6 0.00038097 0.0003143 0.0003524 52881 2024-05-09 18:16:57,488 INFO [main.py:798]
{rank 0/128} MD step = 327200 step time: 00:00:00.336501 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:17:16,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 139.51 8475.2 15290 -6814.8 -6814.8 0.00027621 0.00038097 0.00055241 52880 2024-05-09 18:17:49,805 INFO [main.py:798]
{rank 0/128} MD step = 327300 step time: 00:00:00.313067 Performance: 32.697 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:18:03,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 138.88 8330.2 15221 -6891.3 -6891.3 0.00053336 0.00045717 0.00053336 52876 2024-05-09 18:18:35,232 INFO [main.py:798]
{rank 0/128} MD step = 327400 step time: 00:00:00.273188 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:18:49,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 140.72 8560.2 15424 -6863.4 -6863.4 0.00028573 0.00049527 0.00060956 52920 2024-05-09 18:19:23,887 INFO [main.py:798]
{rank 0/128} MD step = 327500 step time: 00:00:00.318863 Performance: 32.699 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:19:36,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 138.48 8270.6 15178 -6907.1 -6907.1 0.00011429 0.00046669 0.00024763 52931 2024-05-09 18:20:11,980 INFO [main.py:798]
{rank 0/128} MD step = 327600 step time: 00:00:00.336692 Performance: 32.700 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:20:29,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 141.13 8618.4 15468 -6850.1 -6850.1 0.00055241 0.00020954 0.00045717 52940 2024-05-09 18:21:01,277 INFO [main.py:798]
{rank 0/128} MD step = 327700 step time: 00:00:00.333376 Performance: 32.701 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:21:12,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 138.71 8342.7 15202 -6859.7 -6859.7 0.00046669 0.00051908 0.00051431 52956 2024-05-09 18:21:45,898 INFO [main.py:798]
{rank 0/128} MD step = 327800 step time: 00:00:00.320520 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-09 18:21:59,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 140.12 8521.5 15358 -6836.1 -6836.1 0.00026668 0.00062861 0.00038097 52957 2024-05-09 18:22:31,141 INFO [main.py:798]
{rank 0/128} MD step = 327900 step time: 00:00:00.256406 Performance: 32.704 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:22:44,891 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 140.8 8594.3 15431 -6837.2 -6837.2 0.00019049 0.00045717 0.00051431 52960 2024-05-09 18:23:16,296 INFO [main.py:798]
{rank 0/128} MD step = 328000 step time: 00:00:00.316457 Performance: 32.705 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:23:31,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 138.53 8381.7 15183 -6801.3 -6801.3 0.00030478 0.00041907 0.00047622 52992 2024-05-09 18:24:02,681 INFO [main.py:798]
{rank 0/128} MD step = 328100 step time: 00:00:00.344458 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:24:19,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 141.87 8677.4 15549 -6871.9 -6871.9 0.00057146 0.00024763 0.00043812 52999 2024-05-09 18:24:55,141 INFO [main.py:798]
{rank 0/128} MD step = 328200 step time: 00:00:00.273632 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:25:09,070 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 139.62 8487.8 15303 -6815 -6815 0.00036193 0.00054289 0.00045717 53005 2024-05-09 18:25:43,026 INFO [main.py:798]
{rank 0/128} MD step = 328300 step time: 00:00:00.303836 Performance: 32.707 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:25:55,528 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 139.11 8323.5 15246 -6922.8 -6922.8 0.00045717 0.00022858 0.00045717 53021 2024-05-09 18:26:32,320 INFO [main.py:798]
{rank 0/128} MD step = 328400 step time: 00:00:00.285603 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:26:48,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 139.36 8446.3 15274 -6827.4 -6827.4 0.00038097 0.00049527 0.00051431 53033 2024-05-09 18:27:23,568 INFO [main.py:798]
{rank 0/128} MD step = 328500 step time: 00:00:00.294902 Performance: 32.708 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:27:38,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 140.91 8536.4 15444 -6907.7 -6907.7 0.00032859 0.00017144 0.00045717 53015 2024-05-09 18:28:11,496 INFO [main.py:798]
{rank 0/128} MD step = 328600 step time: 00:00:00.277670 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:28:25,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 141.04 8557.8 15458 -6900.4 -6900.4 0.00045717 0.00055241 0.00032383 53055 2024-05-09 18:28:57,589 INFO [main.py:798]
{rank 0/128} MD step = 328700 step time: 00:00:00.345591 Performance: 32.710 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:29:11,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 139.18 8368 15254 -6886.1 -6886.1 0.00034288 0.00028573 0.00041907 53069 2024-05-09 18:29:45,030 INFO [main.py:798]
{rank 0/128} MD step = 328800 step time: 00:00:00.345812 Performance: 32.711 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:30:00,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 140.38 8612.2 15386 -6773.8 -6773.8 0.00038097 0.00053336 0.00053336 53107 2024-05-09 18:30:33,890 INFO [main.py:798]
{rank 0/128} MD step = 328900 step time: 00:00:00.346192 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:30:48,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 139.89 8616.2 15332 -6716.1 -6716.1 0.00026668 0.00049527 0.00053336 53116 2024-05-09 18:31:21,338 INFO [main.py:798]
{rank 0/128} MD step = 329000 step time: 00:00:00.350814 Performance: 32.713 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:31:37,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 138.33 8328.6 15161 -6832.1 -6832.1 0.00038097 0.00030478 0.00076195 53120 2024-05-09 18:32:10,596 INFO [main.py:798]
{rank 0/128} MD step = 329100 step time: 00:00:00.316853 Performance: 32.714 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:32:24,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 140.18 8477.7 15363 -6885.8 -6885.8 0.00034288 0.00030478 0.00041907 53135 2024-05-09 18:32:54,124 INFO [main.py:798]
{rank 0/128} MD step = 329200 step time: 00:00:00.319718 Performance: 32.716 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:33:09,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 141.56 8690.4 15515 -6824.9 -6824.9 0.00049527 0.00051431 0.00055241 53152 2024-05-09 18:33:39,464 INFO [main.py:798]
{rank 0/128} MD step = 329300 step time: 00:00:00.302663 Performance: 32.717 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:33:52,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 137.68 8235.4 15090 -6854.7 -6854.7 0.00034288 0.00026668 0.00049527 53182 2024-05-09 18:34:21,154 INFO [main.py:798]
{rank 0/128} MD step = 329400 step time: 00:00:00.315606 Performance: 32.719 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-09 18:34:34,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 139.25 8442.9 15262 -6819.3 -6819.3 0.00053336 0.00030478 0.00049527 53202 2024-05-09 18:35:08,624 INFO [main.py:798]
{rank 0/128} MD step = 329500 step time: 00:00:00.274161 Performance: 32.720 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:35:24,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 139.1 8348.4 15246 -6897.5 -6897.5 0.00030478 0.00017144 0.00053336 53205 2024-05-09 18:36:00,333 INFO [main.py:798]
{rank 0/128} MD step = 329600 step time: 00:00:00.280959 Performance: 32.720 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:36:19,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 140.04 8510.4 15349 -6838.7 -6838.7 0.00060956 0.00047622 0.00060956 53225 2024-05-09 18:36:55,595 INFO [main.py:798]
{rank 0/128} MD step = 329700 step time: 00:00:00.300624 Performance: 32.720 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:37:08,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 139.53 8381.6 15292 -6910.7 -6910.7 0.00011429 0.00029525 0.00057146 53218 2024-05-09 18:37:43,369 INFO [main.py:798]
{rank 0/128} MD step = 329800 step time: 00:00:00.346975 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:37:56,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 139.56 8505.5 15296 -6790 -6790 0.00053336 0.00041907 0.00057146 53258 2024-05-09 18:38:35,065 INFO [main.py:798]
{rank 0/128} MD step = 329900 step time: 00:00:00.313482 Performance: 32.721 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:38:49,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 140.71 8543.5 15423 -6879.1 -6879.1 0.00026668 0.00034288 0.00049527 53259 2024-05-09 18:39:24,063 INFO [main.py:798]
{rank 0/128} MD step = 330000 step time: 00:00:00.375009 Performance: 32.722 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:39:37,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 142.25 8793.6 15591 -6797 -6797 0.00030478 0.00045717 0.00072385 53312 2024-05-09 18:40:07,598 INFO [main.py:798]
{rank 0/128} MD step = 330100 step time: 00:00:00.273091 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:40:21,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 142.02 8753.5 15566 -6812.1 -6812.1 0.00045717 0.00034288 0.00045717 53313 2024-05-09 18:40:58,509 INFO [main.py:798]
{rank 0/128} MD step = 330200 step time: 00:00:00.349531 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:41:14,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 140.89 8631.7 15442 -6810.3 -6810.3 0.00036193 0.00043812 0.00026668 53330 2024-05-09 18:41:51,837 INFO [main.py:798]
{rank 0/128} MD step = 330300 step time: 00:00:00.377094 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:42:04,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 140.52 8555.2 15401 -6846.3 -6846.3 0.00036193 0.00045717 0.00032383 53319 2024-05-09 18:42:36,800 INFO [main.py:798]
{rank 0/128} MD step = 330400 step time: 00:00:00.324788 Performance: 32.725 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:42:49,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 139.66 8481.4 15307 -6825.5 -6825.5 0.00053336 0.00043812 0.00045241 53325 2024-05-09 18:43:22,377 INFO [main.py:798]
{rank 0/128} MD step = 330500 step time: 00:00:00.310517 Performance: 32.727 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:43:34,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 139.52 8428.8 15291 -6862.4 -6862.4 0.00041907 0.00018572 0.00053336 53375 2024-05-09 18:44:07,062 INFO [main.py:798]
{rank 0/128} MD step = 330600 step time: 00:00:00.328298 Performance: 32.728 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:44:22,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 136.18 8030.5 14926 -6895.5 -6895.5 0.00040002 0.00038097 0.00047622 53395 2024-05-09 18:44:53,995 INFO [main.py:798]
{rank 0/128} MD step = 330700 step time: 00:00:00.276365 Performance: 32.729 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:45:07,043 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 140.43 8564 15391 -6827.1 -6827.1 0.00049527 0.0003905 0.00049527 53405 2024-05-09 18:45:40,747 INFO [main.py:798]
{rank 0/128} MD step = 330800 step time: 00:00:00.320579 Performance: 32.730 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:45:52,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 137.71 8262.4 15094 -6831.1 -6831.1 0.00034764 0.00053336 0.00041907 53413 2024-05-09 18:46:25,453 INFO [main.py:798]
{rank 0/128} MD step = 330900 step time: 00:00:00.388906 Performance: 32.732 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:46:39,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 140.83 8584.8 15435 -6850.4 -6850.4 0.00032383 0.00036193 0.00015239 53430 2024-05-09 18:47:14,652 INFO [main.py:798]
{rank 0/128} MD step = 331000 step time: 00:00:00.350949 Performance: 32.733 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:47:26,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 141.46 8635 15504 -6869.5 -6869.5 0.00053336 0.00047622 0.00047622 53446 2024-05-09 18:47:58,070 INFO [main.py:798]
{rank 0/128} MD step = 331100 step time: 00:00:00.337885 Performance: 32.734 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:48:12,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 139.65 8459.9 15306 -6846.2 -6846.2 0.00045717 0.00047622 0.00034288 53452 2024-05-09 18:48:46,323 INFO [main.py:798]
{rank 0/128} MD step = 331200 step time: 00:00:00.330329 Performance: 32.735 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:49:00,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 137.79 8199.7 15102 -6902 -6902 0.00060956 0.00028573 0.00055241 53476 2024-05-09 18:49:33,866 INFO [main.py:798]
{rank 0/128} MD step = 331300 step time: 00:00:00.345366 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-09 18:49:46,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 140.84 8566.2 15437 -6870.5 -6870.5 0.00030478 0.00032383 0.00041907 53485 2024-05-09 18:50:19,140 INFO [main.py:798]
{rank 0/128} MD step = 331400 step time: 00:00:00.315672 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:50:30,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 135.32 7953.2 14831 -6877.6 -6877.6 -3.8097e-05 0.00043812 0.00043812 53494 2024-05-09 18:51:01,575 INFO [main.py:798]
{rank 0/128} MD step = 331500 step time: 00:00:00.351362 Performance: 32.739 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:51:16,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 138.97 8375 15231 -6855.9 -6855.9 0.00026668 0.0003524 0.00041907 53516 2024-05-09 18:51:48,671 INFO [main.py:798]
{rank 0/128} MD step = 331600 step time: 00:00:00.329216 Performance: 32.741 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:52:13,649 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 140.65 8569.9 15415 -6845 -6845 0.00049527 0.00024763 0.00036193 53516 2024-05-09 18:52:42,617 INFO [main.py:798]
{rank 0/128} MD step = 331700 step time: 00:00:00.320137 Performance: 32.740 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:53:04,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 139.6 8457.1 15300 -6843 -6843 0.00049527 0.00049527 0.00044764 53523 2024-05-09 18:53:33,516 INFO [main.py:798]
{rank 0/128} MD step = 331800 step time: 00:00:00.286010 Performance: 32.741 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:53:47,496 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 139.83 8452.4 15325 -6872.7 -6872.7 0.00038097 0.00041907 0.00059051 53564 2024-05-09 18:54:18,918 INFO [main.py:798]
{rank 0/128} MD step = 331900 step time: 00:00:00.275712 Performance: 32.742 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:54:34,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 140.12 8533.7 15357 -6823.5 -6823.5 0.00038097 0.00019049 0.00040002 53583 2024-05-09 18:55:08,575 INFO [main.py:798]
{rank 0/128} MD step = 332000 step time: 00:00:00.305951 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:55:21,591 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 139.99 8503.9 15343 -6839.5 -6839.5 0.00051908 0.00045717 0.00043336 53598 2024-05-09 18:55:56,315 INFO [main.py:798]
{rank 0/128} MD step = 332100 step time: 00:00:00.324989 Performance: 32.744 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:56:07,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 139.6 8436.5 15300 -6863.8 -6863.8 0.00032383 0.00038097 0.00041907 53628 2024-05-09 18:56:38,338 INFO [main.py:798]
{rank 0/128} MD step = 332200 step time: 00:00:00.295946 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:56:50,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 140.48 8609.8 15397 -6787.4 -6787.4 0.00047622 0.0003143 0.00041907 53641 2024-05-09 18:57:24,173 INFO [main.py:798]
{rank 0/128} MD step = 332300 step time: 00:00:00.283540 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:57:37,805 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 140.68 8594 15418 -6824.3 -6824.3 0.00047622 0.00060956 0.00051431 53644 2024-05-09 18:58:14,943 INFO [main.py:798]
{rank 0/128} MD step = 332400 step time: 00:00:00.361180 Performance: 32.747 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:58:28,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 139.06 8490.5 15241 -6750.2 -6750.2 0.0003905 0.00016191 0.00060956 53678 2024-05-09 18:59:02,440 INFO [main.py:798]
{rank 0/128} MD step = 332500 step time: 00:00:00.320803 Performance: 32.748 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 18:59:14,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 139.32 8514.3 15270 -6755.6 -6755.6 8.5719e-05 0.00011429 0.00049527 53684 2024-05-09 18:59:52,680 INFO [main.py:798]
{rank 0/128} MD step = 332600 step time: 00:00:00.406631 Performance: 32.749 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 19:00:05,698 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 140.13 8474.7 15358 -6883.4 -6883.4 0.00030478 0.00047622 0.00041907 53674 2024-05-09 19:00:37,715 INFO [main.py:798]
{rank 0/128} MD step = 332700 step time: 00:00:00.360685 Performance: 32.750 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 19:00:51,267 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 140.66 8537 15417 -6880 -6880 0.00045717 0.00030478 0.00053336 53701 2024-05-09 19:01:26,912 INFO [main.py:798]
{rank 0/128} MD step = 332800 step time: 00:00:00.363465 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 19:01:40,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 141.69 8654.6 15529 -6874.2 -6874.2 0.00041907 0.00048574 0.00059051 53707 2024-05-09 19:02:16,238 INFO [main.py:798]
{rank 0/128} MD step = 332900 step time: 00:00:00.343884 Performance: 32.751 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 19:02:29,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 138.44 8322.1 15173 -6851.2 -6851.2 0.0003524 0.00045717 0.00034288 53744 2024-05-09 19:02:59,845 INFO [main.py:798]
{rank 0/128} MD step = 333000 step time: 00:00:00.332226 Performance: 32.753 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-09 19:03:12,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 138.98 8378.9 15233 -6854 -6854 0.00045717 0.00044764 0.00049527 53763 2024-05-09 19:03:42,681 INFO [main.py:798]
{rank 0/128} MD step = 333100 step time: 00:00:00.268598 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:03:59,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 140.86 8560.3 15439 -6878.5 -6878.5 0.00041907 8.5719e-05 0.00038097 53773 2024-05-09 19:04:36,677 INFO [main.py:798]
{rank 0/128} MD step = 333200 step time: 00:00:00.339020 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:04:46,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 138.63 8365.3 15194 -6828.6 -6828.6 0.00022858 0.00038097 0.00045717 53801 2024-05-09 19:05:25,813 INFO [main.py:798]
{rank 0/128} MD step = 333300 step time: 00:00:00.350301 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:05:46,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 140.24 8534.2 15371 -6836.6 -6836.6 0.00026668 0.00045717 0.00041907 53799 2024-05-09 19:06:23,511 INFO [main.py:798]
{rank 0/128} MD step = 333400 step time: 00:00:00.292614 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:06:37,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 138.8 8398.9 15213 -6813.9 -6813.9 0.00045717 0.00036193 0.00057146 53820 2024-05-09 19:07:15,175 INFO [main.py:798]
{rank 0/128} MD step = 333500 step time: 00:00:00.301951 Performance: 32.755 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:07:31,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 140.6 8649.4 15410 -6761 -6761 0.00034288 0.00030478 0.00038097 53835 2024-05-09 19:08:01,488 INFO [main.py:798]
{rank 0/128} MD step = 333600 step time: 00:00:00.292630 Performance: 32.756 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:08:17,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 140.65 8587.9 15416 -6827.7 -6827.7 0.00060956 0.00019049 0.00037145 53841 2024-05-09 19:08:50,254 INFO [main.py:798]
{rank 0/128} MD step = 333700 step time: 00:00:00.273736 Performance: 32.757 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:09:03,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 138.99 8344.1 15233 -6889.1 -6889.1 0.00034288 0.00057146 0.00034288 53840 2024-05-09 19:09:37,593 INFO [main.py:798]
{rank 0/128} MD step = 333800 step time: 00:00:00.306134 Performance: 32.758 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:09:50,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 138.68 8301.9 15200 -6897.8 -6897.8 0.00036193 0.00041907 0.00026668 53853 2024-05-09 19:10:27,182 INFO [main.py:798]
{rank 0/128} MD step = 333900 step time: 00:00:00.393555 Performance: 32.758 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:10:41,253 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 140.37 8496.8 15385 -6888 -6888 0.00032383 0.00022858 0.00045717 53883 2024-05-09 19:11:14,378 INFO [main.py:798]
{rank 0/128} MD step = 334000 step time: 00:00:00.360897 Performance: 32.759 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:11:28,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 140.81 8570.7 15433 -6862.3 -6862.3 0.00049527 0.00038097 0.00038097 53881 2024-05-09 19:12:01,105 INFO [main.py:798]
{rank 0/128} MD step = 334100 step time: 00:00:00.348671 Performance: 32.760 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:12:15,149 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 139.71 8505.7 15313 -6806.9 -6806.9 0.00034288 0.00045717 0.00049527 53904 2024-05-09 19:12:48,428 INFO [main.py:798]
{rank 0/128} MD step = 334200 step time: 00:00:00.366697 Performance: 32.761 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:13:03,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 140.79 8640.2 15430 -6790.2 -6790.2 0.00045717 0.00034288 0.00038097 53949 2024-05-09 19:13:34,928 INFO [main.py:798]
{rank 0/128} MD step = 334300 step time: 00:00:00.325375 Performance: 32.763 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:13:48,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 142.89 8831.9 15661 -6829.3 -6829.3 0.00041907 0.00043812 0.00038097 53957 2024-05-09 19:14:23,777 INFO [main.py:798]
{rank 0/128} MD step = 334400 step time: 00:00:00.337440 Performance: 32.763 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-09 19:14:35,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 141.92 8706.2 15554 -6848 -6848 0.00032383 0.0003524 0.0005667 53969 2024-05-09 19:15:08,484 INFO [main.py:798]
{rank 0/128} MD step = 334500 step time: 00:00:00.323301 Performance: 32.765 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:15:24,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 139.22 8411.9 15259 -6846.9 -6846.9 0.00041907 0.00022858 0.00053336 54004 2024-05-09 19:15:58,919 INFO [main.py:798]
{rank 0/128} MD step = 334600 step time: 00:00:00.408127 Performance: 32.765 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:16:11,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 138.28 8320.6 15156 -6835 -6835 0.00045717 0.00038097 0.00047622 54012 2024-05-09 19:16:45,080 INFO [main.py:798]
{rank 0/128} MD step = 334700 step time: 00:00:00.398137 Performance: 32.766 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:16:57,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 139.17 8442.3 15253 -6810.9 -6810.9 0.00022858 0.00045717 0.00051431 54056 2024-05-09 19:17:33,025 INFO [main.py:798]
{rank 0/128} MD step = 334800 step time: 00:00:01.827272 Performance: 32.767 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:17:44,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 140.36 8489.6 15384 -6894.5 -6894.5 0.00022858 0.00038097 0.00045717 54072 2024-05-09 19:18:21,472 INFO [main.py:798]
{rank 0/128} MD step = 334900 step time: 00:00:00.342190 Performance: 32.768 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:18:32,987 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 140.69 8517.2 15419 -6902.2 -6902.2 0.00026668 0.00038097 0.00047622 54075 2024-05-09 19:19:05,919 INFO [main.py:798]
{rank 0/128} MD step = 335000 step time: 00:00:00.360229 Performance: 32.770 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:19:18,199 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 137.72 8250.7 15094 -6843.4 -6843.4 0.00028573 0.00043812 0.00038097 54105 2024-05-09 19:19:49,413 INFO [main.py:798]
{rank 0/128} MD step = 335100 step time: 00:00:00.291163 Performance: 32.771 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-09 19:20:01,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 138.5 8325.8 15179 -6853.6 -6853.6 0.00030478 0.00051431 0.00049527 54121 2024-05-09 19:20:35,099 INFO [main.py:798]
{rank 0/128} MD step = 335200 step time: 00:00:00.276553 Performance: 32.773 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:20:48,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 141.16 8535.8 15471 -6935.1 -6935.1 0.00040717 0.00028573 0.00049527 54131 2024-05-09 19:21:22,783 INFO [main.py:798]
{rank 0/128} MD step = 335300 step time: 00:00:00.303097 Performance: 32.774 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:21:39,090 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 139.58 8498.5 15299 -6800.1 -6800.1 0.00040002 0.00022858 0.00064766 54161 2024-05-09 19:22:14,641 INFO [main.py:798]
{rank 0/128} MD step = 335400 step time: 00:00:00.315105 Performance: 32.774 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:22:26,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 139.29 8395.3 15266 -6871.1 -6871.1 0.00038097 0.00045717 0.00040002 54157 2024-05-09 19:23:02,062 INFO [main.py:798]
{rank 0/128} MD step = 335500 step time: 00:00:00.323758 Performance: 32.775 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:23:23,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 139.74 8394.8 15316 -6921.4 -6921.4 0.00043812 0.00041907 0.00048574 54193 2024-05-09 19:23:56,674 INFO [main.py:798]
{rank 0/128} MD step = 335600 step time: 00:00:00.335055 Performance: 32.774 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:24:08,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 140.39 8542.1 15387 -6844.8 -6844.8 0.00036193 0.00038097 0.00040002 54215 2024-05-09 19:24:44,385 INFO [main.py:798]
{rank 0/128} MD step = 335700 step time: 00:00:00.313823 Performance: 32.775 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:24:57,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 140.44 8542.9 15393 -6849.9 -6849.9 0.00029525 0.00036193 0.00053336 54229 2024-05-09 19:25:29,146 INFO [main.py:798]
{rank 0/128} MD step = 335800 step time: 00:00:00.300224 Performance: 32.777 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:25:41,549 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 138.64 8319.4 15195 -6875.6 -6875.6 0.00053336 0.00038097 0.00041907 54239 2024-05-09 19:26:17,377 INFO [main.py:798]
{rank 0/128} MD step = 335900 step time: 00:00:00.316786 Performance: 32.778 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:26:30,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 140.88 8610.9 15440 -6829.5 -6829.5 0.00034288 0.00053336 0.00041907 54268 2024-05-09 19:27:05,163 INFO [main.py:798]
{rank 0/128} MD step = 336000 step time: 00:00:00.422161 Performance: 32.779 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:27:17,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 141.15 8651.2 15471 -6819.5 -6819.5 0.00045717 0.00036193 0.00041907 54311 2024-05-09 19:27:53,807 INFO [main.py:798]
{rank 0/128} MD step = 336100 step time: 00:00:00.314656 Performance: 32.779 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:28:07,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 139.26 8372.6 15263 -6890.6 -6890.6 0.00030478 0.00043812 0.00038097 54326 2024-05-09 19:28:40,787 INFO [main.py:798]
{rank 0/128} MD step = 336200 step time: 00:00:00.322001 Performance: 32.780 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:28:56,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 141 8636.3 15454 -6817.9 -6817.9 0.00049527 0.00026668 0.00059051 54346 2024-05-09 19:29:28,045 INFO [main.py:798]
{rank 0/128} MD step = 336300 step time: 00:00:00.305107 Performance: 32.781 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:29:41,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 140.03 8482.8 15348 -6864.8 -6864.8 0.00036193 0.00045717 0.00060956 54363 2024-05-09 19:30:13,352 INFO [main.py:798]
{rank 0/128} MD step = 336400 step time: 00:00:00.303118 Performance: 32.783 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:30:26,397 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 140.45 8623.6 15394 -6770.2 -6770.2 0.00026668 0.00036193 0.00064766 54382 2024-05-09 19:31:00,915 INFO [main.py:798]
{rank 0/128} MD step = 336500 step time: 00:00:00.292531 Performance: 32.784 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:31:32,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 138.25 8290.6 15153 -6862.1 -6862.1 0.00033335 0.00045717 0.00049527 54398 2024-05-09 19:32:05,257 INFO [main.py:798]
{rank 0/128} MD step = 336600 step time: 00:00:00.373283 Performance: 32.782 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:32:20,556 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 140.95 8627.5 15449 -6821.4 -6821.4 0.0003905 0.00038097 0.00057146 54410 2024-05-09 19:32:56,786 INFO [main.py:798]
{rank 0/128} MD step = 336700 step time: 00:00:00.339544 Performance: 32.782 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:33:14,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 138.19 8406.1 15146 -6739.7 -6739.7 0.00036193 0.00030478 0.00051431 54434 2024-05-09 19:33:44,535 INFO [main.py:798]
{rank 0/128} MD step = 336800 step time: 00:00:00.378080 Performance: 32.783 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:33:59,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 137.91 8305.9 15115 -6809.4 -6809.4 0.00041907 0.00032383 0.00053336 54464 2024-05-09 19:34:32,017 INFO [main.py:798]
{rank 0/128} MD step = 336900 step time: 00:00:00.393321 Performance: 32.784 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:34:45,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 141.94 8666.5 15556 -6889.8 -6889.8 0.00020954 0.00040955 0.00045717 54456 2024-05-09 19:35:16,430 INFO [main.py:798]
{rank 0/128} MD step = 337000 step time: 00:00:00.326648 Performance: 32.785 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:35:30,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 140.21 8471.4 15368 -6896.2 -6896.2 0.00053336 0.00036193 0.00036193 54468 2024-05-09 19:36:05,367 INFO [main.py:798]
{rank 0/128} MD step = 337100 step time: 00:00:00.321447 Performance: 32.786 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:36:17,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 140.43 8597.4 15391 -6793.7 -6793.7 0.00038097 0.00051431 0.00038097 54501 2024-05-09 19:36:46,645 INFO [main.py:798]
{rank 0/128} MD step = 337200 step time: 00:00:00.318479 Performance: 32.788 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:37:02,675 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 140.38 8592 15385 -6793.3 -6793.3 0.00022858 0.00034288 0.00053336 54501 2024-05-09 19:37:41,994 INFO [main.py:798]
{rank 0/128} MD step = 337300 step time: 00:00:00.300599 Performance: 32.788 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:37:53,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 141.58 8710.2 15517 -6806.6 -6806.6 0.00014287 0.00041907 0.00045717 54521 2024-05-09 19:38:30,019 INFO [main.py:798]
{rank 0/128} MD step = 337400 step time: 00:00:00.317045 Performance: 32.788 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-09 19:38:42,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 140.5 8522.6 15399 -6876.5 -6876.5 0.00021906 0.00028573 0.00050479 54520 2024-05-09 19:39:16,168 INFO [main.py:798]
{rank 0/128} MD step = 337500 step time: 00:00:00.351976 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:39:35,689 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 140.7 8584.7 15421 -6836.4 -6836.4 0.00020954 0.00056194 0.0003143 54537 2024-05-09 19:40:09,162 INFO [main.py:798]
{rank 0/128} MD step = 337600 step time: 00:00:00.297992 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:40:25,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 139.89 8506.2 15333 -6826.3 -6826.3 0.00032383 0.00026668 0.0005286 54570 2024-05-09 19:40:59,648 INFO [main.py:798]
{rank 0/128} MD step = 337700 step time: 00:00:00.295506 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:41:19,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 139.18 8442.7 15254 -6811.3 -6811.3 0.00045717 0.00041907 0.00052384 54563 2024-05-09 19:41:49,944 INFO [main.py:798]
{rank 0/128} MD step = 337800 step time: 00:00:00.261007 Performance: 32.790 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:42:05,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 139.5 8417.9 15289 -6871.5 -6871.5 0.00048574 0.00038097 0.00045717 54581 2024-05-09 19:42:39,330 INFO [main.py:798]
{rank 0/128} MD step = 337900 step time: 00:00:00.359909 Performance: 32.791 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:42:52,774 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 141.54 8650.3 15513 -6863 -6863 0.00049527 0.00038097 0.00049527 54579 2024-05-09 19:43:25,620 INFO [main.py:798]
{rank 0/128} MD step = 338000 step time: 00:00:00.339620 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:43:39,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 140.94 8585.8 15447 -6861.1 -6861.1 0.00053336 0.00030478 0.00034764 54598 2024-05-09 19:44:11,684 INFO [main.py:798]
{rank 0/128} MD step = 338100 step time: 00:00:00.314125 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:44:26,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 140.14 8505 15359 -6854.3 -6854.3 0.00032383 0.00022858 0.00055241 54636 2024-05-09 19:45:00,631 INFO [main.py:798]
{rank 0/128} MD step = 338200 step time: 00:00:00.369461 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:45:26,779 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 138.39 8286.7 15168 -6881.4 -6881.4 0.00060956 0.00028573 0.00055241 54617 2024-05-09 19:45:58,414 INFO [main.py:798]
{rank 0/128} MD step = 338300 step time: 00:00:00.296905 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:46:21,006 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 141.15 8583.9 15470 -6886.1 -6886.1 0.00026668 0.00046669 0.00054289 54652 2024-05-09 19:46:54,141 INFO [main.py:798]
{rank 0/128} MD step = 338400 step time: 00:00:00.276382 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:47:10,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 139.82 8444.6 15325 -6880.2 -6880.2 0.00041907 0.00013334 0.00049527 54685 2024-05-09 19:47:41,860 INFO [main.py:798]
{rank 0/128} MD step = 338500 step time: 00:00:00.280870 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:47:56,180 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 140.81 8570.1 15433 -6863.1 -6863.1 0.00022858 0.00030478 0.00038097 54666 2024-05-09 19:48:36,653 INFO [main.py:798]
{rank 0/128} MD step = 338600 step time: 00:00:00.347597 Performance: 32.793 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:48:50,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 141.4 8715.5 15498 -6782.3 -6782.3 0.00045717 0.00030478 0.00045717 54693 2024-05-09 19:49:25,525 INFO [main.py:798]
{rank 0/128} MD step = 338700 step time: 00:00:00.347384 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:49:40,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 139.76 8504.2 15318 -6814.2 -6814.2 0.00030478 0.00036193 0.00053336 54716 2024-05-09 19:50:14,812 INFO [main.py:798]
{rank 0/128} MD step = 338800 step time: 00:00:00.384950 Performance: 32.794 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:50:28,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 140.19 8591 15365 -6774.2 -6774.2 0.00020954 0.00057146 0.00057146 54763 2024-05-09 19:51:04,309 INFO [main.py:798]
{rank 0/128} MD step = 338900 step time: 00:00:00.370525 Performance: 32.795 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:51:18,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 139.12 8401.8 15248 -6846.3 -6846.3 0.00034288 0.00036193 0.00036193 54760 2024-05-09 19:51:53,498 INFO [main.py:798]
{rank 0/128} MD step = 339000 step time: 00:00:00.360498 Performance: 32.796 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:52:08,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 140.67 8569.2 15418 -6848.4 -6848.4 0.00034288 0.00028573 0.00049527 54772 2024-05-09 19:52:39,274 INFO [main.py:798]
{rank 0/128} MD step = 339100 step time: 00:00:00.333558 Performance: 32.797 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:52:51,628 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 140.6 8575.2 15410 -6834.9 -6834.9 0.00043812 0.00051431 0.00045717 54804 2024-05-09 19:53:22,408 INFO [main.py:798]
{rank 0/128} MD step = 339200 step time: 00:00:00.329749 Performance: 32.799 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:53:41,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 140.47 8548.6 15396 -6846.9 -6846.9 0.00045717 0.00041907 0.00053336 54823 2024-05-09 19:54:14,917 INFO [main.py:798]
{rank 0/128} MD step = 339300 step time: 00:00:00.357634 Performance: 32.799 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:54:30,146 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 137.18 8124.7 15035 -6910.7 -6910.7 0.00024763 0.00034288 0.00049527 54841 2024-05-09 19:55:00,729 INFO [main.py:798]
{rank 0/128} MD step = 339400 step time: 00:00:00.355840 Performance: 32.800 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:55:14,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 139.92 8444.3 15335 -6890.8 -6890.8 0.00030478 0.00034288 0.00049527 54866 2024-05-09 19:55:47,427 INFO [main.py:798]
{rank 0/128} MD step = 339500 step time: 00:00:00.406902 Performance: 32.801 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:56:00,728 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 139.7 8538 15311 -6773.5 -6773.5 0.00055241 0.00030478 0.00045717 54885 2024-05-09 19:56:30,410 INFO [main.py:798]
{rank 0/128} MD step = 339600 step time: 00:00:00.340315 Performance: 32.803 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:56:47,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 139.29 8420.9 15267 -6845.8 -6845.8 0.00030478 0.00051431 0.00050003 54887 2024-05-09 19:57:18,829 INFO [main.py:798]
{rank 0/128} MD step = 339700 step time: 00:00:00.351572 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:57:31,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 141.59 8733.4 15519 -6785.1 -6785.1 0.00053336 0.00041907 0.00065718 54899 2024-05-09 19:58:04,972 INFO [main.py:798]
{rank 0/128} MD step = 339800 step time: 00:00:00.266522 Performance: 32.805 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:58:20,975 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 143.42 8886.9 15719 -6832.6 -6832.6 0.00022858 0.00041907 0.00036193 54925 2024-05-09 19:59:12,899 INFO [main.py:798]
{rank 0/128} MD step = 339900 step time: 00:00:00.371415 Performance: 32.802 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 19:59:24,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 142.73 8834.4 15643 -6809 -6809 0.00047622 0.00048098 0.00058099 54930 2024-05-09 20:00:01,354 INFO [main.py:798]
{rank 0/128} MD step = 340000 step time: 00:00:00.380970 Performance: 32.803 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 20:00:13,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 139.87 8572.1 15330 -6757.9 -6757.9 0.00026668 0.00050479 0.00047622 54963 2024-05-09 20:00:46,275 INFO [main.py:798]
{rank 0/128} MD step = 340100 step time: 00:00:00.372595 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 20:01:02,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 138.47 8264.7 15176 -6911.4 -6911.4 0.00049527 0.00057146 0.00049527 54961 2024-05-09 20:01:39,425 INFO [main.py:798]
{rank 0/128} MD step = 340200 step time: 00:00:00.385531 Performance: 32.804 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 20:01:52,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 142.75 8835.2 15646 -6810.9 -6810.9 0.00022858 0.00049527 0.00040002 54971 2024-05-09 20:02:24,751 INFO [main.py:798]
{rank 0/128} MD step = 340300 step time: 00:00:00.346870 Performance: 32.806 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-09 20:02:39,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 140.29 8439.4 15376 -6936.8 -6936.8 0.00057146 0.00041907 0.00034288 54963 2024-05-09 20:03:12,347 INFO [main.py:798]
{rank 0/128} MD step = 340400 step time: 00:00:00.331447 Performance: 32.806 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-09 20:03:27,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 139.39 8486.5 15277 -6790.8 -6790.8 0.00045717 0.00047622 0.00064766 55007 2024-05-09 20:03:57,527 INFO [main.py:798]
{rank 0/128} MD step = 340500 step time: 00:00:00.278178 Performance: 32.808 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-09 20:04:10,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 140.64 8601.6 15414 -6812.8 -6812.8 0.00036193 0.00053336 0.00055241 55026 2024-05-09 20:04:48,139 INFO [main.py:798]
{rank 0/128} MD step = 340600 step time: 00:00:00.293171 Performance: 32.808 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-09 20:05:02,252 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 138.72 8368.6 15204 -6835.7 -6835.7 0.00045717 0.00040002 0.00060003 55068 2024-05-09 20:05:34,334 INFO [main.py:798]
{rank 0/128} MD step = 340700 step time: 00:00:00.269466 Performance: 32.809 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:05:52,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 139.58 8452.8 15298 -6844.8 -6844.8 0.00045717 0.00038097 0.00060956 55053 2024-05-09 20:06:26,283 INFO [main.py:798]
{rank 0/128} MD step = 340800 step time: 00:00:00.302795 Performance: 32.809 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:06:49,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 140.63 8622.8 15413 -6790.5 -6790.5 3.8097e-05 0.00049527 0.00057146 55052 2024-05-09 20:07:22,139 INFO [main.py:798]
{rank 0/128} MD step = 340900 step time: 00:00:00.290991 Performance: 32.809 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-09 20:07:37,811 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 141.88 8729.9 15551 -6820.7 -6820.7 0.00036193 0.00050479 0.00057146 55091 2024-05-09 20:08:10,802 INFO [main.py:798]
{rank 0/128} MD step = 341000 step time: 00:00:00.306964 Performance: 32.810 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:08:24,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 139.52 8382.8 15292 -6909 -6909 0.00045717 0.00060956 0.00055241 55104 2024-05-09 20:08:58,367 INFO [main.py:798]
{rank 0/128} MD step = 341100 step time: 00:00:00.283312 Performance: 32.811 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:09:18,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 137 8108.6 15016 -6906.9 -6906.9 0.00038097 0.00053336 0.00051431 55109 2024-05-09 20:09:53,767 INFO [main.py:798]
{rank 0/128} MD step = 341200 step time: 00:00:00.322436 Performance: 32.810 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:10:05,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 141.22 8581.8 15478 -6895.9 -6895.9 0.00034288 0.00034288 0.00057146 55117 2024-05-09 20:10:41,297 INFO [main.py:798]
{rank 0/128} MD step = 341300 step time: 00:00:00.352496 Performance: 32.811 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:10:56,195 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 140.28 8415.6 15374 -6958.8 -6958.8 0.00032383 0.00030478 0.00030478 55125 2024-05-09 20:11:33,646 INFO [main.py:798]
{rank 0/128} MD step = 341400 step time: 00:00:04.790189 Performance: 32.811 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:11:46,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 138.6 8412.1 15191 -6779.1 -6779.1 0.00049527 0.00037145 0.00053336 55146 2024-05-09 20:12:19,932 INFO [main.py:798]
{rank 0/128} MD step = 341500 step time: 00:00:00.344481 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:12:31,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 138.27 8359 15155 -6795.7 -6795.7 0.00028573 0.00045717 0.00057146 55176 2024-05-09 20:13:06,750 INFO [main.py:798]
{rank 0/128} MD step = 341600 step time: 00:00:00.373514 Performance: 32.813 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:13:21,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 139 8406.9 15234 -6827.2 -6827.2 0.00053336 0.00040002 0.00045717 55194 2024-05-09 20:13:51,283 INFO [main.py:798]
{rank 0/128} MD step = 341700 step time: 00:00:00.340167 Performance: 32.815 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:14:04,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 139.81 8529.7 15323 -6793.6 -6793.6 0.00048574 0.00023335 0.00043812 55204 2024-05-09 20:14:35,823 INFO [main.py:798]
{rank 0/128} MD step = 341800 step time: 00:00:00.321738 Performance: 32.816 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:14:48,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 139.81 8452.7 15323 -6870.5 -6870.5 0.00037145 0.00046669 0.00057146 55188 2024-05-09 20:15:22,169 INFO [main.py:798]
{rank 0/128} MD step = 341900 step time: 00:00:00.323788 Performance: 32.817 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:15:35,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 139.55 8506.3 15295 -6789 -6789 0.00047622 0.00045717 0.00051431 55223 2024-05-09 20:16:09,275 INFO [main.py:798]
{rank 0/128} MD step = 342000 step time: 00:00:00.320787 Performance: 32.818 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:16:23,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 141.63 8623.7 15523 -6899 -6899 0.00055241 0.00040002 0.00083814 55223 2024-05-09 20:16:53,976 INFO [main.py:798]
{rank 0/128} MD step = 342100 step time: 00:00:00.287232 Performance: 32.820 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:17:11,849 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 138.7 8336.3 15202 -6865.7 -6865.7 0.00026668 0.00036193 0.00038097 55248 2024-05-09 20:17:43,092 INFO [main.py:798]
{rank 0/128} MD step = 342200 step time: 00:00:00.302406 Performance: 32.821 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:17:55,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 141.14 8678.3 15469 -6791.2 -6791.2 0.00049527 0.00049527 0.00036193 55252 2024-05-09 20:18:29,571 INFO [main.py:798]
{rank 0/128} MD step = 342300 step time: 00:00:00.312688 Performance: 32.822 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:18:44,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 140.89 8697.3 15442 -6744.4 -6744.4 0.00030478 0.00045717 0.00045717 55276 2024-05-09 20:19:20,429 INFO [main.py:798]
{rank 0/128} MD step = 342400 step time: 00:00:00.352026 Performance: 32.822 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:19:34,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 141.27 8666 15483 -6817.4 -6817.4 0.00026668 0.00038097 0.00055241 55273 2024-05-09 20:20:09,010 INFO [main.py:798]
{rank 0/128} MD step = 342500 step time: 00:00:00.369585 Performance: 32.823 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-09 20:20:22,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 140.78 8628.7 15429 -6800.4 -6800.4 0.00041907 0.00022858 0.00051908 55277 2024-05-09 20:20:55,448 INFO [main.py:798]
{rank 0/128} MD step = 342600 step time: 00:00:00.338750 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:21:07,971 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 136.44 8215 14954 -6738.5 -6738.5 0.00038097 0.00013334 0.00038097 55339 2024-05-09 20:21:43,221 INFO [main.py:798]
{rank 0/128} MD step = 342700 step time: 00:00:00.348482 Performance: 32.825 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:21:58,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 139.53 8416.5 15292 -6875.9 -6875.9 0.00030478 0.00038097 0.00045717 55309 2024-05-09 20:22:29,358 INFO [main.py:798]
{rank 0/128} MD step = 342800 step time: 00:00:00.287139 Performance: 32.826 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:22:39,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 138.95 8411 15229 -6818.1 -6818.1 0.00040002 0.00020001 0.00060956 55335 2024-05-09 20:23:13,227 INFO [main.py:798]
{rank 0/128} MD step = 342900 step time: 00:00:00.329566 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:23:30,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 140.03 8538.3 15347 -6808.9 -6808.9 0.00024763 0.00040002 0.00041907 55365 2024-05-09 20:24:03,296 INFO [main.py:798]
{rank 0/128} MD step = 343000 step time: 00:00:00.329935 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:24:19,298 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 139.08 8343.4 15243 -6899.8 -6899.8 0.00026668 0.00041907 0.00047622 55382 2024-05-09 20:24:51,286 INFO [main.py:798]
{rank 0/128} MD step = 343100 step time: 00:00:00.328290 Performance: 32.829 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:25:04,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 140.34 8448.7 15381 -6932.7 -6932.7 0.00030002 0.00017144 0.00038097 55392 2024-05-09 20:25:42,438 INFO [main.py:798]
{rank 0/128} MD step = 343200 step time: 00:00:00.352538 Performance: 32.829 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:25:59,094 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 139.89 8445.8 15332 -6886 -6886 0.00045717 0.00043812 0.00064766 55406 2024-05-09 20:26:32,759 INFO [main.py:798]
{rank 0/128} MD step = 343300 step time: 00:00:00.317174 Performance: 32.830 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:26:51,150 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 139.24 8388.6 15261 -6872.1 -6872.1 0.00040002 0.00038097 0.00056194 55464 2024-05-09 20:27:21,385 INFO [main.py:798]
{rank 0/128} MD step = 343400 step time: 00:00:00.328880 Performance: 32.830 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:27:38,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 142.1 8710.5 15574 -6863.3 -6863.3 0.00037145 0.00015239 0.00060956 55456 2024-05-09 20:28:10,542 INFO [main.py:798]
{rank 0/128} MD step = 343500 step time: 00:00:00.271358 Performance: 32.831 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:28:22,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 141.24 8596.8 15480 -6883.4 -6883.4 0.00040002 0.00037145 0.00032383 55496 2024-05-09 20:28:56,112 INFO [main.py:798]
{rank 0/128} MD step = 343600 step time: 00:00:00.313825 Performance: 32.832 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:29:10,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 139.91 8427.4 15334 -6906.6 -6906.6 0.00045717 0.00048574 0.00049527 55516 2024-05-09 20:29:47,489 INFO [main.py:798]
{rank 0/128} MD step = 343700 step time: 00:00:00.346785 Performance: 32.832 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:29:58,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 141.88 8758 15550 -6792.4 -6792.4 0.00041907 0.00028573 0.00041907 55523 2024-05-09 20:30:37,408 INFO [main.py:798]
{rank 0/128} MD step = 343800 step time: 00:00:00.334892 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:30:51,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 137.58 8098.9 15079 -6980.2 -6980.2 0.00026668 0.00040002 0.00054289 55546 2024-05-09 20:31:26,666 INFO [main.py:798]
{rank 0/128} MD step = 343900 step time: 00:00:00.333046 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:31:43,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 141.29 8576.1 15485 -6909.2 -6909.2 0.00038097 0.00020001 0.00023811 55571 2024-05-09 20:32:16,429 INFO [main.py:798]
{rank 0/128} MD step = 344000 step time: 00:00:00.330995 Performance: 32.834 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:32:30,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 139.79 8509.8 15321 -6811.2 -6811.2 0.00045717 0.00036193 0.00049527 55607 2024-05-09 20:33:00,252 INFO [main.py:798]
{rank 0/128} MD step = 344100 step time: 00:00:00.277834 Performance: 32.836 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:33:14,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 138.65 8381.8 15197 -6814.8 -6814.8 0.00046669 0.00022858 0.00025716 55616 2024-05-09 20:33:51,551 INFO [main.py:798]
{rank 0/128} MD step = 344200 step time: 00:00:00.348007 Performance: 32.836 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:34:09,957 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 141.09 8685.2 15464 -6778.8 -6778.8 0.00034288 0.0003905 0.00040002 55623 2024-05-09 20:34:42,951 INFO [main.py:798]
{rank 0/128} MD step = 344300 step time: 00:00:00.340024 Performance: 32.836 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:34:57,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 141.36 8690.6 15493 -6802.3 -6802.3 0.00022858 0.00030478 0.00045717 55615 2024-05-09 20:35:29,848 INFO [main.py:798]
{rank 0/128} MD step = 344400 step time: 00:00:00.346117 Performance: 32.837 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:35:41,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 138.61 8301.3 15192 -6890.5 -6890.5 0.00026668 0.00053336 0.00040002 55649 2024-05-09 20:36:18,931 INFO [main.py:798]
{rank 0/128} MD step = 344500 step time: 00:00:00.353891 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:36:31,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 140.74 8507.2 15426 -6918.4 -6918.4 0.00053336 0.00019049 0.00052384 55655 2024-05-09 20:37:06,829 INFO [main.py:798]
{rank 0/128} MD step = 344600 step time: 00:00:00.308110 Performance: 32.839 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:37:22,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 138.39 8252.3 15168 -6915.3 -6915.3 0.00030478 0.00041907 0.00044764 55682 2024-05-09 20:37:53,491 INFO [main.py:798]
{rank 0/128} MD step = 344700 step time: 00:00:00.343765 Performance: 32.840 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-09 20:38:08,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 141.27 8627.3 15484 -6856.6 -6856.6 0.00024763 0.00026668 0.00060956 55695 2024-05-09 20:38:40,760 INFO [main.py:798]
{rank 0/128} MD step = 344800 step time: 00:00:00.294067 Performance: 32.841 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:38:52,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 138.45 8329.7 15174 -6844.8 -6844.8 0.00049527 0.00047622 0.00038097 55713 2024-05-09 20:39:25,650 INFO [main.py:798]
{rank 0/128} MD step = 344900 step time: 00:00:00.322167 Performance: 32.842 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:39:36,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 140.54 8507.1 15404 -6896.4 -6896.4 0.00011429 0.00049527 0.00041907 55710 2024-05-09 20:40:10,210 INFO [main.py:798]
{rank 0/128} MD step = 345000 step time: 00:00:00.329260 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:40:22,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 139.93 8397.8 15336 -6938.6 -6938.6 0.00049527 0.00038097 0.00053336 55740 2024-05-09 20:40:55,317 INFO [main.py:798]
{rank 0/128} MD step = 345100 step time: 00:00:00.343175 Performance: 32.845 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:41:09,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 139.33 8364 15271 -6907.1 -6907.1 0.00052384 0.00030478 0.00045717 55734 2024-05-09 20:41:44,363 INFO [main.py:798]
{rank 0/128} MD step = 345200 step time: 00:00:00.319830 Performance: 32.846 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:42:01,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 141.54 8659.1 15513 -6853.5 -6853.5 0.00011429 0.00030478 0.00055241 55774 2024-05-09 20:42:34,925 INFO [main.py:798]
{rank 0/128} MD step = 345300 step time: 00:00:00.270494 Performance: 32.846 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:42:50,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 140.46 8521.4 15394 -6872.8 -6872.8 0.00041907 0.00043812 0.00049527 55800 2024-05-09 20:43:25,261 INFO [main.py:798]
{rank 0/128} MD step = 345400 step time: 00:00:00.299060 Performance: 32.846 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:43:37,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 140.47 8554.3 15396 -6841.6 -6841.6 0.00026668 0.00032383 0.00034288 55799 2024-05-09 20:44:09,310 INFO [main.py:798]
{rank 0/128} MD step = 345500 step time: 00:00:00.335368 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:44:25,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 140.84 8642.8 15437 -6793.7 -6793.7 0.00041907 0.00015239 0.00043812 55828 2024-05-09 20:44:59,446 INFO [main.py:798]
{rank 0/128} MD step = 345600 step time: 00:00:00.341717 Performance: 32.848 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:45:14,610 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 139.17 8426.5 15254 -6827.2 -6827.2 0.00032383 0.00040002 0.00036193 55831 2024-05-09 20:45:47,542 INFO [main.py:798]
{rank 0/128} MD step = 345700 step time: 00:00:00.337317 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:46:04,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 140.65 8678.4 15415 -6736.5 -6736.5 0.00047622 0.00036193 0.00030478 55867 2024-05-09 20:46:38,395 INFO [main.py:798]
{rank 0/128} MD step = 345800 step time: 00:00:00.323602 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:46:52,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 139.12 8457.8 15248 -6790.4 -6790.4 0.00049527 0.00032383 0.00041907 55872 2024-05-09 20:47:27,376 INFO [main.py:798]
{rank 0/128} MD step = 345900 step time: 00:00:00.336673 Performance: 32.850 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:47:43,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 140.35 8514.6 15383 -6868.4 -6868.4 0.00055241 0.00034288 0.00053336 55875 2024-05-09 20:48:16,666 INFO [main.py:798]
{rank 0/128} MD step = 346000 step time: 00:00:00.352854 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:48:38,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 140.09 8540 15354 -6813.5 -6813.5 0.00030478 0.00030478 0.0003905 55885 2024-05-09 20:49:07,760 INFO [main.py:798]
{rank 0/128} MD step = 346100 step time: 00:00:00.338360 Performance: 32.851 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:49:23,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 140.26 8578.2 15372 -6794 -6794 0.00036193 0.00038097 0.00062861 55911 2024-05-09 20:49:53,971 INFO [main.py:798]
{rank 0/128} MD step = 346200 step time: 00:00:00.276809 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:50:11,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 139.86 8501.3 15329 -6827.4 -6827.4 0.00045717 0.00053336 0.00032383 55950 2024-05-09 20:50:46,186 INFO [main.py:798]
{rank 0/128} MD step = 346300 step time: 00:00:00.290238 Performance: 32.852 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:50:58,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 139.68 8441.1 15310 -6868.5 -6868.5 0.00030478 0.00011429 0.00059051 55956 2024-05-09 20:51:32,514 INFO [main.py:798]
{rank 0/128} MD step = 346400 step time: 00:00:00.311648 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:51:44,933 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 139.3 8518.2 15267 -6748.9 -6748.9 0.00021906 0.00040955 0.00060956 55962 2024-05-09 20:52:21,945 INFO [main.py:798]
{rank 0/128} MD step = 346500 step time: 00:00:00.356776 Performance: 32.854 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-09 20:52:34,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 140.25 8527.1 15372 -6844.9 -6844.9 0.00030478 0.00043812 0.00045717 55994 2024-05-09 20:53:08,385 INFO [main.py:798]
{rank 0/128} MD step = 346600 step time: 00:00:00.368355 Performance: 32.855 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-09 20:53:21,570 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 140.8 8593.3 15432 -6838.8 -6838.8 0.00030478 0.00034288 0.00053336 55976 2024-05-09 20:53:55,335 INFO [main.py:798]
{rank 0/128} MD step = 346700 step time: 00:00:00.422680 Performance: 32.856 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-09 20:54:14,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 139.64 8481.7 15304 -6822.6 -6822.6 0.00038097 0.00022858 0.00060956 56017 2024-05-09 20:54:44,485 INFO [main.py:798]
{rank 0/128} MD step = 346800 step time: 00:00:00.331114 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-09 20:54:58,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 140.04 8515.3 15349 -6833.6 -6833.6 0.00050479 0.00036193 0.00055241 56030 2024-05-09 20:55:31,191 INFO [main.py:798]
{rank 0/128} MD step = 346900 step time: 00:00:00.350038 Performance: 32.858 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-09 20:55:49,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 141.35 8680.4 15493 -6812.3 -6812.3 0.00049527 0.00050479 0.00034288 56052 2024-05-09 20:56:21,938 INFO [main.py:798]
{rank 0/128} MD step = 347000 step time: 00:00:00.289569 Performance: 32.858 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 20:56:34,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 140.85 8561.3 15437 -6875.7 -6875.7 0.00041907 0.00054289 0.00038097 56049 2024-05-09 20:57:07,062 INFO [main.py:798]
{rank 0/128} MD step = 347100 step time: 00:00:00.328018 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 20:57:20,384 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 139.98 8496.9 15342 -6845.4 -6845.4 0.00032383 3.8097e-05 0.00049527 56086 2024-05-09 20:57:55,918 INFO [main.py:798]
{rank 0/128} MD step = 347200 step time: 00:00:00.348857 Performance: 32.860 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 20:58:10,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 139.13 8410.7 15249 -6838.5 -6838.5 0.00057146 0.00040002 0.00057146 56095 2024-05-09 20:58:42,839 INFO [main.py:798]
{rank 0/128} MD step = 347300 step time: 00:00:00.318820 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 20:58:55,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 137.94 8269.7 15118 -6848.2 -6848.2 0.0003143 0.00026668 0.00054289 56133 2024-05-09 20:59:26,525 INFO [main.py:798]
{rank 0/128} MD step = 347400 step time: 00:00:00.351939 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 20:59:42,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 138.34 8407 15162 -6754.8 -6754.8 0.00045717 0.00053336 0.00049527 56158 2024-05-09 21:00:29,982 INFO [main.py:798]
{rank 0/128} MD step = 347500 step time: 00:00:00.324298 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:00:42,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 138.64 8345.8 15195 -6849 -6849 0.00051431 0.00055241 0.00028573 56181 2024-05-09 21:01:13,779 INFO [main.py:798]
{rank 0/128} MD step = 347600 step time: 00:00:00.302591 Performance: 32.862 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:01:31,285 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 139.03 8369.7 15238 -6868.4 -6868.4 0.00038097 0.00038097 0.00050479 56183 2024-05-09 21:02:02,799 INFO [main.py:798]
{rank 0/128} MD step = 347700 step time: 00:00:00.298766 Performance: 32.863 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:02:17,860 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 140.19 8473.9 15365 -6891.5 -6891.5 0.00038097 0.00028573 0.00057146 56193 2024-05-09 21:02:51,308 INFO [main.py:798]
{rank 0/128} MD step = 347800 step time: 00:00:00.258353 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:03:05,890 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 139.38 8446.9 15276 -6828.8 -6828.8 0.00024763 0.0003524 0.00053336 56209 2024-05-09 21:03:39,058 INFO [main.py:798]
{rank 0/128} MD step = 347900 step time: 00:00:00.255474 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:04:00,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 140.77 8556.5 15428 -6871.9 -6871.9 0.00047622 0.00049527 0.0004286 56233 2024-05-09 21:04:34,170 INFO [main.py:798]
{rank 0/128} MD step = 348000 step time: 00:00:00.290640 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:04:50,893 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 140.3 8565.9 15377 -6811 -6811 0.00045717 0.00044764 0.00060956 56252 2024-05-09 21:05:26,028 INFO [main.py:798]
{rank 0/128} MD step = 348100 step time: 00:00:00.268568 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:05:44,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 140.38 8617.7 15386 -6768.6 -6768.6 0.00036193 0.00040002 0.00048574 56265 2024-05-09 21:06:13,423 INFO [main.py:798]
{rank 0/128} MD step = 348200 step time: 00:00:00.322914 Performance: 32.865 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:06:27,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 140.67 8612.9 15418 -6805 -6805 0.00032383 0.00049527 0.00051431 56285 2024-05-09 21:07:02,728 INFO [main.py:798]
{rank 0/128} MD step = 348300 step time: 00:00:00.321064 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:07:15,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 140.39 8565.2 15387 -6821.8 -6821.8 0.00040955 0.00034288 0.00034288 56289 2024-05-09 21:07:52,454 INFO [main.py:798]
{rank 0/128} MD step = 348400 step time: 00:00:00.371791 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:08:06,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 140.42 8572.4 15390 -6817.8 -6817.8 0.00022858 0.00049527 0.00053336 56303 2024-05-09 21:08:39,105 INFO [main.py:798]
{rank 0/128} MD step = 348500 step time: 00:00:00.293745 Performance: 32.867 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:08:52,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 138.82 8429.2 15215 -6785.7 -6785.7 0.00026668 0.00041907 0.00053336 56338 2024-05-09 21:09:24,288 INFO [main.py:798]
{rank 0/128} MD step = 348600 step time: 00:00:00.310511 Performance: 32.869 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:09:40,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 138.93 8403.4 15227 -6823.5 -6823.5 0.00038097 0.00013334 0.00041907 56320 2024-05-09 21:10:17,409 INFO [main.py:798]
{rank 0/128} MD step = 348700 step time: 00:00:00.371724 Performance: 32.868 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:10:31,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 140.54 8616.7 15403 -6786.4 -6786.4 0.00030478 0.00046669 0.00030478 56346 2024-05-09 21:11:04,116 INFO [main.py:798]
{rank 0/128} MD step = 348800 step time: 00:00:00.313994 Performance: 32.870 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:11:15,258 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 138.02 8250.2 15127 -6877.2 -6877.2 0.00034288 0.00037145 0.00041907 56384 2024-05-09 21:11:48,894 INFO [main.py:798]
{rank 0/128} MD step = 348900 step time: 00:00:00.341349 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:12:06,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 141.17 8584.2 15472 -6888.1 -6888.1 0.0003905 0.00053336 0.00050479 56364 2024-05-09 21:12:38,779 INFO [main.py:798]
{rank 0/128} MD step = 349000 step time: 00:00:00.410736 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:12:55,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 139.59 8365.5 15300 -6934.1 -6934.1 0.00053336 0.00045717 0.00041907 56361 2024-05-09 21:13:31,098 INFO [main.py:798]
{rank 0/128} MD step = 349100 step time: 00:00:00.399646 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:13:47,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 140.8 8610.7 15432 -6821.2 -6821.2 0.00050955 0.00048098 0.00054289 56401 2024-05-09 21:14:17,471 INFO [main.py:798]
{rank 0/128} MD step = 349200 step time: 00:00:00.366982 Performance: 32.873 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:14:33,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 140.16 8592.3 15362 -6769.6 -6769.6 0.00041907 0.00045717 0.00040002 56432 2024-05-09 21:15:07,043 INFO [main.py:798]
{rank 0/128} MD step = 349300 step time: 00:00:00.377785 Performance: 32.873 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:15:22,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 140.13 8551.9 15358 -6806 -6806 0.00022858 0.00022858 0.00036193 56466 2024-05-09 21:15:51,839 INFO [main.py:798]
{rank 0/128} MD step = 349400 step time: 00:00:00.360032 Performance: 32.875 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-09 21:16:10,965 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 139.92 8520.7 15335 -6814.5 -6814.5 0.00038097 0.00040955 0.00064766 56469 2024-05-09 21:16:39,168 INFO [main.py:798]
{rank 0/128} MD step = 349500 step time: 00:00:00.271672 Performance: 32.875 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:16:53,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 140.79 8570.2 15430 -6860 -6860 1.9049e-05 0.00040002 0.00028573 56467 2024-05-09 21:17:26,604 INFO [main.py:798]
{rank 0/128} MD step = 349600 step time: 00:00:00.350619 Performance: 32.876 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:17:40,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 140.12 8451.4 15358 -6906.5 -6906.5 0.00047622 0.00022858 0.00062861 56495 2024-05-09 21:18:12,570 INFO [main.py:798]
{rank 0/128} MD step = 349700 step time: 00:00:00.330689 Performance: 32.878 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:18:26,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 139.62 8373.2 15303 -6929.7 -6929.7 0.00030478 0.00034288 0.00057146 56510 2024-05-09 21:18:58,583 INFO [main.py:798]
{rank 0/128} MD step = 349800 step time: 00:00:00.289694 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:19:20,064 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 139.95 8496.2 15339 -6843 -6843 0.00041431 0.00034288 0.00053336 56532 2024-05-09 21:19:53,641 INFO [main.py:798]
{rank 0/128} MD step = 349900 step time: 00:00:00.306311 Performance: 32.878 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:20:09,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 139.74 8500.4 15316 -6815.7 -6815.7 0.00036193 0.00043812 0.00038097 56530 2024-05-09 21:20:43,012 INFO [main.py:798]
{rank 0/128} MD step = 350000 step time: 00:00:00.365309 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:21:02,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 141.73 8671.1 15533 -6862.2 -6862.2 0.00041907 0.00049527 0.00065718 56556 2024-05-09 21:21:33,457 INFO [main.py:798]
{rank 0/128} MD step = 350100 step time: 00:00:00.341187 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:21:50,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 142.72 8753.8 15642 -6888.2 -6888.2 0.00043812 0.00018096 0.00055241 56552 2024-05-09 21:22:19,037 INFO [main.py:798]
{rank 0/128} MD step = 350200 step time: 00:00:00.345552 Performance: 32.880 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:22:32,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 141.65 8719.3 15525 -6805.3 -6805.3 0.0003905 0.00045717 0.00057146 56576 2024-05-09 21:23:07,060 INFO [main.py:798]
{rank 0/128} MD step = 350300 step time: 00:00:00.376216 Performance: 32.881 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:23:20,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 140.36 8502.3 15384 -6881.6 -6881.6 0.00032383 0.00043812 0.00053336 56559 2024-05-09 21:23:54,681 INFO [main.py:798]
{rank 0/128} MD step = 350400 step time: 00:00:00.300241 Performance: 32.882 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:24:05,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 140.56 8549.2 15405 -6855.8 -6855.8 0.00057146 0.00040002 0.00040002 56574 2024-05-09 21:24:42,343 INFO [main.py:798]
{rank 0/128} MD step = 350500 step time: 00:00:00.319890 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:24:59,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 140.76 8663.4 15427 -6763.7 -6763.7 0.00057146 0.00053336 0.00030478 56610 2024-05-09 21:25:35,806 INFO [main.py:798]
{rank 0/128} MD step = 350600 step time: 00:00:00.317310 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:25:48,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 140.94 8638.5 15447 -6808.2 -6808.2 0.00015239 0.00030478 0.00038097 56624 2024-05-09 21:26:22,978 INFO [main.py:798]
{rank 0/128} MD step = 350700 step time: 00:00:00.385006 Performance: 32.884 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:26:43,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 139.21 8400.2 15257 -6857.1 -6857.1 0.00045717 0.00030478 0.00064766 56615 2024-05-09 21:27:20,022 INFO [main.py:798]
{rank 0/128} MD step = 350800 step time: 00:00:00.425213 Performance: 32.883 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:27:31,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 138.87 8311.5 15221 -6909.1 -6909.1 0.00045717 0.00034288 0.00045717 56647 2024-05-09 21:28:00,998 INFO [main.py:798]
{rank 0/128} MD step = 350900 step time: 00:00:00.256937 Performance: 32.885 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:28:14,127 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 141.11 8651.9 15465 -6813.5 -6813.5 0.00040002 0.00059051 0.00053336 56675 2024-05-09 21:28:53,064 INFO [main.py:798]
{rank 0/128} MD step = 351000 step time: 00:00:00.316176 Performance: 32.885 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:29:09,133 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 138.34 8365.6 15163 -6797 -6797 0.00050479 7.6195e-05 0.00057146 56712 2024-05-09 21:29:42,832 INFO [main.py:798]
{rank 0/128} MD step = 351100 step time: 00:00:00.316874 Performance: 32.886 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:29:58,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 140.4 8530.3 15388 -6858.1 -6858.1 0.00034288 0.00053336 0.00053336 56734 2024-05-09 21:30:30,967 INFO [main.py:798]
{rank 0/128} MD step = 351200 step time: 00:00:00.316950 Performance: 32.886 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:30:44,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 140.98 8535.3 15452 -6916.4 -6916.4 0.00041907 0.00036193 0.00045717 56751 2024-05-09 21:31:17,142 INFO [main.py:798]
{rank 0/128} MD step = 351300 step time: 00:00:00.337750 Performance: 32.888 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:31:38,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 139.02 8361 15237 -6876 -6876 0.00046669 0.00038097 0.00034288 56769 2024-05-09 21:32:10,831 INFO [main.py:798]
{rank 0/128} MD step = 351400 step time: 00:00:00.395155 Performance: 32.887 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:32:25,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 138.62 8311 15193 -6881.9 -6881.9 0.00034288 0.00030478 0.00055241 56768 2024-05-09 21:32:53,891 INFO [main.py:798]
{rank 0/128} MD step = 351500 step time: 00:00:00.273512 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:33:07,057 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 140.76 8602.7 15428 -6825 -6825 0.00019049 0.00053336 0.00057146 56791 2024-05-09 21:33:39,529 INFO [main.py:798]
{rank 0/128} MD step = 351600 step time: 00:00:00.326913 Performance: 32.890 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:33:56,415 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 138.31 8352.7 15159 -6806 -6806 0.00045717 0.00034288 0.00037145 56807 2024-05-09 21:34:30,323 INFO [main.py:798]
{rank 0/128} MD step = 351700 step time: 00:00:00.323247 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:34:47,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 139.68 8564.2 15309 -6745.1 -6745.1 0.00047622 0.00053336 0.00038097 56826 2024-05-09 21:35:20,316 INFO [main.py:798]
{rank 0/128} MD step = 351800 step time: 00:00:00.313323 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:35:33,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 139.43 8462 15282 -6819.6 -6819.6 0.00041907 0.00038097 0.00046669 56808 2024-05-09 21:36:13,514 INFO [main.py:798]
{rank 0/128} MD step = 351900 step time: 00:00:00.403259 Performance: 32.891 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:36:26,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 139.9 8493.8 15333 -6839.7 -6839.7 0.00053336 0.00020954 0.00030478 56842 2024-05-09 21:36:58,596 INFO [main.py:798]
{rank 0/128} MD step = 352000 step time: 00:00:00.332767 Performance: 32.892 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 21:37:12,865 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 137.34 8276.8 15052 -6775.3 -6775.3 0.00053336 0.00041907 0.00056194 56878 2024-05-09 21:37:48,787 INFO [main.py:798]
{rank 0/128} MD step = 352100 step time: 00:00:00.354298 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:38:11,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 138.02 8310.2 15128 -6817.3 -6817.3 0.00024763 0.00030478 0.00045717 56877 2024-05-09 21:38:40,924 INFO [main.py:798]
{rank 0/128} MD step = 352200 step time: 00:00:00.314203 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:39:00,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 139.34 8367.6 15272 -6904.2 -6904.2 0.00040002 0.00034288 0.00064766 56868 2024-05-09 21:39:33,649 INFO [main.py:798]
{rank 0/128} MD step = 352300 step time: 00:00:00.352500 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:39:50,442 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 142.32 8716.2 15599 -6882.7 -6882.7 0.00041907 0.00041907 0.00059051 56887 2024-05-09 21:40:26,205 INFO [main.py:798]
{rank 0/128} MD step = 352400 step time: 00:00:00.389194 Performance: 32.893 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:40:40,246 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 141.47 8678.5 15505 -6826.9 -6826.9 0.00030478 0.00041907 0.00045717 56913 2024-05-09 21:41:12,362 INFO [main.py:798]
{rank 0/128} MD step = 352500 step time: 00:00:00.364734 Performance: 32.894 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:41:20,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 139.37 8481.6 15276 -6793.9 -6793.9 0.00045717 0.00036193 0.00049527 56907 2024-05-09 21:41:57,448 INFO [main.py:798]
{rank 0/128} MD step = 352600 step time: 00:00:00.417935 Performance: 32.895 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:42:15,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 139.39 8381.3 15277 -6895.9 -6895.9 0.00051431 0.00034764 0.00050479 56927 2024-05-09 21:42:48,351 INFO [main.py:798]
{rank 0/128} MD step = 352700 step time: 00:00:00.386531 Performance: 32.895 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:43:03,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 140.79 8558.7 15431 -6872 -6872 0.00041907 0.00049527 0.00047622 56923 2024-05-09 21:43:33,994 INFO [main.py:798]
{rank 0/128} MD step = 352800 step time: 00:00:00.338155 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:43:49,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 142.23 8837.1 15589 -6751.5 -6751.5 0.00034288 0.00045717 0.00049527 56978 2024-05-09 21:44:23,404 INFO [main.py:798]
{rank 0/128} MD step = 352900 step time: 00:00:00.290647 Performance: 32.897 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:44:38,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 140.81 8550.1 15433 -6882.4 -6882.4 0.00040002 0.00051431 0.00038097 56974 2024-05-09 21:45:12,376 INFO [main.py:798]
{rank 0/128} MD step = 353000 step time: 00:00:00.374083 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:45:24,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 139.5 8515.3 15290 -6774.3 -6774.3 0.00030478 0.00020954 0.00022858 57008 2024-05-09 21:46:02,880 INFO [main.py:798]
{rank 0/128} MD step = 353100 step time: 00:00:00.380158 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 21:46:17,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 139.82 8456 15324 -6868.3 -6868.3 0.00034288 0.00034288 0.00026668 56997 2024-05-09 21:46:49,229 INFO [main.py:798]
{rank 0/128} MD step = 353200 step time: 00:00:00.419503 Performance: 32.899 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:47:02,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 140.56 8542.9 15405 -6862.1 -6862.1 0.00040002 0.00053336 0.00053336 57017 2024-05-09 21:47:34,019 INFO [main.py:798]
{rank 0/128} MD step = 353300 step time: 00:00:00.344624 Performance: 32.901 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:47:46,035 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 139.2 8418.2 15256 -6838.1 -6838.1 0.00027621 0.00043812 0.00049527 57035 2024-05-09 21:48:17,218 INFO [main.py:798]
{rank 0/128} MD step = 353400 step time: 00:00:00.276566 Performance: 32.902 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:48:30,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 139.31 8409.5 15269 -6859.1 -6859.1 0.00051431 0.00041907 0.00045717 57065 2024-05-09 21:49:05,082 INFO [main.py:798]
{rank 0/128} MD step = 353500 step time: 00:00:00.265486 Performance: 32.903 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:49:20,333 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 141.68 8727.5 15529 -6801.2 -6801.2 0.00026668 0.00053336 0.00052384 57072 2024-05-09 21:49:49,731 INFO [main.py:798]
{rank 0/128} MD step = 353600 step time: 00:00:00.330717 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:50:04,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 140.49 8543.2 15398 -6855.1 -6855.1 0.00045717 0.00050479 0.00038097 57083 2024-05-09 21:50:37,879 INFO [main.py:798]
{rank 0/128} MD step = 353700 step time: 00:00:00.279799 Performance: 32.905 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:50:56,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 140.91 8631.7 15444 -6812.5 -6812.5 0.00036193 0.00032383 0.00052384 57072 2024-05-09 21:51:28,275 INFO [main.py:798]
{rank 0/128} MD step = 353800 step time: 00:00:00.289662 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:51:40,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 140.69 8585.9 15420 -6834 -6834 0.00027621 0.00041907 0.00036193 57081 2024-05-09 21:52:14,979 INFO [main.py:798]
{rank 0/128} MD step = 353900 step time: 00:00:00.294933 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:52:29,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 138.9 8405.1 15223 -6818.1 -6818.1 0.00038097 0.00057146 0.00060956 57119 2024-05-09 21:53:05,367 INFO [main.py:798]
{rank 0/128} MD step = 354000 step time: 00:00:00.319003 Performance: 32.907 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:53:18,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 140.39 8538.4 15386 -6848 -6848 0.00041907 0.00015239 0.00049527 57133 2024-05-09 21:53:52,133 INFO [main.py:798]
{rank 0/128} MD step = 354100 step time: 00:00:00.298769 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:54:05,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 139.65 8552.7 15306 -6753.4 -6753.4 0.00047622 0.00049527 0.00047622 57152 2024-05-09 21:54:38,909 INFO [main.py:798]
{rank 0/128} MD step = 354200 step time: 00:00:00.314547 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 21:54:50,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 139.17 8395.4 15253 -6857.5 -6857.5 0.00030478 0.00040955 0.00045717 57155 2024-05-09 21:55:23,816 INFO [main.py:798]
{rank 0/128} MD step = 354300 step time: 00:00:00.389783 Performance: 32.910 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:55:39,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 141 8568.5 15454 -6885.1 -6885.1 0.00053336 0.00047622 0.00037145 57181 2024-05-09 21:56:13,538 INFO [main.py:798]
{rank 0/128} MD step = 354400 step time: 00:00:00.405650 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:56:26,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 141.2 8678.6 15475 -6796.7 -6796.7 0.00028573 0.00047622 0.00049527 57187 2024-05-09 21:56:59,679 INFO [main.py:798]
{rank 0/128} MD step = 354500 step time: 00:00:00.335196 Performance: 32.912 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:57:13,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 140.62 8598.6 15412 -6813.2 -6813.2 0.00021906 0.00050479 0.00024763 57192 2024-05-09 21:57:45,567 INFO [main.py:798]
{rank 0/128} MD step = 354600 step time: 00:00:00.329250 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:57:58,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 139.28 8422.3 15265 -6842.4 -6842.4 0.00049527 0.00038097 0.00072385 57193 2024-05-09 21:58:34,640 INFO [main.py:798]
{rank 0/128} MD step = 354700 step time: 00:00:00.412696 Performance: 32.914 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:58:48,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 139.29 8284.3 15267 -6982.3 -6982.3 0.00032383 0.00045717 0.00040002 57215 2024-05-09 21:59:19,415 INFO [main.py:798]
{rank 0/128} MD step = 354800 step time: 00:00:00.353941 Performance: 32.915 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 21:59:31,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 139.11 8427.9 15247 -6818.8 -6818.8 0.00041907 0.00034288 0.00073337 57232 2024-05-09 22:00:08,650 INFO [main.py:798]
{rank 0/128} MD step = 354900 step time: 00:00:00.397943 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:00:22,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 141.28 8689.2 15484 -6794.9 -6794.9 0.00057146 0.00043812 0.00038097 57273 2024-05-09 22:00:56,612 INFO [main.py:798]
{rank 0/128} MD step = 355000 step time: 00:00:00.368930 Performance: 32.917 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:01:08,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 140.74 8585.4 15425 -6839.5 -6839.5 0.00032383 0.00030478 0.00038097 57312 2024-05-09 22:01:38,408 INFO [main.py:798]
{rank 0/128} MD step = 355100 step time: 00:00:00.336109 Performance: 32.919 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:01:50,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 140.89 8661.7 15442 -6780 -6780 0.00053336 0.00057146 0.00046669 57326 2024-05-09 22:02:21,656 INFO [main.py:798]
{rank 0/128} MD step = 355200 step time: 00:00:00.276283 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:02:33,482 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 139.65 8522.6 15306 -6783.3 -6783.3 0.00015239 0.00028573 0.00046669 57339 2024-05-09 22:03:06,196 INFO [main.py:798]
{rank 0/128} MD step = 355300 step time: 00:00:00.388746 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:03:24,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 139.81 8439.3 15323 -6883.6 -6883.6 0.00026668 0.00049527 0.00045717 57350 2024-05-09 22:03:57,019 INFO [main.py:798]
{rank 0/128} MD step = 355400 step time: 00:00:00.325132 Performance: 32.922 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:04:10,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 140.6 8629.3 15410 -6780.9 -6780.9 0.00041907 0.00030478 0.00045717 57386 2024-05-09 22:04:41,931 INFO [main.py:798]
{rank 0/128} MD step = 355500 step time: 00:00:00.336487 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:04:56,218 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 139.46 8471.6 15285 -6813.7 -6813.7 0.00028573 0.00024763 0.00040002 57418 2024-05-09 22:05:31,837 INFO [main.py:798]
{rank 0/128} MD step = 355600 step time: 00:00:00.349765 Performance: 32.924 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:05:45,660 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 140.26 8537.1 15372 -6835.3 -6835.3 0.00045717 0.00015239 0.0007048 57416 2024-05-09 22:06:16,720 INFO [main.py:798]
{rank 0/128} MD step = 355700 step time: 00:00:00.346452 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:06:27,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 138.26 8387.1 15154 -6766.5 -6766.5 0.00041907 0.00040002 0.00047622 57418 2024-05-09 22:07:06,393 INFO [main.py:798]
{rank 0/128} MD step = 355800 step time: 00:00:00.330403 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:07:19,155 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 139 8308.2 15234 -6926 -6926 0.00036193 0.00051431 0.00053336 57440 2024-05-09 22:07:53,443 INFO [main.py:798]
{rank 0/128} MD step = 355900 step time: 00:00:00.313394 Performance: 32.926 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 22:08:03,569 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 140.52 8504 15401 -6896.9 -6896.9 0.00034288 0.00036193 0.00047622 57427 2024-05-09 22:08:39,033 INFO [main.py:798]
{rank 0/128} MD step = 356000 step time: 00:00:00.384181 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:08:51,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 141.78 8762.6 15539 -6776.2 -6776.2 0.00019049 -3.8097e-05 0.00034288 57435 2024-05-09 22:09:23,081 INFO [main.py:798]
{rank 0/128} MD step = 356100 step time: 00:00:00.345853 Performance: 32.929 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:09:36,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 137.87 8220.9 15110 -6889.5 -6889.5 0.00030478 0.00053336 0.00048098 57458 2024-05-09 22:10:09,713 INFO [main.py:798]
{rank 0/128} MD step = 356200 step time: 00:00:00.359762 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:10:24,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 139.57 8485.1 15298 -6812.4 -6812.4 0.00041907 0.00034288 0.00055241 57478 2024-05-09 22:10:58,289 INFO [main.py:798]
{rank 0/128} MD step = 356300 step time: 00:00:00.297067 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:11:18,696 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 139.87 8390.8 15330 -6939.4 -6939.4 0.00034288 0.00038097 0.00038097 57467 2024-05-09 22:11:50,374 INFO [main.py:798]
{rank 0/128} MD step = 356400 step time: 00:00:00.315466 Performance: 32.931 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:12:01,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 140.53 8531.8 15402 -6870.4 -6870.4 0.00041907 0.00047146 0.00050003 57488 2024-05-09 22:12:37,233 INFO [main.py:798]
{rank 0/128} MD step = 356500 step time: 00:00:00.315000 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:12:54,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 142.24 8683.4 15590 -6906.4 -6906.4 0.00030478 0.00038097 0.00045717 57528 2024-05-09 22:13:25,354 INFO [main.py:798]
{rank 0/128} MD step = 356600 step time: 00:00:00.285900 Performance: 32.933 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:13:38,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 141.08 8569.7 15462 -6892.4 -6892.4 0.00028573 0.00040002 0.00047622 57534 2024-05-09 22:14:12,208 INFO [main.py:798]
{rank 0/128} MD step = 356700 step time: 00:00:00.420221 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:14:30,786 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 141.6 8681.4 15519 -6838 -6838 0.00051431 0.00045717 0.00057146 57554 2024-05-09 22:15:03,009 INFO [main.py:798]
{rank 0/128} MD step = 356800 step time: 00:00:00.346067 Performance: 32.934 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:15:15,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 139.83 8401.2 15325 -6924.3 -6924.3 0.00030478 0.00053336 0.00045717 57558 2024-05-09 22:15:49,296 INFO [main.py:798]
{rank 0/128} MD step = 356900 step time: 00:00:00.415264 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:16:01,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 139.71 8495 15313 -6817.6 -6817.6 0.00026668 0.0003905 0.00060956 57594 2024-05-09 22:16:32,217 INFO [main.py:798]
{rank 0/128} MD step = 357000 step time: 00:00:00.311296 Performance: 32.937 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:16:45,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 139.66 8526.1 15307 -6781.1 -6781.1 0.00034288 0.00022858 0.00059051 57621 2024-05-09 22:17:17,475 INFO [main.py:798]
{rank 0/128} MD step = 357100 step time: 00:00:00.308611 Performance: 32.938 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:17:31,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 140.42 8601.1 15390 -6788.8 -6788.8 0.00041907 0.00045717 0.00053336 57610 2024-05-09 22:18:05,556 INFO [main.py:798]
{rank 0/128} MD step = 357200 step time: 00:00:00.377260 Performance: 32.939 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:18:14,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 139.43 8398.4 15282 -6883.1 -6883.1 0.00054289 0.00051431 0.00041907 57612 2024-05-09 22:18:47,596 INFO [main.py:798]
{rank 0/128} MD step = 357300 step time: 00:00:00.271303 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:18:58,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 140.03 8367.4 15347 -6979.6 -6979.6 7.6195e-05 0.00028573 0.00068575 57625 2024-05-09 22:19:35,180 INFO [main.py:798]
{rank 0/128} MD step = 357400 step time: 00:00:00.263752 Performance: 32.941 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:19:44,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 140.7 8576.6 15421 -6844.7 -6844.7 0.00049527 0.00033335 0.00043812 57645 2024-05-09 22:20:21,048 INFO [main.py:798]
{rank 0/128} MD step = 357500 step time: 00:00:00.377017 Performance: 32.943 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:20:33,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 141.32 8671 15488 -6817.4 -6817.4 0.00033335 0.00034288 0.00049527 57664 2024-05-09 22:21:08,035 INFO [main.py:798]
{rank 0/128} MD step = 357600 step time: 00:00:00.352994 Performance: 32.944 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 22:21:22,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 138.82 8427.1 15214 -6787.3 -6787.3 0.00040002 0.00047622 0.00053336 57687 2024-05-09 22:21:55,725 INFO [main.py:798]
{rank 0/128} MD step = 357700 step time: 00:00:00.351571 Performance: 32.944 ns/day 0.729 hours/ns 1.907 steps/s 2024-05-09 22:22:11,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 138.7 8326.6 15202 -6875 -6875 0.00047622 0.00030478 0.00041907 57690 2024-05-09 22:22:43,966 INFO [main.py:798]
{rank 0/128} MD step = 357800 step time: 00:00:00.975230 Performance: 32.945 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:22:56,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 140.75 8676.6 15427 -6750.3 -6750.3 0.0004286 0.00015239 0.00034288 57718 2024-05-09 22:23:29,499 INFO [main.py:798]
{rank 0/128} MD step = 357900 step time: 00:00:00.294039 Performance: 32.946 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:23:43,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 141.28 8644.7 15485 -6840 -6840 0.00052384 0.00038097 0.00053336 57707 2024-05-09 22:24:12,462 INFO [main.py:798]
{rank 0/128} MD step = 358000 step time: 00:00:00.348812 Performance: 32.948 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:24:24,769 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 139.86 8465 15329 -6864.2 -6864.2 0.00030478 0.0003905 0.00028573 57759 2024-05-09 22:24:59,559 INFO [main.py:798]
{rank 0/128} MD step = 358100 step time: 00:00:00.358182 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:25:14,854 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 139.12 8401.9 15248 -6845.6 -6845.6 0.00043812 0.00024763 0.00057146 57768 2024-05-09 22:25:46,121 INFO [main.py:798]
{rank 0/128} MD step = 358200 step time: 00:00:00.356604 Performance: 32.950 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:25:58,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 140.38 8550.3 15385 -6835 -6835 0.00026668 0.00055241 0.00043812 57773 2024-05-09 22:26:32,630 INFO [main.py:798]
{rank 0/128} MD step = 358300 step time: 00:00:00.265993 Performance: 32.951 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:26:48,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 137.5 8173.1 15071 -6897.5 -6897.5 0.00053336 0.00038097 0.00045717 57781 2024-05-09 22:27:22,726 INFO [main.py:798]
{rank 0/128} MD step = 358400 step time: 00:00:00.396980 Performance: 32.951 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:27:31,767 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 139.9 8519.1 15334 -6814.7 -6814.7 0.00028573 0.00043812 0.00047622 57832 2024-05-09 22:28:13,231 INFO [main.py:798]
{rank 0/128} MD step = 358500 step time: 00:00:00.371917 Performance: 32.952 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:28:37,222 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 140.07 8531.1 15351 -6820.3 -6820.3 0.00028573 0.00051431 0.00049527 57842 2024-05-09 22:29:04,590 INFO [main.py:798]
{rank 0/128} MD step = 358600 step time: 00:00:00.284331 Performance: 32.952 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:29:17,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 139.48 8464.8 15287 -6821.9 -6821.9 0.00030478 0.00043812 0.00062861 57856 2024-05-09 22:29:48,650 INFO [main.py:798]
{rank 0/128} MD step = 358700 step time: 00:00:00.404109 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:30:06,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 140 8524.3 15344 -6819.9 -6819.9 0.00020954 0.00047622 0.00051431 57878 2024-05-09 22:30:37,611 INFO [main.py:798]
{rank 0/128} MD step = 358800 step time: 00:00:00.336019 Performance: 32.954 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:30:52,019 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 140.26 8583.7 15373 -6789.3 -6789.3 0.00027621 0.00032383 0.0006667 57869 2024-05-09 22:31:23,549 INFO [main.py:798]
{rank 0/128} MD step = 358900 step time: 00:00:00.358780 Performance: 32.955 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:31:43,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 138.87 8342 15221 -6878.8 -6878.8 0.00030478 0.00038097 0.00049527 57870 2024-05-09 22:32:15,611 INFO [main.py:798]
{rank 0/128} MD step = 359000 step time: 00:00:00.435845 Performance: 32.955 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:32:27,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 142.57 8699.4 15626 -6926.8 -6926.8 0.00038097 0.00057146 0.00057146 57891 2024-05-09 22:33:02,152 INFO [main.py:798]
{rank 0/128} MD step = 359100 step time: 00:00:00.292444 Performance: 32.956 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:33:14,501 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 143.1 8827.5 15684 -6856.1 -6856.1 0.00057146 0.00043812 0.00062861 57922 2024-05-09 22:33:51,916 INFO [main.py:798]
{rank 0/128} MD step = 359200 step time: 00:00:00.289357 Performance: 32.957 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:34:05,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 140.48 8470.2 15397 -6926.9 -6926.9 0.00028573 0.00040002 0.00053336 57918 2024-05-09 22:34:32,635 INFO [main.py:798]
{rank 0/128} MD step = 359300 step time: 00:00:00.288706 Performance: 32.959 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:34:45,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 140.73 8617.8 15424 -6806.2 -6806.2 0.00043812 0.00030478 0.00045717 57925 2024-05-09 22:35:17,991 INFO [main.py:798]
{rank 0/128} MD step = 359400 step time: 00:00:00.347362 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:35:33,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 139.1 8451.2 15245 -6794.1 -6794.1 0.00020954 0.00047622 0.00043812 57939 2024-05-09 22:36:07,818 INFO [main.py:798]
{rank 0/128} MD step = 359500 step time: 00:00:00.313352 Performance: 32.960 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:36:22,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 140.73 8518.3 15424 -6905.3 -6905.3 0.00030478 0.00058575 0.00047146 57972 2024-05-09 22:36:59,155 INFO [main.py:798]
{rank 0/128} MD step = 359600 step time: 00:00:00.331349 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:37:15,459 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 138.78 8322.7 15210 -6887.6 -6887.6 0.00030478 0.00034764 0.00043812 57977 2024-05-09 22:37:47,059 INFO [main.py:798]
{rank 0/128} MD step = 359700 step time: 00:00:00.304025 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 22:38:01,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 138.16 8287.8 15142 -6854.4 -6854.4 0.00028573 0.00034288 0.00057146 57994 2024-05-09 22:38:32,581 INFO [main.py:798]
{rank 0/128} MD step = 359800 step time: 00:00:00.336101 Performance: 32.963 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:38:45,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 137.97 8267.8 15122 -6854 -6854 0.00049527 0.00024763 0.00045717 57994 2024-05-09 22:39:20,964 INFO [main.py:798]
{rank 0/128} MD step = 359900 step time: 00:00:00.299609 Performance: 32.963 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:39:43,857 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 140.66 8580.6 15416 -6835.4 -6835.4 0.00034288 0.00030478 0.00057146 58034 2024-05-09 22:40:18,042 INFO [main.py:798]
{rank 0/128} MD step = 360000 step time: 00:00:00.342964 Performance: 32.963 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:40:28,831 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 139.31 8401.7 15269 -6867.1 -6867.1 0.00030478 0.00024763 0.00040002 58053 2024-05-09 22:41:03,180 INFO [main.py:798]
{rank 0/128} MD step = 360100 step time: 00:00:00.367652 Performance: 32.964 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:41:15,462 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 140.97 8581.5 15450 -6868.5 -6868.5 0.00038097 0.00040002 0.00041907 58062 2024-05-09 22:41:50,177 INFO [main.py:798]
{rank 0/128} MD step = 360200 step time: 00:00:00.352215 Performance: 32.965 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:42:03,657 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 141.34 8631.8 15491 -6858.8 -6858.8 0.00038097 0.00038097 0.00053336 58065 2024-05-09 22:42:38,138 INFO [main.py:798]
{rank 0/128} MD step = 360300 step time: 00:00:00.353908 Performance: 32.966 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:42:53,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 140.56 8661.8 15406 -6743.9 -6743.9 0.00057146 0.00047622 0.00041907 58118 2024-05-09 22:43:25,050 INFO [main.py:798]
{rank 0/128} MD step = 360400 step time: 00:00:00.337647 Performance: 32.967 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:43:37,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 140.04 8597.1 15349 -6751.8 -6751.8 0.00040002 0.00057146 0.00038097 58127 2024-05-09 22:44:08,948 INFO [main.py:798]
{rank 0/128} MD step = 360500 step time: 00:00:00.364964 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:44:23,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 140.79 8631.6 15431 -6799 -6799 0.00045717 0.00044764 0.00040002 58161 2024-05-09 22:44:53,853 INFO [main.py:798]
{rank 0/128} MD step = 360600 step time: 00:00:00.340919 Performance: 32.969 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:45:06,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 141.35 8680.3 15492 -6811.8 -6811.8 0.00045717 0.00038097 0.00053336 58177 2024-05-09 22:45:36,452 INFO [main.py:798]
{rank 0/128} MD step = 360700 step time: 00:00:00.385978 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:45:53,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 141.02 8609.4 15456 -6846.6 -6846.6 0.00026668 7.6195e-05 0.00059051 58174 2024-05-09 22:46:23,581 INFO [main.py:798]
{rank 0/128} MD step = 360800 step time: 00:00:00.279548 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:46:47,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 139.18 8488.1 15254 -6766.3 -6766.3 0.00030478 0.00038097 0.00041907 58217 2024-05-09 22:47:22,221 INFO [main.py:798]
{rank 0/128} MD step = 360900 step time: 00:00:00.321817 Performance: 32.971 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:47:34,156 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 140.37 8592.7 15385 -6792.1 -6792.1 0.00050003 0.00043812 0.00059527 58225 2024-05-09 22:48:07,481 INFO [main.py:798]
{rank 0/128} MD step = 361000 step time: 00:00:00.385197 Performance: 32.972 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:48:20,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 139.55 8507.2 15294 -6787.3 -6787.3 0.00049527 0.00057146 0.00045717 58246 2024-05-09 22:48:55,133 INFO [main.py:798]
{rank 0/128} MD step = 361100 step time: 00:00:00.318428 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:49:09,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 139.77 8404.3 15319 -6915.1 -6915.1 0.00022858 0.00045717 0.00045717 58248 2024-05-09 22:49:39,125 INFO [main.py:798]
{rank 0/128} MD step = 361200 step time: 00:00:00.300980 Performance: 32.974 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:49:54,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 139.89 8446.6 15333 -6885.9 -6885.9 0.00029525 0.00057146 0.00038097 58294 2024-05-09 22:50:27,567 INFO [main.py:798]
{rank 0/128} MD step = 361300 step time: 00:00:00.274552 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:50:39,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 139.8 8445.4 15322 -6876.9 -6876.9 0.00041907 0.00045717 0.00030478 58303 2024-05-09 22:51:11,213 INFO [main.py:798]
{rank 0/128} MD step = 361400 step time: 00:00:00.373005 Performance: 32.977 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:51:23,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 141.62 8685 15521 -6836.3 -6836.3 0.00026668 0.00032383 0.00033811 58323 2024-05-09 22:51:56,536 INFO [main.py:798]
{rank 0/128} MD step = 361500 step time: 00:00:00.358930 Performance: 32.978 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:52:17,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 137.57 8105.6 15077 -6971.8 -6971.8 0.00028573 0.00043812 0.00041907 58321 2024-05-09 22:52:51,456 INFO [main.py:798]
{rank 0/128} MD step = 361600 step time: 00:00:00.341637 Performance: 32.977 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:53:04,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 138.97 8394.8 15231 -6836.6 -6836.6 0.00024763 0.00025716 0.00049527 58345 2024-05-09 22:53:36,729 INFO [main.py:798]
{rank 0/128} MD step = 361700 step time: 00:00:00.317558 Performance: 32.979 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 22:53:48,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 141.32 8644.7 15489 -6844.1 -6844.1 0.00041907 0.00022858 0.00053336 58372 2024-05-09 22:54:22,917 INFO [main.py:798]
{rank 0/128} MD step = 361800 step time: 00:00:00.283786 Performance: 32.980 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:54:35,887 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 140.31 8555.9 15379 -6822.8 -6822.8 0.00049527 0.00045717 0.00053336 58395 2024-05-09 22:55:10,224 INFO [main.py:798]
{rank 0/128} MD step = 361900 step time: 00:00:00.348428 Performance: 32.981 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:55:21,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 140.52 8616.3 15401 -6784.9 -6784.9 0.00052384 0.00036193 0.00047622 58412 2024-05-09 22:55:56,588 INFO [main.py:798]
{rank 0/128} MD step = 362000 step time: 00:00:00.337577 Performance: 32.982 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:56:08,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 141.21 8635.8 15477 -6841.3 -6841.3 0.0003524 0.00053336 0.00038097 58436 2024-05-09 22:56:37,627 INFO [main.py:798]
{rank 0/128} MD step = 362100 step time: 00:00:00.311434 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:56:55,707 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 140.46 8563 15395 -6831.7 -6831.7 0.00038097 0.00034288 0.00056194 58456 2024-05-09 22:57:30,609 INFO [main.py:798]
{rank 0/128} MD step = 362200 step time: 00:00:00.310237 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:57:50,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 138.33 8372.2 15161 -6788.7 -6788.7 0.00045717 0.00057146 0.00068575 58489 2024-05-09 22:58:21,231 INFO [main.py:798]
{rank 0/128} MD step = 362300 step time: 00:00:00.289491 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:58:36,103 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 139.73 8465.9 15315 -6849.1 -6849.1 0.00039526 0.00026668 0.00054289 58478 2024-05-09 22:59:13,657 INFO [main.py:798]
{rank 0/128} MD step = 362400 step time: 00:00:00.369763 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 22:59:34,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 140.99 8599 15452 -6853.5 -6853.5 0.00026668 0.00026668 0.00051431 58475 2024-05-09 23:00:06,670 INFO [main.py:798]
{rank 0/128} MD step = 362500 step time: 00:00:00.326356 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:00:18,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 140.25 8492.5 15371 -6878.6 -6878.6 0.00028573 0.00036193 0.00041907 58516 2024-05-09 23:00:52,536 INFO [main.py:798]
{rank 0/128} MD step = 362600 step time: 00:00:00.290862 Performance: 32.985 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:01:04,116 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 140.96 8621.3 15450 -6828.3 -6828.3 0.00053336 1.9049e-05 0.00041907 58533 2024-05-09 23:01:32,782 INFO [main.py:798]
{rank 0/128} MD step = 362700 step time: 00:00:00.303482 Performance: 32.987 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:01:45,896 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 140.6 8596.6 15410 -6812.9 -6812.9 0.00022858 0.00034288 0.00057146 58532 2024-05-09 23:02:20,797 INFO [main.py:798]
{rank 0/128} MD step = 362800 step time: 00:00:00.455642 Performance: 32.988 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:02:31,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 140.34 8488.7 15382 -6893.1 -6893.1 0.00030478 0.00054289 0.00049527 58531 2024-05-09 23:03:10,486 INFO [main.py:798]
{rank 0/128} MD step = 362900 step time: 00:00:00.358709 Performance: 32.988 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:03:23,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 138.38 8351.3 15167 -6815.9 -6815.9 0.00036193 0.00026668 0.00060956 58552 2024-05-09 23:03:55,851 INFO [main.py:798]
{rank 0/128} MD step = 363000 step time: 00:00:00.380300 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 23:04:07,714 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 141.48 8578.1 15506 -6928 -6928 0.00022858 0.00055241 0.00041907 58580 2024-05-09 23:04:40,400 INFO [main.py:798]
{rank 0/128} MD step = 363100 step time: 00:00:00.423213 Performance: 32.991 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:04:54,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 141.24 8664 15480 -6816.3 -6816.3 0.00041907 0.00045717 0.00032383 58594 2024-05-09 23:05:25,702 INFO [main.py:798]
{rank 0/128} MD step = 363200 step time: 00:00:00.315680 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:05:41,216 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 138.77 8353.2 15210 -6856.6 -6856.6 0.00046669 0.00020954 0.00040002 58603 2024-05-09 23:06:17,226 INFO [main.py:798]
{rank 0/128} MD step = 363300 step time: 00:00:00.314672 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:06:29,760 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 139.96 8498.3 15340 -6841.9 -6841.9 0.00076195 0.00047622 0.00057146 58620 2024-05-09 23:07:00,865 INFO [main.py:798]
{rank 0/128} MD step = 363400 step time: 00:00:00.336103 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:07:19,825 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 138.87 8409.5 15220 -6810.7 -6810.7 0.00028573 0.00034288 0.00049527 58616 2024-05-09 23:07:57,321 INFO [main.py:798]
{rank 0/128} MD step = 363500 step time: 00:00:00.360149 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:08:13,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 139.29 8365.4 15266 -6900.5 -6900.5 0.00037145 0.00049527 0.00049527 58647 2024-05-09 23:08:48,110 INFO [main.py:798]
{rank 0/128} MD step = 363600 step time: 00:00:00.439723 Performance: 32.993 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:09:07,074 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 140.32 8490.3 15379 -6888.8 -6888.8 0.00045717 0.00041907 0.00036193 58677 2024-05-09 23:09:34,843 INFO [main.py:798]
{rank 0/128} MD step = 363700 step time: 00:00:00.262824 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:09:50,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 140.8 8579.7 15432 -6852.4 -6852.4 0.00030478 0.00049527 0.00049527 58674 2024-05-09 23:10:22,877 INFO [main.py:798]
{rank 0/128} MD step = 363800 step time: 00:00:00.267158 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:10:39,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 141.02 8573.9 15456 -6881.9 -6881.9 0.00038097 0.00041907 0.00045717 58683 2024-05-09 23:11:14,869 INFO [main.py:798]
{rank 0/128} MD step = 363900 step time: 00:00:00.278544 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:11:39,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 143.06 8885.1 15679 -6794 -6794 0.00028573 0.00053336 0.00049527 58710 2024-05-09 23:12:14,277 INFO [main.py:798]
{rank 0/128} MD step = 364000 step time: 00:00:00.299862 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:12:29,279 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 139.9 8436.3 15333 -6896.8 -6896.8 0.00036193 0.00020001 0.0004286 58716 2024-05-09 23:13:02,975 INFO [main.py:798]
{rank 0/128} MD step = 364100 step time: 00:00:00.341767 Performance: 32.994 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:13:18,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 141.89 8667.2 15551 -6883.6 -6883.6 0.00038097 0.00041907 0.00040002 58728 2024-05-09 23:13:49,407 INFO [main.py:798]
{rank 0/128} MD step = 364200 step time: 00:00:00.379513 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:14:06,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 137.85 8247.1 15109 -6862 -6862 0.00019049 0.00026668 0.00053336 58750 2024-05-09 23:14:37,073 INFO [main.py:798]
{rank 0/128} MD step = 364300 step time: 00:00:00.386317 Performance: 32.996 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:14:54,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 137.51 8255 15071 -6815.9 -6815.9 0.00030478 0.00038097 0.00041907 58767 2024-05-09 23:15:32,779 INFO [main.py:798]
{rank 0/128} MD step = 364400 step time: 00:00:00.371827 Performance: 32.996 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 23:15:47,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 137.98 8256.3 15122 -6866 -6866 0.00036193 0.00041907 0.00043812 58784 2024-05-09 23:16:17,164 INFO [main.py:798]
{rank 0/128} MD step = 364500 step time: 00:00:00.396938 Performance: 32.997 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:16:32,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 138.41 8366.3 15170 -6803.6 -6803.6 0.00040955 0.00038097 0.00044764 58770 2024-05-09 23:17:05,802 INFO [main.py:798]
{rank 0/128} MD step = 364600 step time: 00:00:00.370399 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:17:17,847 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 138.88 8394.3 15221 -6827.1 -6827.1 0.00043812 0.00038097 0.0006667 58814 2024-05-09 23:17:49,234 INFO [main.py:798]
{rank 0/128} MD step = 364700 step time: 00:00:00.363849 Performance: 32.999 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:18:04,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 142.39 8747.7 15606 -6858 -6858 0.00047622 0.00030478 0.00060956 58835 2024-05-09 23:18:36,487 INFO [main.py:798]
{rank 0/128} MD step = 364800 step time: 00:00:00.380537 Performance: 33.000 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:18:50,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 136.7 8119.3 14983 -6863.4 -6863.4 0.00043812 0.00038097 0.00060956 58836 2024-05-09 23:19:22,023 INFO [main.py:798]
{rank 0/128} MD step = 364900 step time: 00:00:00.305113 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:19:40,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 138.97 8431.6 15231 -6799.4 -6799.4 0.00045717 0.00041907 0.00053336 58860 2024-05-09 23:20:12,291 INFO [main.py:798]
{rank 0/128} MD step = 365000 step time: 00:00:00.293165 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:20:25,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 140.82 8581.4 15434 -6852.8 -6852.8 0.00053336 0.00041907 0.00028573 58864 2024-05-09 23:20:59,110 INFO [main.py:798]
{rank 0/128} MD step = 365100 step time: 00:00:00.253498 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:21:18,172 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 141.44 8572.1 15502 -6929.7 -6929.7 0.00040002 0.00019049 0.00038097 58886 2024-05-09 23:21:53,381 INFO [main.py:798]
{rank 0/128} MD step = 365200 step time: 00:00:00.296289 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:22:05,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 138.16 8309.9 15143 -6832.9 -6832.9 0.00026668 0.00038097 0.00045717 58879 2024-05-09 23:22:38,319 INFO [main.py:798]
{rank 0/128} MD step = 365300 step time: 00:00:00.278171 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:23:08,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 137.1 8163.5 15026 -6863 -6863 0.00047622 0.0001381 0.00033335 58933 2024-05-09 23:23:45,512 INFO [main.py:798]
{rank 0/128} MD step = 365400 step time: 00:00:00.353864 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:24:04,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 139.69 8536.9 15310 -6773 -6773 0.00028573 0.00022858 0.00045717 58949 2024-05-09 23:24:38,289 INFO [main.py:798]
{rank 0/128} MD step = 365500 step time: 00:00:00.357888 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:24:52,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 138.92 8272.9 15225 -6952.5 -6952.5 0.00038097 0.00051431 0.00030478 58954 2024-05-09 23:25:29,528 INFO [main.py:798]
{rank 0/128} MD step = 365600 step time: 00:00:00.311042 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:25:41,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 139.79 8456.2 15321 -6864.8 -6864.8 0.00030002 0.00022858 0.00041907 58951 2024-05-09 23:26:15,052 INFO [main.py:798]
{rank 0/128} MD step = 365700 step time: 00:00:00.307753 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:26:33,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 139.67 8399 15308 -6908.8 -6908.8 0.00040002 0.00045717 0.00032383 58999 2024-05-09 23:27:11,917 INFO [main.py:798]
{rank 0/128} MD step = 365800 step time: 00:00:00.325868 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:27:24,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 141.62 8660.7 15521 -6860.8 -6860.8 0.00028573 0.00040002 0.00057146 59009 2024-05-09 23:27:58,124 INFO [main.py:798]
{rank 0/128} MD step = 365900 step time: 00:00:00.316375 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:28:15,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 139.69 8497 15310 -6813 -6813 0.00030478 0.00060956 0.00058099 59019 2024-05-09 23:28:48,951 INFO [main.py:798]
{rank 0/128} MD step = 366000 step time: 00:00:00.371419 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:29:02,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 140.05 8460.9 15350 -6888.6 -6888.6 0.00038097 0.00032383 0.00053336 59029 2024-05-09 23:29:35,997 INFO [main.py:798]
{rank 0/128} MD step = 366100 step time: 00:00:00.374824 Performance: 33.004 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:30:06,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 141.27 8633.1 15484 -6850.7 -6850.7 0.00040002 0.00026668 0.00049527 59028 2024-05-09 23:30:37,084 INFO [main.py:798]
{rank 0/128} MD step = 366200 step time: 00:00:00.402315 Performance: 33.002 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:30:51,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 139.03 8425.9 15238 -6812.3 -6812.3 0.00038097 0.00022858 0.00048812 59060 2024-05-09 23:31:23,350 INFO [main.py:798]
{rank 0/128} MD step = 366300 step time: 00:00:00.344555 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:31:32,381 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 142.02 8693.8 15565 -6871.5 -6871.5 0.00045717 0.00045717 0.000781 59056 2024-05-09 23:32:09,036 INFO [main.py:798]
{rank 0/128} MD step = 366400 step time: 00:00:00.308618 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:32:22,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 138.54 8357.4 15184 -6826.8 -6826.8 0.00045717 0.00045717 0.00053336 59100 2024-05-09 23:32:54,393 INFO [main.py:798]
{rank 0/128} MD step = 366500 step time: 00:00:00.342271 Performance: 33.006 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:33:10,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 140.33 8594.2 15381 -6786.6 -6786.6 0.00048098 0.00030478 0.00059051 59124 2024-05-09 23:33:49,352 INFO [main.py:798]
{rank 0/128} MD step = 366600 step time: 00:00:00.384430 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:34:09,617 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 140.4 8640.9 15389 -6747.6 -6747.6 0.00028573 0.00041907 0.00041907 59125 2024-05-09 23:34:42,815 INFO [main.py:798]
{rank 0/128} MD step = 366700 step time: 00:00:00.402265 Performance: 33.005 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:34:58,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 138.55 8373 15185 -6812.2 -6812.2 0.00038097 0.00030478 0.00030478 59144 2024-05-09 23:35:28,329 INFO [main.py:798]
{rank 0/128} MD step = 366800 step time: 00:00:00.336904 Performance: 33.006 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:35:41,331 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 140.35 8565.3 15383 -6817.7 -6817.7 0.00026668 0.00041907 0.00022858 59161 2024-05-09 23:36:15,105 INFO [main.py:798]
{rank 0/128} MD step = 366900 step time: 00:00:00.324736 Performance: 33.007 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:36:29,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 137.67 8214.7 15088 -6873.7 -6873.7 0.00022858 0.00030478 0.00053336 59210 2024-05-09 23:37:03,255 INFO [main.py:798]
{rank 0/128} MD step = 367000 step time: 00:00:00.366251 Performance: 33.008 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:37:16,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 141.18 8695.3 15473 -6777.7 -6777.7 0.00053336 0.00034288 0.00043812 59197 2024-05-09 23:37:50,960 INFO [main.py:798]
{rank 0/128} MD step = 367100 step time: 00:00:00.339574 Performance: 33.009 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:38:03,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 140.32 8578.6 15379 -6800.7 -6800.7 0.00041907 0.00030478 0.00045717 59209 2024-05-09 23:38:34,824 INFO [main.py:798]
{rank 0/128} MD step = 367200 step time: 00:00:00.300965 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:38:47,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 141.07 8587 15462 -6874.9 -6874.9 0.00028573 0.00030478 0.00032383 59245 2024-05-09 23:39:23,561 INFO [main.py:798]
{rank 0/128} MD step = 367300 step time: 00:00:00.295182 Performance: 33.011 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:39:37,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 140.03 8596.9 15347 -6750.3 -6750.3 0.00040955 0.00034288 0.00040002 59267 2024-05-09 23:40:09,887 INFO [main.py:798]
{rank 0/128} MD step = 367400 step time: 00:00:00.295330 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:40:26,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 141.63 8627.8 15523 -6894.8 -6894.8 0.00043812 0.00045717 0.00041907 59254 2024-05-09 23:41:03,648 INFO [main.py:798]
{rank 0/128} MD step = 367500 step time: 00:00:00.270582 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:41:15,874 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 138.06 8318.4 15131 -6812.8 -6812.8 0.00024763 0.00022858 0.00038097 59300 2024-05-09 23:41:51,451 INFO [main.py:798]
{rank 0/128} MD step = 367600 step time: 00:00:00.362798 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:42:09,215 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 139.98 8541.6 15342 -6800.1 -6800.1 0.00038097 0.00051431 0.00051431 59327 2024-05-09 23:42:47,647 INFO [main.py:798]
{rank 0/128} MD step = 367700 step time: 00:00:00.329039 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:43:03,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 139.91 8467.9 15334 -6866.6 -6866.6 0.00030478 0.00045717 0.00041907 59333 2024-05-09 23:43:37,489 INFO [main.py:798]
{rank 0/128} MD step = 367800 step time: 00:00:00.370360 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:43:51,228 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 139.9 8529.1 15334 -6804.4 -6804.4 0.00044764 0.00049527 0.00049527 59365 2024-05-09 23:44:25,675 INFO [main.py:798]
{rank 0/128} MD step = 367900 step time: 00:00:00.391489 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:44:38,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 141.83 8659.9 15545 -6884.7 -6884.7 0.00036193 0.00038097 0.00046669 59361 2024-05-09 23:45:11,147 INFO [main.py:798]
{rank 0/128} MD step = 368000 step time: 00:00:00.341471 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:45:27,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 139.83 8405.8 15326 -6919.8 -6919.8 0.00049527 0.00030478 0.00030478 59356 2024-05-09 23:46:00,468 INFO [main.py:798]
{rank 0/128} MD step = 368100 step time: 00:00:00.363339 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:46:15,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 140.35 8540.3 15382 -6842 -6842 0.00047622 0.00022858 0.00041907 59399 2024-05-09 23:46:53,292 INFO [main.py:798]
{rank 0/128} MD step = 368200 step time: 00:00:00.325412 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:47:03,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 139.08 8448.1 15243 -6795.2 -6795.2 0.00023811 0.00047622 0.0003905 59415 2024-05-09 23:47:35,095 INFO [main.py:798]
{rank 0/128} MD step = 368300 step time: 00:00:00.351135 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:47:50,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 139.27 8425.6 15264 -6838.8 -6838.8 0.00040955 0.00047622 0.00045717 59414 2024-05-09 23:48:19,106 INFO [main.py:798]
{rank 0/128} MD step = 368400 step time: 00:00:00.369028 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:48:39,806 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 142.88 8789.1 15660 -6870.5 -6870.5 0.00026668 0.00036193 0.00026668 59448 2024-05-09 23:49:12,344 INFO [main.py:798]
{rank 0/128} MD step = 368500 step time: 00:00:00.404531 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:49:26,647 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 140.7 8615.9 15421 -6805.5 -6805.5 0.00047622 0.00058099 0.00048098 59465 2024-05-09 23:49:57,249 INFO [main.py:798]
{rank 0/128} MD step = 368600 step time: 00:00:00.310663 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:50:15,353 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 140.31 8536.8 15378 -6841.6 -6841.6 0.00053336 0.00053336 0.00047622 59446 2024-05-09 23:50:45,319 INFO [main.py:798]
{rank 0/128} MD step = 368700 step time: 00:00:00.260300 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:51:38,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 138.46 8297.3 15175 -6877.7 -6877.7 0.00030478 0.00022858 0.00060956 59480 2024-05-09 23:52:12,068 INFO [main.py:798]
{rank 0/128} MD step = 368800 step time: 00:00:00.301093 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:52:25,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 139.48 8501.8 15287 -6785.4 -6785.4 0.00026668 0.00045717 0.00060956 59493 2024-05-09 23:53:00,116 INFO [main.py:798]
{rank 0/128} MD step = 368900 step time: 00:00:00.352912 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:53:26,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 138.82 8426.8 15214 -6787.6 -6787.6 0.00051431 0.00038097 0.00047622 59502 2024-05-09 23:53:56,897 INFO [main.py:798]
{rank 0/128} MD step = 369000 step time: 00:00:00.421359 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:54:15,654 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 142.33 8723.6 15599 -6875.6 -6875.6 0.00026668 0.00045717 0.0004286 59506 2024-05-09 23:54:47,820 INFO [main.py:798]
{rank 0/128} MD step = 369100 step time: 00:00:00.376691 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:55:07,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 139.61 8544.2 15301 -6757.2 -6757.2 0 0.00030478 0.00057146 59560 2024-05-09 23:55:38,962 INFO [main.py:798]
{rank 0/128} MD step = 369200 step time: 00:00:00.357339 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:56:03,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 138.73 8262.2 15205 -6943 -6943 0.00036193 0.00055241 0.00036193 59536 2024-05-09 23:56:41,474 INFO [main.py:798]
{rank 0/128} MD step = 369300 step time: 00:00:00.393820 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:56:53,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 140.78 8601.1 15429 -6828.2 -6828.2 0.00045717 0.00026668 0.00024763 59576 2024-05-09 23:57:29,602 INFO [main.py:798]
{rank 0/128} MD step = 369400 step time: 00:00:00.334328 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 23:57:47,484 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 137.81 8199.1 15104 -6905.1 -6905.1 0.00045717 0.00028573 0.00045717 59564 2024-05-09 23:58:19,455 INFO [main.py:798]
{rank 0/128} MD step = 369500 step time: 00:00:00.326379 Performance: 33.013 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:58:33,656 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 140.32 8598.5 15380 -6781.1 -6781.1 0.00040002 0.00030478 0.00060956 59583 2024-05-09 23:59:02,998 INFO [main.py:798]
{rank 0/128} MD step = 369600 step time: 00:00:00.278333 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:59:13,270 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 140.13 8537.2 15358 -6820.7 -6820.7 0.00051431 0.00026668 0.00053336 59604 2024-05-09 23:59:43,444 INFO [main.py:798]
{rank 0/128} MD step = 369700 step time: 00:00:00.364318 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 23:59:54,455 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 141.18 8737.3 15474 -6736.7 -6736.7 0.00050479 0.00030478 0.00048574 59620 2024-05-10 00:00:35,222 INFO [main.py:798]
{rank 0/128} MD step = 369800 step time: 00:00:00.289920 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:00:49,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 138.96 8368 15230 -6862.3 -6862.3 0.00045717 0.00022858 0.00053336 59639 2024-05-10 00:01:20,675 INFO [main.py:798]
{rank 0/128} MD step = 369900 step time: 00:00:00.289750 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:01:37,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 140.22 8505.3 15368 -6862.9 -6862.9 0.00053336 0.00030002 0.00045717 59676 2024-05-10 00:02:09,500 INFO [main.py:798]
{rank 0/128} MD step = 370000 step time: 00:00:00.277350 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:02:21,050 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 142.41 8793.2 15608 -6815.2 -6815.2 0.00041907 0.00047622 0.0007048 59691 2024-05-10 00:02:55,956 INFO [main.py:798]
{rank 0/128} MD step = 370100 step time: 00:00:00.300183 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:03:09,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 141.57 8617.5 15517 -6899.1 -6899.1 0.00054289 0.00028573 0.00049527 59693 2024-05-10 00:03:45,038 INFO [main.py:798]
{rank 0/128} MD step = 370200 step time: 00:00:00.321934 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:03:57,564 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 138.34 8266.8 15162 -6895.4 -6895.4 0.00060956 0.00051431 0.00040002 59710 2024-05-10 00:04:27,538 INFO [main.py:798]
{rank 0/128} MD step = 370300 step time: 00:00:00.254978 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:05:05,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 140.08 8547.7 15353 -6805.6 -6805.6 0.00061908 0.00025716 0.00034288 59747 2024-05-10 00:05:37,041 INFO [main.py:798]
{rank 0/128} MD step = 370400 step time: 00:00:00.287684 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:06:38,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 139.41 8480.9 15279 -6798.2 -6798.2 0.00030478 0.00049527 0.00049527 59758 2024-05-10 00:07:09,681 INFO [main.py:798]
{rank 0/128} MD step = 370500 step time: 00:00:00.332452 Performance: 33.012 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 00:07:22,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 140.87 8543.3 15439 -6895.7 -6895.7 0.00051431 0.00030478 0.00049527 59756 2024-05-10 00:07:56,654 INFO [main.py:798]
{rank 0/128} MD step = 370600 step time: 00:00:00.366543 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-10 00:08:14,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 142.29 8732.4 15595 -6862.8 -6862.8 0.00025716 9.5243e-05 0.00045717 59761 2024-05-10 00:08:45,306 INFO [main.py:798]
{rank 0/128} MD step = 370700 step time: 00:00:00.339553 Performance: 33.014 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:09:01,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 138.01 8166.4 15126 -6959.9 -6959.9 0.00041907 0.00024763 0.00045717 59803 2024-05-10 00:09:30,470 INFO [main.py:798]
{rank 0/128} MD step = 370800 step time: 00:00:00.291096 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:09:46,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 141.8 8680.3 15541 -6861.1 -6861.1 0.00057146 0.00045717 0.00053336 59816 2024-05-10 00:10:20,609 INFO [main.py:798]
{rank 0/128} MD step = 370900 step time: 00:00:00.295403 Performance: 33.015 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:10:39,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 141.87 8712.6 15549 -6836.4 -6836.4 0.00021906 0.00045717 0.00037145 59843 2024-05-10 00:11:10,475 INFO [main.py:798]
{rank 0/128} MD step = 371000 step time: 00:00:00.302500 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:11:24,315 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 139.32 8390.5 15269 -6878.7 -6878.7 0.00057146 0.00041907 0.00054765 59867 2024-05-10 00:11:56,456 INFO [main.py:798]
{rank 0/128} MD step = 371100 step time: 00:00:00.291182 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:12:15,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 139.76 8577.9 15318 -6740.1 -6740.1 0.00019049 0.00020954 0.00060956 59854 2024-05-10 00:12:50,159 INFO [main.py:798]
{rank 0/128} MD step = 371200 step time: 00:00:00.326097 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:13:06,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 140.82 8566.4 15434 -6867.4 -6867.4 0.00049527 0.00044764 0.00047622 59850 2024-05-10 00:13:39,934 INFO [main.py:798]
{rank 0/128} MD step = 371300 step time: 00:00:00.290668 Performance: 33.017 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:13:53,419 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 139.25 8465.8 15263 -6796.8 -6796.8 0.00026668 0.00030478 0.00034288 59861 2024-05-10 00:14:27,077 INFO [main.py:798]
{rank 0/128} MD step = 371400 step time: 00:00:00.317759 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:14:39,867 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 138.95 8375 15229 -6854.4 -6854.4 0.00034288 0.00028573 0.00051431 59862 2024-05-10 00:15:17,859 INFO [main.py:798]
{rank 0/128} MD step = 371500 step time: 00:00:00.385366 Performance: 33.018 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:15:31,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 141.28 8609.7 15484 -6874.6 -6874.6 0.00032383 0.0003905 0.00049527 59880 2024-05-10 00:16:02,992 INFO [main.py:798]
{rank 0/128} MD step = 371600 step time: 00:00:00.309691 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:16:15,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 140.77 8665.8 15428 -6762.4 -6762.4 0.00045717 0.00022858 0.00060956 59913 2024-05-10 00:16:58,078 INFO [main.py:798]
{rank 0/128} MD step = 371700 step time: 00:00:00.366495 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:17:14,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 139.73 8437.5 15315 -6877.4 -6877.4 0.00030478 0.00025716 0.00053336 59935 2024-05-10 00:17:48,907 INFO [main.py:798]
{rank 0/128} MD step = 371800 step time: 00:00:00.355585 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:18:01,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 139.79 8399.6 15321 -6921.1 -6921.1 0.00049527 0.00040002 0.00038097 59923 2024-05-10 00:18:36,603 INFO [main.py:798]
{rank 0/128} MD step = 371900 step time: 00:00:00.368985 Performance: 33.020 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:18:51,087 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 140.14 8533.1 15360 -6826.9 -6826.9 0.00024763 0.00041907 0.00040002 59945 2024-05-10 00:19:22,773 INFO [main.py:798]
{rank 0/128} MD step = 372000 step time: 00:00:00.376204 Performance: 33.021 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:19:39,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 138.8 8341.8 15213 -6871.1 -6871.1 0.00022858 0.00024763 0.00068575 59976 2024-05-10 00:20:11,770 INFO [main.py:798]
{rank 0/128} MD step = 372100 step time: 00:00:00.396246 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:20:27,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 139.32 8407.3 15269 -6861.8 -6861.8 0.00045717 0.00027621 0.00032383 59985 2024-05-10 00:20:57,488 INFO [main.py:798]
{rank 0/128} MD step = 372200 step time: 00:00:00.368509 Performance: 33.023 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:21:08,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 141.19 8670.7 15475 -6804.3 -6804.3 0.00045717 0.00040002 0.00045717 59999 2024-05-10 00:21:39,711 INFO [main.py:798]
{rank 0/128} MD step = 372300 step time: 00:00:00.292346 Performance: 33.025 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:21:59,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 140.82 8596.5 15434 -6837.2 -6837.2 0.00030478 0.00053336 0.00024763 59988 2024-05-10 00:22:31,357 INFO [main.py:798]
{rank 0/128} MD step = 372400 step time: 00:00:00.412119 Performance: 33.025 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:22:48,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 138.23 8265.4 15150 -6884.8 -6884.8 0.00038097 0.00053336 0.00057146 60036 2024-05-10 00:23:16,334 INFO [main.py:798]
{rank 0/128} MD step = 372500 step time: 00:00:00.280664 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:23:30,624 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 140.96 8544.2 15450 -6905.6 -6905.6 0.00030478 0.00047622 0.00040955 60059 2024-05-10 00:24:05,598 INFO [main.py:798]
{rank 0/128} MD step = 372600 step time: 00:00:00.259201 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:24:25,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 140.88 8559.2 15441 -6881.3 -6881.3 0.00034288 0.00049527 0.00045717 60073 2024-05-10 00:25:01,954 INFO [main.py:798]
{rank 0/128} MD step = 372700 step time: 00:00:00.337427 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:25:15,187 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 142.07 8707.3 15572 -6864.2 -6864.2 0.00040002 0.00034288 0.00025716 60098 2024-05-10 00:25:49,061 INFO [main.py:798]
{rank 0/128} MD step = 372800 step time: 00:00:00.332026 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:26:02,109 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 136.54 8114.5 14964 -6850 -6850 0.00030478 0.00022858 0.00053336 60105 2024-05-10 00:26:39,694 INFO [main.py:798]
{rank 0/128} MD step = 372900 step time: 00:00:00.323869 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:26:51,005 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 140.59 8597.2 15409 -6811.5 -6811.5 0.00038097 0.0003524 0.0007048 60122 2024-05-10 00:27:32,566 INFO [main.py:798]
{rank 0/128} MD step = 373000 step time: 00:00:00.293554 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:27:53,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 138.88 8377.9 15222 -6843.7 -6843.7 0.00043812 0.00038097 0.00047622 60145 2024-05-10 00:28:27,707 INFO [main.py:798]
{rank 0/128} MD step = 373100 step time: 00:00:00.301129 Performance: 33.026 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:28:40,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 139.79 8413.7 15321 -6907.6 -6907.6 0.00043812 0.0003905 0.00030478 60157 2024-05-10 00:29:17,354 INFO [main.py:798]
{rank 0/128} MD step = 373200 step time: 00:00:00.329177 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:29:32,451 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 139 8344.5 15235 -6890.3 -6890.3 0.00057146 0.00036193 0.00059051 60163 2024-05-10 00:30:06,444 INFO [main.py:798]
{rank 0/128} MD step = 373300 step time: 00:00:00.346479 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:30:22,481 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 139.14 8334.6 15250 -6915.1 -6915.1 0.00028573 0.00055241 0.00053336 60183 2024-05-10 00:30:53,367 INFO [main.py:798]
{rank 0/128} MD step = 373400 step time: 00:00:00.375906 Performance: 33.028 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:31:07,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 139.63 8455.9 15304 -6848.1 -6848.1 0.00034288 0.00027621 0.00065718 60193 2024-05-10 00:31:35,211 INFO [main.py:798]
{rank 0/128} MD step = 373500 step time: 00:00:00.302788 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:31:53,873 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 142.87 8786.7 15659 -6871.9 -6871.9 0.00034288 0.00044764 0.00049527 60212 2024-05-10 00:32:24,363 INFO [main.py:798]
{rank 0/128} MD step = 373600 step time: 00:00:00.290641 Performance: 33.031 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:32:41,313 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 139.95 8450.5 15339 -6888.1 -6888.1 0.00030478 0.00032383 0.00063813 60217 2024-05-10 00:33:15,066 INFO [main.py:798]
{rank 0/128} MD step = 373700 step time: 00:00:00.384732 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:33:30,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 140.3 8470.8 15377 -6905.9 -6905.9 0.00030478 0.00030478 0.00049527 60236 2024-05-10 00:33:58,660 INFO [main.py:798]
{rank 0/128} MD step = 373800 step time: 00:00:00.360138 Performance: 33.032 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:34:12,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 139.92 8484.3 15336 -6851.3 -6851.3 0.00041907 0.00016191 0.00057146 60266 2024-05-10 00:34:43,921 INFO [main.py:798]
{rank 0/128} MD step = 373900 step time: 00:00:00.282433 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:34:58,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 140.04 8473.8 15349 -6874.9 -6874.9 0.00047622 0.00045717 0.00053336 60251 2024-05-10 00:35:31,355 INFO [main.py:798]
{rank 0/128} MD step = 374000 step time: 00:00:00.305334 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:35:44,206 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 142.32 8807.2 15599 -6791.3 -6791.3 0.00055241 0.00034288 0.00041907 60315 2024-05-10 00:36:20,145 INFO [main.py:798]
{rank 0/128} MD step = 374100 step time: 00:00:00.379419 Performance: 33.035 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:36:33,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 140.04 8524.2 15348 -6824.1 -6824.1 0.00038097 0.00043812 0.00060956 60301 2024-05-10 00:37:04,742 INFO [main.py:798]
{rank 0/128} MD step = 374200 step time: 00:00:00.288115 Performance: 33.036 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:38:01,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 139.82 8427.5 15325 -6897.3 -6897.3 0.00030478 0.00026668 0.00045717 60351 2024-05-10 00:38:36,227 INFO [main.py:798]
{rank 0/128} MD step = 374300 step time: 00:00:00.334017 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:38:52,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 138.89 8406.8 15222 -6815.5 -6815.5 0.00038097 0.00021906 0.00040955 60345 2024-05-10 00:39:27,282 INFO [main.py:798]
{rank 0/128} MD step = 374400 step time: 00:00:00.327458 Performance: 33.030 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-10 00:39:34,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 139.53 8395.8 15293 -6897.4 -6897.4 0.00034288 0.00020954 0.00045717 60364 2024-05-10 00:40:11,604 INFO [main.py:798]
{rank 0/128} MD step = 374500 step time: 00:00:00.340142 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:40:22,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 140.14 8434 15360 -6926 -6926 0.00026668 0.00040002 0.00049527 60388 2024-05-10 00:40:55,670 INFO [main.py:798]
{rank 0/128} MD step = 374600 step time: 00:00:00.345164 Performance: 33.033 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:41:08,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 138.36 8317.6 15165 -6847 -6847 0.00030478 0.00049527 0.00057146 60411 2024-05-10 00:41:41,403 INFO [main.py:798]
{rank 0/128} MD step = 374700 step time: 00:00:00.363692 Performance: 33.034 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:41:52,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 140.31 8631.1 15378 -6747 -6747 0.00045717 0.00024763 0.00053336 60419 2024-05-10 00:42:27,299 INFO [main.py:798]
{rank 0/128} MD step = 374800 step time: 00:00:00.356464 Performance: 33.035 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-10 00:42:39,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 139.42 8461.6 15280 -6818.9 -6818.9 0.00045717 0.00053336 0.00043336 60439 2024-05-10 00:43:07,559 INFO [main.py:798]
{rank 0/128} MD step = 374900 step time: 00:00:00.282541 Performance: 33.037 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:43:19,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 140.6 8616.1 15410 -6793.6 -6793.6 0.00034288 0.00041907 0.00045717 60449 2024-05-10 00:43:50,599 INFO [main.py:798]
{rank 0/128} MD step = 375000 step time: 00:00:00.296058 Performance: 33.038 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:44:02,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 139.17 8407.5 15253 -6846 -6846 0.00041907 0.00046669 0.00040002 60491 2024-05-10 00:44:39,963 INFO [main.py:798]
{rank 0/128} MD step = 375100 step time: 00:00:00.329606 Performance: 33.039 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:44:53,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 139.89 8426.8 15332 -6905.2 -6905.2 0.00045717 0.00032383 0.00038097 60506 2024-05-10 00:45:25,720 INFO [main.py:798]
{rank 0/128} MD step = 375200 step time: 00:00:00.310629 Performance: 33.040 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:45:44,145 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 137.65 8269.6 15087 -6817 -6817 0.00026668 0.00036193 0.00057146 60499 2024-05-10 00:46:16,642 INFO [main.py:798]
{rank 0/128} MD step = 375300 step time: 00:00:00.404242 Performance: 33.040 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:46:29,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 137.65 8294.6 15087 -6792.3 -6792.3 0.0003905 0.00026668 0.00053336 60521 2024-05-10 00:47:02,646 INFO [main.py:798]
{rank 0/128} MD step = 375400 step time: 00:00:00.414068 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:47:22,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 138.93 8433.5 15227 -6793.5 -6793.5 0.00049527 0.00041907 0.00060956 60546 2024-05-10 00:47:56,649 INFO [main.py:798]
{rank 0/128} MD step = 375500 step time: 00:00:00.373401 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:48:10,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 139.44 8400 15283 -6882.7 -6882.7 0.00057146 0.00038097 0.00045717 60534 2024-05-10 00:48:40,361 INFO [main.py:798]
{rank 0/128} MD step = 375600 step time: 00:00:00.304857 Performance: 33.042 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:48:57,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 139.43 8502.7 15282 -6778.9 -6778.9 0.00037145 0.00045717 0.00076195 60579 2024-05-10 00:49:30,101 INFO [main.py:798]
{rank 0/128} MD step = 375700 step time: 00:00:00.365079 Performance: 33.043 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:49:42,585 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 141.23 8587.7 15479 -6891 -6891 0.00053336 0.00032383 0.00055241 60569 2024-05-10 00:50:14,417 INFO [main.py:798]
{rank 0/128} MD step = 375800 step time: 00:00:00.368477 Performance: 33.044 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:50:27,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 140.7 8569.1 15421 -6851.5 -6851.5 0.00058099 0.00043812 0.00060956 60592 2024-05-10 00:50:58,049 INFO [main.py:798]
{rank 0/128} MD step = 375900 step time: 00:00:00.311594 Performance: 33.046 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:51:11,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 138.92 8471.3 15226 -6754.6 -6754.6 0.00022858 0.00049527 0.00049527 60639 2024-05-10 00:51:43,084 INFO [main.py:798]
{rank 0/128} MD step = 376000 step time: 00:00:00.302882 Performance: 33.047 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-10 00:51:54,983 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 138.89 8395.1 15223 -6827.8 -6827.8 0.00034288 0.00038097 0.00055241 60639 2024-05-10 00:52:28,339 INFO [main.py:798]
{rank 0/128} MD step = 376100 step time: 00:00:00.293132 Performance: 33.048 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:52:43,587 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 138.5 8296.5 15180 -6883.1 -6883.1 0.00038097 0.00049527 0.0004286 60672 2024-05-10 00:53:18,782 INFO [main.py:798]
{rank 0/128} MD step = 376200 step time: 00:00:00.299531 Performance: 33.048 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:53:31,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 138.93 8330.5 15227 -6896.5 -6896.5 0.00057146 0.00043336 0.00062861 60656 2024-05-10 00:54:01,084 INFO [main.py:798]
{rank 0/128} MD step = 376300 step time: 00:00:00.257539 Performance: 33.050 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:54:15,452 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 140.95 8648.9 15449 -6799.7 -6799.7 0.00030478 0.00041907 0.00051431 60699 2024-05-10 00:54:50,262 INFO [main.py:798]
{rank 0/128} MD step = 376400 step time: 00:00:00.333705 Performance: 33.051 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:55:03,159 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 142.16 8736.7 15581 -6844.1 -6844.1 0.00041907 0.00045717 0.00047622 60693 2024-05-10 00:55:40,501 INFO [main.py:798]
{rank 0/128} MD step = 376500 step time: 00:00:00.341356 Performance: 33.051 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:55:54,186 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 139.16 8427.7 15252 -6824.4 -6824.4 0.00034288 0.00026668 0.00051431 60714 2024-05-10 00:56:26,161 INFO [main.py:798]
{rank 0/128} MD step = 376600 step time: 00:00:00.400420 Performance: 33.052 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:56:38,967 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 138.61 8394.7 15192 -6797.1 -6797.1 0.00049527 0.00038097 0.00049527 60729 2024-05-10 00:57:12,077 INFO [main.py:798]
{rank 0/128} MD step = 376700 step time: 00:00:00.296981 Performance: 33.053 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:57:21,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 141.52 8663.3 15511 -6847.4 -6847.4 0.00032383 0.00011429 0.00045717 60738 2024-05-10 00:57:58,283 INFO [main.py:798]
{rank 0/128} MD step = 376800 step time: 00:00:00.306789 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:58:15,599 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 138.86 8344 15219 -6875.1 -6875.1 0.00049527 0.00022858 0.00030478 60750 2024-05-10 00:58:48,575 INFO [main.py:798]
{rank 0/128} MD step = 376900 step time: 00:00:00.304992 Performance: 33.054 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:59:03,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 138.82 8416.2 15214 -6798.2 -6798.2 0.00026668 0.00036193 0.00045717 60790 2024-05-10 00:59:31,530 INFO [main.py:798]
{rank 0/128} MD step = 377000 step time: 00:00:00.295843 Performance: 33.056 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 00:59:44,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 140.67 8515.5 15417 -6901.7 -6901.7 0.00057146 0.00038097 0.00049527 60780 2024-05-10 01:00:17,676 INFO [main.py:798]
{rank 0/128} MD step = 377100 step time: 00:00:00.287750 Performance: 33.057 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:00:33,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 139.84 8499.3 15327 -6827.8 -6827.8 0.00026668 0.00034288 0.00032383 60820 2024-05-10 01:01:06,257 INFO [main.py:798]
{rank 0/128} MD step = 377200 step time: 00:00:00.308945 Performance: 33.058 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:01:25,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 140.49 8496.8 15398 -6900.8 -6900.8 0.00020954 0.00026668 0.00047622 60810 2024-05-10 01:02:01,911 INFO [main.py:798]
{rank 0/128} MD step = 377300 step time: 00:00:00.311648 Performance: 33.057 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:02:14,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 139.63 8499.1 15304 -6804.8 -6804.8 0 0.00032383 0.00049527 60826 2024-05-10 01:02:48,081 INFO [main.py:798]
{rank 0/128} MD step = 377400 step time: 00:00:00.370453 Performance: 33.058 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:03:01,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 139.53 8533.7 15293 -6759.4 -6759.4 0.00049527 0.00036193 0.00038097 60860 2024-05-10 01:03:35,844 INFO [main.py:798]
{rank 0/128} MD step = 377500 step time: 00:00:00.354576 Performance: 33.059 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:03:50,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 140.4 8594.4 15388 -6793.9 -6793.9 0.00049527 0.00041907 0.00053336 60877 2024-05-10 01:04:19,325 INFO [main.py:798]
{rank 0/128} MD step = 377600 step time: 00:00:00.269505 Performance: 33.060 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:04:40,729 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 138.11 8261.3 15138 -6876.3 -6876.3 0.00030478 0.00034288 0.00030478 60878 2024-05-10 01:05:17,308 INFO [main.py:798]
{rank 0/128} MD step = 377700 step time: 00:00:00.307734 Performance: 33.059 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:05:33,899 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 141.77 8686.1 15539 -6852.4 -6852.4 0.00040955 0.00045717 0.00045717 60904 2024-05-10 01:06:04,785 INFO [main.py:798]
{rank 0/128} MD step = 377800 step time: 00:00:00.297076 Performance: 33.060 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:06:20,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 142.14 8648.7 15579 -6930.2 -6930.2 0.00043812 0.00041907 0.00057146 60909 2024-05-10 01:06:51,246 INFO [main.py:798]
{rank 0/128} MD step = 377900 step time: 00:00:00.283782 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:07:05,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 141.11 8539 15466 -6926.9 -6926.9 7.6195e-05 0.00043812 0.00045717 60902 2024-05-10 01:07:38,124 INFO [main.py:798]
{rank 0/128} MD step = 378000 step time: 00:00:00.277457 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:07:50,244 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 139.98 8584 15342 -6758 -6758 0.00048574 0.00040002 0.00034288 60946 2024-05-10 01:08:29,845 INFO [main.py:798]
{rank 0/128} MD step = 378100 step time: 00:00:00.274670 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:08:49,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 138.69 8400.7 15201 -6799.9 -6799.9 0.00022858 0.00041907 0.00058099 60972 2024-05-10 01:09:28,307 INFO [main.py:798]
{rank 0/128} MD step = 378200 step time: 00:00:00.334735 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:09:42,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 141.61 8697.3 15521 -6823.2 -6823.2 0.00046669 0.00029525 0.00053336 60967 2024-05-10 01:10:11,271 INFO [main.py:798]
{rank 0/128} MD step = 378300 step time: 00:00:00.275206 Performance: 33.063 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:10:24,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 139.15 8366.2 15251 -6884.4 -6884.4 0.00036193 0.00030478 0.00051431 60966 2024-05-10 01:10:57,153 INFO [main.py:798]
{rank 0/128} MD step = 378400 step time: 00:00:00.296778 Performance: 33.064 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:11:11,018 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 138.82 8419.9 15215 -6794.9 -6794.9 0.00033335 0.00022858 0.00062861 61003 2024-05-10 01:11:44,460 INFO [main.py:798]
{rank 0/128} MD step = 378500 step time: 00:00:00.307674 Performance: 33.065 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:12:16,425 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 139.49 8455.6 15288 -6832.4 -6832.4 0.00049527 0.00030478 0.00038097 61010 2024-05-10 01:12:49,515 INFO [main.py:798]
{rank 0/128} MD step = 378600 step time: 00:00:00.303519 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:13:10,233 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 140.51 8524.1 15401 -6876.5 -6876.5 0.00022858 0.00038097 0.0004286 61004 2024-05-10 01:13:44,171 INFO [main.py:798]
{rank 0/128} MD step = 378700 step time: 00:00:00.348130 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:14:04,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 140.62 8543.6 15412 -6868.1 -6868.1 0.00049527 0.00036193 0.00049527 61035 2024-05-10 01:14:36,711 INFO [main.py:798]
{rank 0/128} MD step = 378800 step time: 00:00:00.306703 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:14:57,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 142.76 8776.2 15647 -6870.3 -6870.3 0.00013334 0.00024763 0.00036193 61073 2024-05-10 01:15:28,969 INFO [main.py:798]
{rank 0/128} MD step = 378900 step time: 00:00:00.331793 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:15:47,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 138.95 8373.7 15229 -6855.2 -6855.2 0.00053336 0.00052384 0.00051431 61083 2024-05-10 01:16:24,929 INFO [main.py:798]
{rank 0/128} MD step = 379000 step time: 00:00:00.317128 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:16:40,533 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 142.42 8748.9 15610 -6860.6 -6860.6 0.00053336 0.00030478 0.00038097 61107 2024-05-10 01:17:13,086 INFO [main.py:798]
{rank 0/128} MD step = 379100 step time: 00:00:00.309056 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:17:30,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 141.29 8624.7 15485 -6860.8 -6860.8 0.00026668 0.00060956 0.00045717 61121 2024-05-10 01:18:05,801 INFO [main.py:798]
{rank 0/128} MD step = 379200 step time: 00:00:00.333014 Performance: 33.062 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:18:20,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 141.25 8653.2 15481 -6827.6 -6827.6 0.00034288 0.00034288 0.00047146 61115 2024-05-10 01:18:54,238 INFO [main.py:798]
{rank 0/128} MD step = 379300 step time: 00:00:00.368763 Performance: 33.063 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:19:10,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 138.69 8313.6 15200 -6886.5 -6886.5 0.00053336 0.00021906 0.00062861 61131 2024-05-10 01:19:43,061 INFO [main.py:798]
{rank 0/128} MD step = 379400 step time: 00:00:00.340772 Performance: 33.063 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:19:56,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 138.28 8391.5 15155 -6763.7 -6763.7 0.00038097 0.00046669 0.00049527 61166 2024-05-10 01:20:27,772 INFO [main.py:798]
{rank 0/128} MD step = 379500 step time: 00:00:00.302308 Performance: 33.064 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:20:41,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 139.68 8479.2 15309 -6829.6 -6829.6 0.00030478 0.00032383 0.00053336 61170 2024-05-10 01:21:16,841 INFO [main.py:798]
{rank 0/128} MD step = 379600 step time: 00:00:00.352824 Performance: 33.065 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-10 01:21:25,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 139.58 8496.8 15298 -6801.3 -6801.3 0.00028573 0.00015239 0.00053336 61187 2024-05-10 01:22:02,226 INFO [main.py:798]
{rank 0/128} MD step = 379700 step time: 00:00:00.351563 Performance: 33.066 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:22:16,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 139.85 8540.5 15328 -6787.1 -6787.1 0.00030478 0.00045717 0.00038097 61202 2024-05-10 01:22:49,949 INFO [main.py:798]
{rank 0/128} MD step = 379800 step time: 00:00:00.362517 Performance: 33.067 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:23:02,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 138.97 8375.7 15231 -6855.7 -6855.7 0.00045717 0.00062861 0.00051431 61213 2024-05-10 01:23:32,367 INFO [main.py:798]
{rank 0/128} MD step = 379900 step time: 00:00:00.356951 Performance: 33.068 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:23:47,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 140.87 8581.8 15440 -6857.8 -6857.8 0.00032383 0.00030478 0.00040002 61219 2024-05-10 01:24:15,716 INFO [main.py:798]
{rank 0/128} MD step = 380000 step time: 00:00:00.360434 Performance: 33.070 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:24:32,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 139.98 8506.9 15342 -6835 -6835 0.00041907 0.00026668 0.00040955 61247 2024-05-10 01:25:05,624 INFO [main.py:798]
{rank 0/128} MD step = 380100 step time: 00:00:00.306424 Performance: 33.070 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:25:20,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 140.12 8593.7 15358 -6764.2 -6764.2 0.00038097 0.00045717 0.00041907 61276 2024-05-10 01:25:53,556 INFO [main.py:798]
{rank 0/128} MD step = 380200 step time: 00:00:00.276751 Performance: 33.071 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:26:10,016 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 140.03 8508.9 15348 -6838.7 -6838.7 0.00047622 0.00028573 0.00040002 61273 2024-05-10 01:26:38,019 INFO [main.py:798]
{rank 0/128} MD step = 380300 step time: 00:00:00.255251 Performance: 33.072 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:26:51,615 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 139.48 8390.4 15287 -6896.7 -6896.7 0.00045717 0.00032383 0.00045717 61314 2024-05-10 01:27:24,218 INFO [main.py:798]
{rank 0/128} MD step = 380400 step time: 00:00:00.254308 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:27:37,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 138.21 8310.6 15148 -6837.8 -6837.8 0.00041907 0.00030478 0.00048574 61301 2024-05-10 01:28:12,472 INFO [main.py:798]
{rank 0/128} MD step = 380500 step time: 00:00:00.301452 Performance: 33.074 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:28:31,240 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 138.92 8414.1 15226 -6811.7 -6811.7 0.00046669 0.00026668 0.00068575 61325 2024-05-10 01:29:09,876 INFO [main.py:798]
{rank 0/128} MD step = 380600 step time: 00:00:00.303702 Performance: 33.073 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:29:24,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 140.02 8456.3 15346 -6890.1 -6890.1 0.00060003 0.00034288 0.00042383 61326 2024-05-10 01:29:56,075 INFO [main.py:798]
{rank 0/128} MD step = 380700 step time: 00:00:00.313405 Performance: 33.074 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:30:11,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 139.39 8511.1 15277 -6766 -6766 0.00045717 0.00034288 0.00051431 61341 2024-05-10 01:30:42,940 INFO [main.py:798]
{rank 0/128} MD step = 380800 step time: 00:00:00.320867 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:30:56,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 138.62 8385.3 15193 -6808 -6808 0.00043812 0.00053336 0.00040002 61349 2024-05-10 01:31:26,568 INFO [main.py:798]
{rank 0/128} MD step = 380900 step time: 00:00:00.260005 Performance: 33.077 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:31:45,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 140.57 8597.3 15407 -6809.6 -6809.6 0.00038097 0.00040002 0.00053336 61391 2024-05-10 01:32:19,249 INFO [main.py:798]
{rank 0/128} MD step = 381000 step time: 00:00:00.345768 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:32:41,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 140.56 8503.5 15406 -6902.3 -6902.3 0.00032383 0.00038097 0.00049527 61394 2024-05-10 01:33:11,962 INFO [main.py:798]
{rank 0/128} MD step = 381100 step time: 00:00:00.345666 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:33:32,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 137.05 8117.6 15020 -6902.7 -6902.7 0.00055241 0.00050479 0.00034288 61428 2024-05-10 01:34:04,838 INFO [main.py:798]
{rank 0/128} MD step = 381200 step time: 00:00:00.365998 Performance: 33.076 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:34:21,821 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 139.47 8451.5 15286 -6834.9 -6834.9 0.00038097 0.00043336 0.00049527 61439 2024-05-10 01:34:52,133 INFO [main.py:798]
{rank 0/128} MD step = 381300 step time: 00:00:00.303302 Performance: 33.077 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:35:04,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 142.41 8668.1 15608 -6940.4 -6940.4 0.00045717 0.00038097 0.00049527 61452 2024-05-10 01:35:41,770 INFO [main.py:798]
{rank 0/128} MD step = 381400 step time: 00:00:00.264392 Performance: 33.078 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:35:57,344 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 139.11 8416.4 15247 -6830.7 -6830.7 0.00038097 0.00038097 0.00049527 61473 2024-05-10 01:36:29,649 INFO [main.py:798]
{rank 0/128} MD step = 381500 step time: 00:00:00.269661 Performance: 33.078 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:36:50,523 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 139.57 8382 15297 -6914.8 -6914.8 0.00019049 0.00045717 0.00055241 61464 2024-05-10 01:37:19,410 INFO [main.py:798]
{rank 0/128} MD step = 381600 step time: 00:00:00.318096 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:37:36,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 140.17 8587 15363 -6775.9 -6775.9 0.00057146 0.00032383 0.00049527 61464 2024-05-10 01:38:09,550 INFO [main.py:798]
{rank 0/128} MD step = 381700 step time: 00:00:00.302993 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:38:24,280 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 141.06 8728.8 15460 -6731.3 -6731.3 0.00045717 0.00038097 0.00055241 61496 2024-05-10 01:38:57,541 INFO [main.py:798]
{rank 0/128} MD step = 381800 step time: 00:00:00.282078 Performance: 33.080 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:39:09,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 138.88 8442.6 15222 -6779 -6779 0.00038097 0.00051431 0.0003905 61494 2024-05-10 01:39:44,632 INFO [main.py:798]
{rank 0/128} MD step = 381900 step time: 00:00:00.357024 Performance: 33.081 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:40:00,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 139.78 8493.2 15320 -6826.9 -6826.9 0.00036193 0.00036193 0.00034288 61494 2024-05-10 01:40:32,273 INFO [main.py:798]
{rank 0/128} MD step = 382000 step time: 00:00:00.347074 Performance: 33.081 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-10 01:41:02,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 139.42 8418.4 15281 -6862.7 -6862.7 0.00043812 0.00057146 0.00060956 61519 2024-05-10 01:41:38,643 INFO [main.py:798]
{rank 0/128} MD step = 382100 step time: 00:00:00.327965 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:41:53,815 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 137.87 8187.7 15111 -6923.6 -6923.6 0.00019049 0.00040002 0.00030478 61546 2024-05-10 01:42:26,809 INFO [main.py:798]
{rank 0/128} MD step = 382200 step time: 00:00:00.365933 Performance: 33.080 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:42:45,290 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 140.27 8467.2 15374 -6906.8 -6906.8 0.00055241 0.00034288 0.00049527 61569 2024-05-10 01:43:15,846 INFO [main.py:798]
{rank 0/128} MD step = 382300 step time: 00:00:00.329453 Performance: 33.080 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-10 01:43:36,511 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 140.02 8498.8 15346 -6847.4 -6847.4 0.00026668 0.00038097 0.00045717 61582 2024-05-10 01:44:05,154 INFO [main.py:798]
{rank 0/128} MD step = 382400 step time: 00:00:00.352509 Performance: 33.081 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-10 01:44:20,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 139.41 8373 15280 -6906.9 -6906.9 0.00026668 0.00034288 0.00030478 61592 2024-05-10 01:44:55,179 INFO [main.py:798]
{rank 0/128} MD step = 382500 step time: 00:00:00.342545 Performance: 33.081 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-10 01:45:08,488 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 143.02 8839.1 15675 -6835.7 -6835.7 0.00045717 0.00032383 0.00057146 61602 2024-05-10 01:45:43,177 INFO [main.py:798]
{rank 0/128} MD step = 382600 step time: 00:00:00.387654 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-10 01:45:56,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 139.32 8484.4 15270 -6785.5 -6785.5 0.00026668 0.00022858 0.00068575 61633 2024-05-10 01:46:28,467 INFO [main.py:798]
{rank 0/128} MD step = 382700 step time: 00:00:00.360056 Performance: 33.083 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:46:43,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 136.57 8170.7 14968 -6797.3 -6797.3 0.00041907 0.00041907 0.00038097 61663 2024-05-10 01:47:15,418 INFO [main.py:798]
{rank 0/128} MD step = 382800 step time: 00:00:00.403048 Performance: 33.084 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:47:28,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 139.11 8440.4 15247 -6806.3 -6806.3 0.00043812 0.00038097 0.00041907 61669 2024-05-10 01:48:00,399 INFO [main.py:798]
{rank 0/128} MD step = 382900 step time: 00:00:00.284918 Performance: 33.085 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:48:18,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 139.34 8440.5 15272 -6831.5 -6831.5 0.00032383 0.00022858 0.00053336 61702 2024-05-10 01:48:48,984 INFO [main.py:798]
{rank 0/128} MD step = 383000 step time: 00:00:00.270738 Performance: 33.086 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:49:06,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 139.8 8518.1 15322 -6803.9 -6803.9 0.00045717 0.00053336 0.00034288 61710 2024-05-10 01:49:39,064 INFO [main.py:798]
{rank 0/128} MD step = 383100 step time: 00:00:00.292878 Performance: 33.086 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:49:52,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 140.13 8586.8 15358 -6771.6 -6771.6 0.00034288 0.00032383 0.00040002 61744 2024-05-10 01:50:21,016 INFO [main.py:798]
{rank 0/128} MD step = 383200 step time: 00:00:00.287698 Performance: 33.088 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:50:43,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 139.51 8504.4 15290 -6785.6 -6785.6 0.00043812 0.00030478 0.00060956 61743 2024-05-10 01:51:18,589 INFO [main.py:798]
{rank 0/128} MD step = 383300 step time: 00:00:00.271000 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:51:36,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 138.84 8501.4 15217 -6715.1 -6715.1 0.00025716 0.00030478 0.00057146 61767 2024-05-10 01:52:10,468 INFO [main.py:798]
{rank 0/128} MD step = 383400 step time: 00:00:00.346189 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:52:27,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 140.61 8647.2 15411 -6763.6 -6763.6 0.0003524 0.00034288 0.00040002 61758 2024-05-10 01:53:03,825 INFO [main.py:798]
{rank 0/128} MD step = 383500 step time: 00:00:00.385243 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:53:17,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 138.94 8321.2 15228 -6906.8 -6906.8 0.0003905 0.0003905 0.00045717 61777 2024-05-10 01:53:52,343 INFO [main.py:798]
{rank 0/128} MD step = 383600 step time: 00:00:00.369104 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:54:01,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 140.85 8620.5 15438 -6817.3 -6817.3 0.00030478 0.00043812 0.00044288 61831 2024-05-10 01:54:39,873 INFO [main.py:798]
{rank 0/128} MD step = 383700 step time: 00:00:00.325730 Performance: 33.088 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:54:51,757 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 141.03 8597.9 15457 -6859.1 -6859.1 0.00038097 0.00051431 0.00030478 61815 2024-05-10 01:55:24,499 INFO [main.py:798]
{rank 0/128} MD step = 383800 step time: 00:00:00.308032 Performance: 33.089 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:55:36,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 140.05 8502.3 15350 -6847.4 -6847.4 0.00057146 0.00045717 0.00041907 61833 2024-05-10 01:56:10,462 INFO [main.py:798]
{rank 0/128} MD step = 383900 step time: 00:00:00.359137 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:56:23,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 139.17 8550.1 15254 -6703.5 -6703.5 0.00060956 0.00022858 0.00053336 61871 2024-05-10 01:56:58,118 INFO [main.py:798]
{rank 0/128} MD step = 384000 step time: 00:00:00.359495 Performance: 33.091 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:57:11,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 141.48 8694.2 15506 -6812 -6812 0.00028573 0.00040002 0.00040002 61886 2024-05-10 01:57:45,744 INFO [main.py:798]
{rank 0/128} MD step = 384100 step time: 00:00:00.376430 Performance: 33.092 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:58:00,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 137.83 8232.4 15106 -6874 -6874 0.00030478 0.00041907 0.00053336 61876 2024-05-10 01:58:35,348 INFO [main.py:798]
{rank 0/128} MD step = 384200 step time: 00:00:00.343586 Performance: 33.092 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:58:49,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 138.93 8354.6 15227 -6872 -6872 0.00041907 0.00053336 0.0006667 61872 2024-05-10 01:59:23,154 INFO [main.py:798]
{rank 0/128} MD step = 384300 step time: 00:00:00.323152 Performance: 33.093 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 01:59:39,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 142.23 8753.2 15589 -6835.8 -6835.8 0.00038097 0.00045717 0.00049527 61906 2024-05-10 02:00:13,247 INFO [main.py:798]
{rank 0/128} MD step = 384400 step time: 00:00:00.267376 Performance: 33.093 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:00:27,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 141.99 8741.1 15562 -6821.2 -6821.2 0.00057146 0.00030478 0.00062861 61925 2024-05-10 02:01:03,052 INFO [main.py:798]
{rank 0/128} MD step = 384500 step time: 00:00:00.340656 Performance: 33.094 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:01:14,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 139.51 8453.6 15291 -6837.3 -6837.3 0.00044764 0.00036193 0.00049527 61935 2024-05-10 02:01:49,146 INFO [main.py:798]
{rank 0/128} MD step = 384600 step time: 00:00:00.363418 Performance: 33.095 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:02:00,411 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 139.79 8475.9 15321 -6845.5 -6845.5 0.00049527 0.00038097 0.00037145 61966 2024-05-10 02:02:34,173 INFO [main.py:798]
{rank 0/128} MD step = 384700 step time: 00:00:00.387939 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:02:51,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 141.7 8654.9 15530 -6875.6 -6875.6 0.00030478 0.00034288 0.00057146 61962 2024-05-10 02:03:25,599 INFO [main.py:798]
{rank 0/128} MD step = 384800 step time: 00:00:00.357905 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:03:43,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 139.29 8403.1 15267 -6863.8 -6863.8 0.00040955 0.00045717 0.00032383 61964 2024-05-10 02:04:19,950 INFO [main.py:798]
{rank 0/128} MD step = 384900 step time: 00:00:00.400926 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:04:34,655 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 141.32 8570.5 15489 -6918.6 -6918.6 0.00040955 0.00030478 0.00026668 61960 2024-05-10 02:05:08,172 INFO [main.py:798]
{rank 0/128} MD step = 385000 step time: 00:00:00.289282 Performance: 33.096 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:05:19,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 140.42 8480.7 15390 -6909.5 -6909.5 0.00055241 0.00045717 0.00048574 62011 2024-05-10 02:05:54,228 INFO [main.py:798]
{rank 0/128} MD step = 385100 step time: 00:00:00.316034 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:06:06,071 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 139.75 8539.3 15316 -6777 -6777 0.00038097 0.00047622 0.00047622 62037 2024-05-10 02:06:41,764 INFO [main.py:798]
{rank 0/128} MD step = 385200 step time: 00:00:00.331623 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:06:57,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 140.76 8603.5 15428 -6824.1 -6824.1 0.00030478 0.00038097 0.00040002 62028 2024-05-10 02:07:31,846 INFO [main.py:798]
{rank 0/128} MD step = 385300 step time: 00:00:00.386971 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:07:46,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 140.36 8594.1 15383 -6789.1 -6789.1 0.00054289 0.00041907 0.00045717 62054 2024-05-10 02:08:17,249 INFO [main.py:798]
{rank 0/128} MD step = 385400 step time: 00:00:00.401035 Performance: 33.100 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:08:28,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 140.29 8563.5 15376 -6812.5 -6812.5 0.00060956 0.00045717 0.00045717 62061 2024-05-10 02:09:02,837 INFO [main.py:798]
{rank 0/128} MD step = 385500 step time: 00:00:00.301325 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:09:16,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 138.53 8397.9 15183 -6785.3 -6785.3 0.00034288 0.00040955 0.00047622 62068 2024-05-10 02:09:54,615 INFO [main.py:798]
{rank 0/128} MD step = 385600 step time: 00:00:00.336505 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:10:07,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 140.13 8537.3 15358 -6821 -6821 0.00058099 0.00034288 0.00064766 62096 2024-05-10 02:10:44,249 INFO [main.py:798]
{rank 0/128} MD step = 385700 step time: 00:00:00.301603 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:11:02,827 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 139.79 8447.5 15321 -6873.6 -6873.6 0.00032383 0.00034288 0.00038097 62102 2024-05-10 02:11:39,691 INFO [main.py:798]
{rank 0/128} MD step = 385800 step time: 00:00:00.392285 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:11:55,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 142.25 8653.8 15591 -6937.2 -6937.2 0.00041907 0.00034288 0.00036193 62091 2024-05-10 02:12:32,085 INFO [main.py:798]
{rank 0/128} MD step = 385900 step time: 00:00:00.444460 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:12:52,469 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 138.37 8337.1 15165 -6828.4 -6828.4 0.00049527 0.00060956 0.00057146 62155 2024-05-10 02:13:28,416 INFO [main.py:798]
{rank 0/128} MD step = 386000 step time: 00:00:00.309127 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:13:41,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 139.27 8391.4 15264 -6873 -6873 0.00053336 0.00034288 0.00045717 62144 2024-05-10 02:14:17,094 INFO [main.py:798]
{rank 0/128} MD step = 386100 step time: 00:00:00.372926 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:14:30,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 139.73 8447.6 15314 -6866.5 -6866.5 0.00041907 0.00051431 0.00048574 62148 2024-05-10 02:15:07,631 INFO [main.py:798]
{rank 0/128} MD step = 386200 step time: 00:00:00.366759 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:15:29,293 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 139.27 8409.9 15264 -6854.4 -6854.4 0.00022858 0.00041907 0.00060956 62183 2024-05-10 02:16:04,783 INFO [main.py:798]
{rank 0/128} MD step = 386300 step time: 00:00:00.287267 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:16:18,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 142.24 8765.2 15589 -6824.1 -6824.1 0.00027621 0.00015239 0.00049527 62196 2024-05-10 02:16:52,130 INFO [main.py:798]
{rank 0/128} MD step = 386400 step time: 00:00:00.356684 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:17:09,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 141.65 8646.3 15525 -6878.2 -6878.2 0.00041907 0.00022858 0.00034288 62213 2024-05-10 02:17:42,840 INFO [main.py:798]
{rank 0/128} MD step = 386500 step time: 00:00:00.270184 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:18:04,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 141.75 8717.4 15536 -6818.2 -6818.2 0.00038097 0.00044764 0.00060956 62208 2024-05-10 02:18:41,307 INFO [main.py:798]
{rank 0/128} MD step = 386600 step time: 00:00:00.284534 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:18:59,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 142.96 8803.7 15668 -6864.6 -6864.6 0.00024763 0.00055241 0.00053336 62226 2024-05-10 02:19:36,622 INFO [main.py:798]
{rank 0/128} MD step = 386700 step time: 00:00:00.411857 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:19:56,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 139.78 8496.3 15320 -6823.8 -6823.8 0.00044764 0.00045717 0.00049527 62272 2024-05-10 02:20:32,451 INFO [main.py:798]
{rank 0/128} MD step = 386800 step time: 00:00:00.346559 Performance: 33.099 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-10 02:20:43,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 140.31 8570.7 15378 -6807 -6807 0.00030478 0.00053336 0.00047622 62278 2024-05-10 02:21:18,178 INFO [main.py:798]
{rank 0/128} MD step = 386900 step time: 00:00:00.373088 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:21:31,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 140.23 8503.1 15370 -6866.7 -6866.7 0.00043812 0.00041907 0.00041907 62308 2024-05-10 02:22:03,506 INFO [main.py:798]
{rank 0/128} MD step = 387000 step time: 00:00:00.332125 Performance: 33.101 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:22:16,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 140.05 8515.7 15350 -6834.5 -6834.5 0.00045717 0.00034288 0.00041907 62311 2024-05-10 02:22:51,987 INFO [main.py:798]
{rank 0/128} MD step = 387100 step time: 00:00:00.328914 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:23:06,976 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 138.31 8300.3 15159 -6858.8 -6858.8 0.0004286 0.00038097 0.00057146 62345 2024-05-10 02:23:41,409 INFO [main.py:798]
{rank 0/128} MD step = 387200 step time: 00:00:00.361245 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:23:58,695 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 139.92 8631.2 15336 -6704.6 -6704.6 0.00030478 0.00030478 0.0003524 62355 2024-05-10 02:24:34,926 INFO [main.py:798]
{rank 0/128} MD step = 387300 step time: 00:00:00.362161 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:24:46,889 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 140.67 8620.9 15418 -6797 -6797 0.00038574 0.00045717 0.00062861 62383 2024-05-10 02:25:22,656 INFO [main.py:798]
{rank 0/128} MD step = 387400 step time: 00:00:00.389908 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:25:34,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 138.79 8433.2 15211 -6778.2 -6778.2 0.00030478 0.00038097 0.00045717 62393 2024-05-10 02:26:09,460 INFO [main.py:798]
{rank 0/128} MD step = 387500 step time: 00:00:00.432372 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:26:35,140 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 138.85 8428.5 15219 -6790.2 -6790.2 0.00026668 0.0004286 0.00053336 62410 2024-05-10 02:27:05,872 INFO [main.py:798]
{rank 0/128} MD step = 387600 step time: 00:00:00.311294 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:27:17,037 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 140.48 8604.9 15397 -6792.2 -6792.2 0.00045717 0.00026668 0.00047622 62431 2024-05-10 02:27:52,789 INFO [main.py:798]
{rank 0/128} MD step = 387700 step time: 00:00:00.359311 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:28:04,798 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 141.16 8546.2 15472 -6925.5 -6925.5 0.00053336 0.00045717 0.00020954 62418 2024-05-10 02:28:39,321 INFO [main.py:798]
{rank 0/128} MD step = 387800 step time: 00:00:00.305977 Performance: 33.105 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:29:01,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 139.58 8485.9 15298 -6812.5 -6812.5 0.00051431 0.00038097 0.00062861 62451 2024-05-10 02:29:38,484 INFO [main.py:798]
{rank 0/128} MD step = 387900 step time: 00:00:00.400726 Performance: 33.103 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:29:51,856 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 140.23 8510.6 15370 -6859.2 -6859.2 0.00026668 0.00041431 0.00040955 62464 2024-05-10 02:30:27,410 INFO [main.py:798]
{rank 0/128} MD step = 388000 step time: 00:00:00.334503 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:30:44,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 140.86 8566.8 15438 -6871.7 -6871.7 0.00036193 0.0004286 0.00041907 62490 2024-05-10 02:31:16,057 INFO [main.py:798]
{rank 0/128} MD step = 388100 step time: 00:00:00.369733 Performance: 33.105 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:31:28,559 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 136.26 8119.5 14934 -6814.7 -6814.7 0.00049527 0.00024763 0.00045717 62505 2024-05-10 02:32:01,153 INFO [main.py:798]
{rank 0/128} MD step = 388200 step time: 00:00:00.358476 Performance: 33.106 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:32:13,338 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 141.85 8678.9 15547 -6867.7 -6867.7 0.00043812 0.00030478 0.00061908 62535 2024-05-10 02:32:46,363 INFO [main.py:798]
{rank 0/128} MD step = 388300 step time: 00:00:00.371152 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:32:58,308 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 140.96 8633.2 15450 -6816.7 -6816.7 0.00038097 0.00034288 0.00055241 62558 2024-05-10 02:33:33,757 INFO [main.py:798]
{rank 0/128} MD step = 388400 step time: 00:00:00.294909 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:33:46,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 138.08 8360.3 15134 -6773.7 -6773.7 0.00038097 0.00030478 0.00060956 62568 2024-05-10 02:34:23,729 INFO [main.py:798]
{rank 0/128} MD step = 388500 step time: 00:00:00.296128 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:34:36,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 141.61 8700.6 15521 -6820 -6820 0.00032383 0.00015239 0.00054289 62582 2024-05-10 02:35:13,805 INFO [main.py:798]
{rank 0/128} MD step = 388600 step time: 00:00:00.351578 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:35:27,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 140.2 8552.8 15366 -6813.4 -6813.4 9.5243e-05 0.00022858 0.00022858 62591 2024-05-10 02:36:06,384 INFO [main.py:798]
{rank 0/128} MD step = 388700 step time: 00:00:00.349382 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:36:19,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 140.13 8526.8 15358 -6831.2 -6831.2 0.00050479 0.00041907 0.00049527 62605 2024-05-10 02:36:56,104 INFO [main.py:798]
{rank 0/128} MD step = 388800 step time: 00:00:00.303652 Performance: 33.109 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:37:17,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 138.91 8435.9 15225 -6788.8 -6788.8 0.00045717 0.00051431 0.00057146 62625 2024-05-10 02:37:50,469 INFO [main.py:798]
{rank 0/128} MD step = 388900 step time: 00:00:00.387307 Performance: 33.108 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:38:03,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 139.06 8397.2 15241 -6844.3 -6844.3 0.00023811 0.00034288 0.00060956 62643 2024-05-10 02:38:35,692 INFO [main.py:798]
{rank 0/128} MD step = 389000 step time: 00:00:00.318913 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:38:48,762 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 139.32 8370.8 15269 -6898.5 -6898.5 0.00016191 0.00046669 0.00057146 62667 2024-05-10 02:39:25,496 INFO [main.py:798]
{rank 0/128} MD step = 389100 step time: 00:00:00.333181 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:39:42,678 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 141.26 8764.7 15482 -6717.2 -6717.2 0.0003143 0.00045717 0.00057622 62710 2024-05-10 02:40:20,464 INFO [main.py:798]
{rank 0/128} MD step = 389200 step time: 00:00:00.327382 Performance: 33.109 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:40:32,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 140.2 8539.9 15366 -6826 -6826 0.00032383 0.00032383 0.00047622 62707 2024-05-10 02:41:07,835 INFO [main.py:798]
{rank 0/128} MD step = 389300 step time: 00:00:00.370819 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:41:26,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 140.3 8610.1 15377 -6766.6 -6766.6 0.00028573 0.00032383 0.00079052 62768 2024-05-10 02:42:03,339 INFO [main.py:798]
{rank 0/128} MD step = 389400 step time: 00:00:00.433637 Performance: 33.110 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:42:15,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 139.07 8490.4 15242 -6751.7 -6751.7 0.00053336 0.00041907 0.00043812 62737 2024-05-10 02:42:49,850 INFO [main.py:798]
{rank 0/128} MD step = 389500 step time: 00:00:00.405173 Performance: 33.111 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:43:03,262 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 141.16 8764.7 15471 -6706.3 -6706.3 0.00034288 0.00045717 0.00061908 62780 2024-05-10 02:43:34,402 INFO [main.py:798]
{rank 0/128} MD step = 389600 step time: 00:00:00.378144 Performance: 33.112 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:43:44,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 140.81 8609.5 15432 -6823 -6823 0.00034288 0.00026668 0.00041907 62785 2024-05-10 02:44:20,525 INFO [main.py:798]
{rank 0/128} MD step = 389700 step time: 00:00:00.373050 Performance: 33.113 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:44:32,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 140.96 8544.2 15450 -6905.6 -6905.6 0.00026668 0.00043812 0.00057146 62772 2024-05-10 02:45:07,690 INFO [main.py:798]
{rank 0/128} MD step = 389800 step time: 00:00:00.336381 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:45:23,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 139.29 8322.5 15266 -6943.8 -6943.8 0.0004286 0.00041907 0.00047622 62810 2024-05-10 02:45:57,218 INFO [main.py:798]
{rank 0/128} MD step = 389900 step time: 00:00:00.346685 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:46:10,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 141.9 8701.8 15553 -6850.7 -6850.7 -5.7146e-05 0.00032383 0.00053336 62812 2024-05-10 02:46:44,124 INFO [main.py:798]
{rank 0/128} MD step = 390000 step time: 00:00:00.337738 Performance: 33.115 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:46:56,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 138.8 8291.8 15213 -6921.2 -6921.2 0.00020954 0.00025716 0.00051431 62840 2024-05-10 02:47:29,033 INFO [main.py:798]
{rank 0/128} MD step = 390100 step time: 00:00:00.304921 Performance: 33.116 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:47:41,068 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 139.23 8330.4 15260 -6929.4 -6929.4 0.00030478 0.0003905 0.00045717 62853 2024-05-10 02:48:15,218 INFO [main.py:798]
{rank 0/128} MD step = 390200 step time: 00:00:00.266530 Performance: 33.117 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-10 02:48:29,387 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 140.26 8495 15373 -6878.2 -6878.2 0.00034288 0.00045717 0.00037145 62869 2024-05-10 02:49:04,631 INFO [main.py:798]
{rank 0/128} MD step = 390300 step time: 00:00:00.357237 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:49:13,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 140.43 8499.6 15392 -6892 -6892 9.5243e-05 0.00030478 0.00030478 62884 2024-05-10 02:49:51,396 INFO [main.py:798]
{rank 0/128} MD step = 390400 step time: 00:00:00.284154 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:50:05,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 141.16 8638.6 15471 -6832.4 -6832.4 0.00045717 0.00025716 0.00045717 62897 2024-05-10 02:50:45,312 INFO [main.py:798]
{rank 0/128} MD step = 390500 step time: 00:00:00.269274 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:51:00,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 139.16 8380.5 15252 -6871.9 -6871.9 0.00041907 0.00034288 0.00053336 62910 2024-05-10 02:51:36,265 INFO [main.py:798]
{rank 0/128} MD step = 390600 step time: 00:00:00.303085 Performance: 33.118 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:51:49,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 140.64 8520.5 15414 -6893.6 -6893.6 0.00043812 0.00038097 0.00047622 62925 2024-05-10 02:52:25,209 INFO [main.py:798]
{rank 0/128} MD step = 390700 step time: 00:00:00.282359 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:52:44,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 142.33 8724.3 15599 -6875.2 -6875.2 0.00049527 0.00053336 0.0004286 62946 2024-05-10 02:53:18,279 INFO [main.py:798]
{rank 0/128} MD step = 390800 step time: 00:00:00.281557 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:53:34,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 140.83 8665 15435 -6770.4 -6770.4 0.00045717 0.00043812 0.00053336 62994 2024-05-10 02:54:10,226 INFO [main.py:798]
{rank 0/128} MD step = 390900 step time: 00:00:00.304865 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:54:23,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 141.21 8598.1 15477 -6878.8 -6878.8 0.00055241 0.00045717 0.00045717 62982 2024-05-10 02:54:58,986 INFO [main.py:798]
{rank 0/128} MD step = 391000 step time: 00:00:00.347040 Performance: 33.119 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:55:11,813 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 140.04 8578.5 15348 -6769.9 -6769.9 0.00040002 0.00041907 0.00038097 63002 2024-05-10 02:55:48,992 INFO [main.py:798]
{rank 0/128} MD step = 391100 step time: 00:00:00.347747 Performance: 33.120 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:56:01,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 140.09 8553.7 15354 -6800 -6800 0.00040955 0.00030478 0.00034288 63020 2024-05-10 02:56:36,821 INFO [main.py:798]
{rank 0/128} MD step = 391200 step time: 00:00:00.433449 Performance: 33.120 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:56:51,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 139.59 8398.9 15299 -6900 -6900 0.0003524 0.00032383 0.0003905 63042 2024-05-10 02:57:22,661 INFO [main.py:798]
{rank 0/128} MD step = 391300 step time: 00:00:00.350503 Performance: 33.121 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:57:36,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 139.23 8401.4 15260 -6858.6 -6858.6 0.00026668 0.00022858 0.00076195 63035 2024-05-10 02:58:08,871 INFO [main.py:798]
{rank 0/128} MD step = 391400 step time: 00:00:00.389968 Performance: 33.122 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:58:22,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 140.31 8547.1 15378 -6831.4 -6831.4 0.00041907 0.00036193 0.00053336 63066 2024-05-10 02:58:55,366 INFO [main.py:798]
{rank 0/128} MD step = 391500 step time: 00:00:00.270689 Performance: 33.123 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:59:08,357 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 142.29 8716.6 15595 -6878.8 -6878.8 0.00028573 0.00038097 0.00049527 63081 2024-05-10 02:59:40,922 INFO [main.py:798]
{rank 0/128} MD step = 391600 step time: 00:00:00.372468 Performance: 33.124 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 02:59:53,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 136.71 8131.2 14984 -6852.4 -6852.4 0.00022858 0.00053336 0.00040955 63084 2024-05-10 03:00:25,611 INFO [main.py:798]
{rank 0/128} MD step = 391700 step time: 00:00:00.363691 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 03:00:44,736 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 139.39 8439.3 15278 -6838.4 -6838.4 0.00043812 0.00030478 0.00040002 63115 2024-05-10 03:01:15,368 INFO [main.py:798]
{rank 0/128} MD step = 391800 step time: 00:00:00.266716 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 03:01:32,356 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 140.11 8537.4 15356 -6818.3 -6818.3 0.00041907 0.00041907 0.00041907 63120 2024-05-10 03:02:06,734 INFO [main.py:798]
{rank 0/128} MD step = 391900 step time: 00:00:00.334629 Performance: 33.126 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-10 03:02:20,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 141.14 8653.7 15469 -6814.9 -6814.9 0.00026668 0.00022858 0.00045717 63152 2024-05-10 03:02:54,168 INFO [main.py:798]
{rank 0/128} MD step = 392000 step time: 00:00:00.343591 Performance: 33.127 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:03:08,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 140.96 8613.6 15449 -6835.6 -6835.6 0.00026668 0.00026668 0.00058099 63156 2024-05-10 03:03:41,153 INFO [main.py:798]
{rank 0/128} MD step = 392100 step time: 00:00:00.289933 Performance: 33.128 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:03:57,917 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 142.02 8727.5 15565 -6837.8 -6837.8 0.00053336 0.00045717 0.00046669 63165 2024-05-10 03:04:31,584 INFO [main.py:798]
{rank 0/128} MD step = 392200 step time: 00:00:00.345322 Performance: 33.128 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:04:43,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 139.25 8429.5 15262 -6832.8 -6832.8 0.00053336 0.00055241 0.00049527 63197 2024-05-10 03:05:18,414 INFO [main.py:798]
{rank 0/128} MD step = 392300 step time: 00:00:00.381636 Performance: 33.129 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:05:31,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 142.05 8683.5 15569 -6885.9 -6885.9 0.00040002 0.00038097 0.00045717 63224 2024-05-10 03:06:03,888 INFO [main.py:798]
{rank 0/128} MD step = 392400 step time: 00:00:00.347803 Performance: 33.130 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:06:17,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 139.56 8478.3 15296 -6817.4 -6817.4 0.00053336 0.00050479 0.00046669 63223 2024-05-10 03:06:51,333 INFO [main.py:798]
{rank 0/128} MD step = 392500 step time: 00:00:00.349625 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:07:06,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 139.68 8449.8 15309 -6859.5 -6859.5 0.00019049 0.00032383 0.00055241 63241 2024-05-10 03:07:39,573 INFO [main.py:798]
{rank 0/128} MD step = 392600 step time: 00:00:00.374749 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:07:49,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 137.08 8193.5 15024 -6830.8 -6830.8 0.00030478 0.00036193 0.00055241 63264 2024-05-10 03:08:24,447 INFO [main.py:798]
{rank 0/128} MD step = 392700 step time: 00:00:00.330329 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:08:38,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 137.93 8346.6 15117 -6770.2 -6770.2 0.00040002 0.00045717 0.00043812 63303 2024-05-10 03:09:11,880 INFO [main.py:798]
{rank 0/128} MD step = 392800 step time: 00:00:00.279766 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:09:31,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 140.36 8495.1 15384 -6888.7 -6888.7 0.00030478 0.00038097 0.00050479 63286 2024-05-10 03:10:03,113 INFO [main.py:798]
{rank 0/128} MD step = 392900 step time: 00:00:00.316454 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:10:26,128 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 141.49 8683.9 15507 -6823.4 -6823.4 0.00030478 0.00045717 0.00038574 63306 2024-05-10 03:11:00,291 INFO [main.py:798]
{rank 0/128} MD step = 393000 step time: 00:00:00.348787 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:11:17,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 138.75 8440 15207 -6767.3 -6767.3 0.00028573 0.00030478 0.00041907 63351 2024-05-10 03:11:53,226 INFO [main.py:798]
{rank 0/128} MD step = 393100 step time: 00:00:00.374945 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:12:11,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 139.89 8589.4 15332 -6742.7 -6742.7 0.00026668 0.00030478 0.00053336 63364 2024-05-10 03:12:45,551 INFO [main.py:798]
{rank 0/128} MD step = 393200 step time: 00:00:00.307778 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:13:02,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 140.95 8609.9 15449 -6838.9 -6838.9 0.00043336 0.00041907 0.0006667 63362 2024-05-10 03:13:35,776 INFO [main.py:798]
{rank 0/128} MD step = 393300 step time: 00:00:00.340430 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:13:50,956 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 139.65 8393.4 15306 -6912.5 -6912.5 0.00038097 0.00057622 0.00047622 63379 2024-05-10 03:14:26,295 INFO [main.py:798]
{rank 0/128} MD step = 393400 step time: 00:00:00.330675 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:14:40,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 140.45 8485 15394 -6909 -6909 0.00015239 0.00047622 0.00045717 63396 2024-05-10 03:15:10,571 INFO [main.py:798]
{rank 0/128} MD step = 393500 step time: 00:00:00.328386 Performance: 33.134 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:15:25,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 140.11 8523.7 15356 -6832.4 -6832.4 0.00013334 0.00053336 0.00026668 63408 2024-05-10 03:16:00,191 INFO [main.py:798]
{rank 0/128} MD step = 393600 step time: 00:00:00.355487 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:16:14,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 140.1 8464.1 15355 -6890.6 -6890.6 0.00019049 0.00026668 0.00041907 63408 2024-05-10 03:16:48,175 INFO [main.py:798]
{rank 0/128} MD step = 393700 step time: 00:00:00.290589 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:17:02,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 141.46 8585.2 15504 -6919.2 -6919.2 0.00045717 0.00034288 0.00053336 63437 2024-05-10 03:17:41,967 INFO [main.py:798]
{rank 0/128} MD step = 393800 step time: 00:00:00.327174 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:17:52,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 141.46 8718.5 15504 -6785.3 -6785.3 0.00016191 0.00036193 0.00049527 63467 2024-05-10 03:18:28,395 INFO [main.py:798]
{rank 0/128} MD step = 393900 step time: 00:00:00.422450 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:18:45,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 139.68 8548.8 15310 -6760.8 -6760.8 0.00045717 0.00038097 0.00040002 63468 2024-05-10 03:19:19,980 INFO [main.py:798]
{rank 0/128} MD step = 394000 step time: 00:00:00.347018 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:19:36,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 141.94 8795.5 15557 -6761.5 -6761.5 0.00038097 0.00040955 0.00053336 63495 2024-05-10 03:20:08,941 INFO [main.py:798]
{rank 0/128} MD step = 394100 step time: 00:00:00.389822 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:20:23,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 139.54 8459.3 15293 -6833.9 -6833.9 0.00026668 0.00041907 0.00041907 63507 2024-05-10 03:20:57,058 INFO [main.py:798]
{rank 0/128} MD step = 394200 step time: 00:00:00.348589 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:21:12,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 139.63 8490.6 15304 -6813.5 -6813.5 0.00028573 0.00040955 0.00045717 63487 2024-05-10 03:21:46,876 INFO [main.py:798]
{rank 0/128} MD step = 394300 step time: 00:00:00.332341 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:21:59,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 140.89 8589.3 15442 -6852.7 -6852.7 0.0004286 0.00030478 0.00046669 63537 2024-05-10 03:22:37,486 INFO [main.py:798]
{rank 0/128} MD step = 394400 step time: 00:00:00.322761 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:22:50,636 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 142.16 8648.3 15580 -6932.1 -6932.1 0.00041907 0.00022858 0.00038097 63538 2024-05-10 03:23:28,186 INFO [main.py:798]
{rank 0/128} MD step = 394500 step time: 00:00:00.367597 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:24:08,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 140.37 8472.7 15385 -6912.5 -6912.5 0.00032383 0.00060956 0.00030478 63562 2024-05-10 03:24:41,527 INFO [main.py:798]
{rank 0/128} MD step = 394600 step time: 00:00:00.311562 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:24:55,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 140.62 8570.4 15412 -6841.9 -6841.9 0.00041907 0.00028573 0.00054289 63573 2024-05-10 03:25:33,218 INFO [main.py:798]
{rank 0/128} MD step = 394700 step time: 00:00:00.319541 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:25:48,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 140.62 8588.2 15412 -6824.1 -6824.1 0.00022858 0.00038097 0.00059051 63594 2024-05-10 03:26:27,017 INFO [main.py:798]
{rank 0/128} MD step = 394800 step time: 00:00:00.305750 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:26:40,506 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 137.87 8200.7 15110 -6909.7 -6909.7 0.00018096 0.00047622 0.00053336 63591 2024-05-10 03:27:14,540 INFO [main.py:798]
{rank 0/128} MD step = 394900 step time: 00:00:00.330883 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:27:35,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 140.9 8601.2 15443 -6842.2 -6842.2 0.00026668 0.00041907 0.00049527 63623 2024-05-10 03:28:10,731 INFO [main.py:798]
{rank 0/128} MD step = 395000 step time: 00:00:00.376980 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:28:23,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 139.54 8438.9 15294 -6855.1 -6855.1 0.00020954 0.00045717 0.00045717 63621 2024-05-10 03:29:00,878 INFO [main.py:798]
{rank 0/128} MD step = 395100 step time: 00:00:00.413094 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:29:37,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 139.93 8449.4 15337 -6887.6 -6887.6 0.00047622 0.00041907 0.00022858 63641 2024-05-10 03:30:11,464 INFO [main.py:798]
{rank 0/128} MD step = 395200 step time: 00:00:00.413780 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:30:27,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 140.19 8516.2 15365 -6849.1 -6849.1 0.00053336 0.00022858 0.00057146 63652 2024-05-10 03:31:01,162 INFO [main.py:798]
{rank 0/128} MD step = 395300 step time: 00:00:00.375339 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:31:25,706 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 137.11 8168 15027 -6859.2 -6859.2 0.00045717 0.00049527 0.00030478 63692 2024-05-10 03:32:01,419 INFO [main.py:798]
{rank 0/128} MD step = 395400 step time: 00:00:00.286998 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:32:15,514 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 140.49 8583.5 15398 -6814.1 -6814.1 0.00043812 0.00060956 0.00038097 63704 2024-05-10 03:32:53,413 INFO [main.py:798]
{rank 0/128} MD step = 395500 step time: 00:00:00.337050 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:33:07,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 141.09 8657.2 15464 -6806.3 -6806.3 0.00049527 0.00059051 0.00057146 63734 2024-05-10 03:33:43,396 INFO [main.py:798]
{rank 0/128} MD step = 395600 step time: 00:00:00.347596 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:34:02,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 140.56 8555.8 15405 -6849.4 -6849.4 0.00055241 0.00045717 0.00041907 63721 2024-05-10 03:34:33,336 INFO [main.py:798]
{rank 0/128} MD step = 395700 step time: 00:00:00.271651 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:34:47,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 140.19 8497 15365 -6868.5 -6868.5 0.00022858 0.00041907 0.00057146 63761 2024-05-10 03:35:28,516 INFO [main.py:798]
{rank 0/128} MD step = 395800 step time: 00:00:00.324920 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:35:40,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 139.92 8387.6 15336 -6947.9 -6947.9 0.00036193 0.00049527 0.00034288 63760 2024-05-10 03:36:21,328 INFO [main.py:798]
{rank 0/128} MD step = 395900 step time: 00:00:00.389499 Performance: 33.131 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:36:34,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 140.73 8612.8 15424 -6811.4 -6811.4 0.00032383 0.00053336 0.00030478 63824 2024-05-10 03:37:11,265 INFO [main.py:798]
{rank 0/128} MD step = 396000 step time: 00:00:00.386472 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:37:23,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 140.07 8529.2 15352 -6822.3 -6822.3 0.00022858 0.00043812 0.00046669 63839 2024-05-10 03:37:57,931 INFO [main.py:798]
{rank 0/128} MD step = 396100 step time: 00:00:00.346015 Performance: 33.132 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:38:10,671 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 140.94 8550 15448 -6897.5 -6897.5 0.00045717 0.00034764 0.00030478 63822 2024-05-10 03:38:44,737 INFO [main.py:798]
{rank 0/128} MD step = 396200 step time: 00:00:00.376594 Performance: 33.133 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-10 03:38:58,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 138.38 8302 15167 -6864.9 -6864.9 0.00034288 0.00022858 0.00051431 63840 2024-05-10 03:39:29,695 INFO [main.py:798]
{rank 0/128} MD step = 396300 step time: 00:00:00.272441 Performance: 33.134 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:39:41,978 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 141.93 8785.8 15555 -6769.3 -6769.3 0.00049527 0.00049527 0.00038097 63856 2024-05-10 03:40:16,794 INFO [main.py:798]
{rank 0/128} MD step = 396400 step time: 00:00:00.350790 Performance: 33.135 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:40:26,633 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 140.82 8626.5 15434 -6807.7 -6807.7 0.00026668 0.00041907 0.00051431 63862 2024-05-10 03:41:04,087 INFO [main.py:798]
{rank 0/128} MD step = 396500 step time: 00:00:00.375901 Performance: 33.136 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:41:15,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 140.64 8537.3 15414 -6876.8 -6876.8 0.00053336 0.00040002 0.00041907 63877 2024-05-10 03:41:52,380 INFO [main.py:798]
{rank 0/128} MD step = 396600 step time: 00:00:00.402224 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:42:05,595 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 141.1 8691.8 15464 -6772.7 -6772.7 0.00049527 0.00047622 0.00039526 63906 2024-05-10 03:42:37,849 INFO [main.py:798]
{rank 0/128} MD step = 396700 step time: 00:00:00.299003 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:42:52,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 139.93 8527.7 15336 -6808.6 -6808.6 0.00038097 0.00053336 0.00041907 63907 2024-05-10 03:43:27,919 INFO [main.py:798]
{rank 0/128} MD step = 396800 step time: 00:00:00.939242 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:43:47,100 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 140.29 8534.9 15376 -6841.2 -6841.2 0.00053336 0.00034288 0.00049527 63937 2024-05-10 03:44:21,707 INFO [main.py:798]
{rank 0/128} MD step = 396900 step time: 00:00:00.283690 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:44:35,148 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 140.33 8475.3 15380 -6905 -6905 0.00041907 0.00060956 0.00053336 63974 2024-05-10 03:45:06,289 INFO [main.py:798]
{rank 0/128} MD step = 397000 step time: 00:00:00.308610 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:45:19,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 138.93 8328.8 15226 -6897.7 -6897.7 0.00028573 0.00050479 0.00068575 63962 2024-05-10 03:45:54,398 INFO [main.py:798]
{rank 0/128} MD step = 397100 step time: 00:00:00.349194 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:46:07,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 139.83 8457.8 15325 -6867.5 -6867.5 0.00034288 0.00049527 0.00053336 63988 2024-05-10 03:46:43,677 INFO [main.py:798]
{rank 0/128} MD step = 397200 step time: 00:00:00.392101 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:46:55,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 139.71 8529.6 15313 -6783.3 -6783.3 0.00034288 0.00041907 0.00047622 64016 2024-05-10 03:47:28,457 INFO [main.py:798]
{rank 0/128} MD step = 397300 step time: 00:00:00.328121 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:48:06,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 141.93 8724.7 15556 -6831.1 -6831.1 0.00047622 0.00015239 0.00057146 64036 2024-05-10 03:48:41,325 INFO [main.py:798]
{rank 0/128} MD step = 397400 step time: 00:00:00.304008 Performance: 33.138 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:48:51,630 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 138.05 8248.9 15130 -6881 -6881 0.00038097 0.00053336 0.00026668 64042 2024-05-10 03:49:26,128 INFO [main.py:798]
{rank 0/128} MD step = 397500 step time: 00:00:00.365751 Performance: 33.139 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:49:40,060 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 141.01 8591.8 15454 -6862.6 -6862.6 0.00047622 0.00036193 0.0006667 64068 2024-05-10 03:50:12,486 INFO [main.py:798]
{rank 0/128} MD step = 397600 step time: 00:00:00.310682 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:50:27,430 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 141.46 8685.1 15504 -6818.8 -6818.8 0.00030478 0.00040002 0.00051431 64074 2024-05-10 03:51:03,804 INFO [main.py:798]
{rank 0/128} MD step = 397700 step time: 00:00:00.321226 Performance: 33.140 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:51:11,747 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 140.35 8503.1 15383 -6879.6 -6879.6 0.00028573 0.00032383 0.00045717 64112 2024-05-10 03:51:52,577 INFO [main.py:798]
{rank 0/128} MD step = 397800 step time: 00:00:00.377787 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:52:03,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 140.28 8572.3 15375 -6802.6 -6802.6 0.00015239 0.00049527 0.00054289 64106 2024-05-10 03:52:40,997 INFO [main.py:798]
{rank 0/128} MD step = 397900 step time: 00:00:00.355175 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:52:55,302 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 140.06 8395.9 15351 -6955.2 -6955.2 0.00053336 0.00053336 0.00034288 64121 2024-05-10 03:53:31,983 INFO [main.py:798]
{rank 0/128} MD step = 398000 step time: 00:00:00.402056 Performance: 33.142 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:53:51,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 141.81 8736.2 15542 -6806.1 -6806.1 0.00056194 0.00049527 0.00055241 64153 2024-05-10 03:54:28,890 INFO [main.py:798]
{rank 0/128} MD step = 398100 step time: 00:00:00.375510 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:54:42,289 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 140.84 8509 15436 -6927.2 -6927.2 0.00034288 0.00034288 0.00053336 64147 2024-05-10 03:55:17,205 INFO [main.py:798]
{rank 0/128} MD step = 398200 step time: 00:00:00.369982 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:55:29,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 140.49 8586.4 15398 -6811.2 -6811.2 0.00038097 0.00041907 0.00041907 64170 2024-05-10 03:56:00,092 INFO [main.py:798]
{rank 0/128} MD step = 398300 step time: 00:00:00.354320 Performance: 33.143 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:56:18,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 140.81 8603.1 15433 -6829.9 -6829.9 0.00013334 0.00050479 0.00068575 64195 2024-05-10 03:56:50,023 INFO [main.py:798]
{rank 0/128} MD step = 398400 step time: 00:00:00.309612 Performance: 33.143 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:57:04,841 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 140.14 8521.1 15360 -6838.5 -6838.5 0.00030478 0.00043812 0.00050479 64188 2024-05-10 03:57:39,085 INFO [main.py:798]
{rank 0/128} MD step = 398500 step time: 00:00:00.293871 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:57:54,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 139.13 8332.7 15249 -6916.5 -6916.5 0.00041907 0.00062861 0.00033335 64182 2024-05-10 03:58:29,548 INFO [main.py:798]
{rank 0/128} MD step = 398600 step time: 00:00:00.353507 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:58:46,368 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 138.77 8313.2 15209 -6896.2 -6896.2 0.00022858 0.00041907 0.00045717 64212 2024-05-10 03:59:20,475 INFO [main.py:798]
{rank 0/128} MD step = 398700 step time: 00:00:00.313937 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 03:59:39,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 138.52 8354.6 15182 -6827.2 -6827.2 0.00041907 0.00034288 0.00038097 64245 2024-05-10 04:00:16,551 INFO [main.py:798]
{rank 0/128} MD step = 398800 step time: 00:00:00.282927 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:00:28,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 141.94 8765.6 15556 -6790.8 -6790.8 0.00053336 0.00028097 0.00059051 64278 2024-05-10 04:01:03,600 INFO [main.py:798]
{rank 0/128} MD step = 398900 step time: 00:00:00.273946 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:01:20,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 138.66 8312.2 15197 -6885.3 -6885.3 0.00026668 0.00057146 0.00045717 64286 2024-05-10 04:01:55,011 INFO [main.py:798]
{rank 0/128} MD step = 399000 step time: 00:00:00.311443 Performance: 33.144 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:02:10,970 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 140.95 8559.5 15448 -6888.5 -6888.5 0.00053336 0.00047622 0.00030478 64283 2024-05-10 04:02:43,641 INFO [main.py:798]
{rank 0/128} MD step = 399100 step time: 00:00:00.311815 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:03:01,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 140.56 8530.2 15406 -6875.6 -6875.6 0.00026668 0.00021906 0.00047622 64313 2024-05-10 04:03:35,322 INFO [main.py:798]
{rank 0/128} MD step = 399200 step time: 00:00:00.294278 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:03:55,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 137.1 8282.6 15026 -6743.3 -6743.3 0.00048574 0.00049527 0.00053336 64333 2024-05-10 04:04:29,417 INFO [main.py:798]
{rank 0/128} MD step = 399300 step time: 00:00:00.322950 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:04:45,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 140.63 8526 15414 -6887.5 -6887.5 0.00030478 0.00040955 0.00049527 64326 2024-05-10 04:05:16,972 INFO [main.py:798]
{rank 0/128} MD step = 399400 step time: 00:00:00.341731 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:05:32,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 141.27 8580.4 15484 -6903.3 -6903.3 0.00045717 0.00034288 0.00057146 64337 2024-05-10 04:06:08,512 INFO [main.py:798]
{rank 0/128} MD step = 399500 step time: 00:00:00.312566 Performance: 33.146 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:06:23,434 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 140 8448.8 15345 -6895.8 -6895.8 0.00041907 0.00036193 0.00060956 64372 2024-05-10 04:06:54,572 INFO [main.py:798]
{rank 0/128} MD step = 399600 step time: 00:00:00.326688 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:07:08,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 141.37 8589 15494 -6905.1 -6905.1 0.00053336 0.00030478 0.00060956 64387 2024-05-10 04:07:45,975 INFO [main.py:798]
{rank 0/128} MD step = 399700 step time: 00:00:00.377622 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:07:59,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 139.06 8404 15242 -6837.6 -6837.6 0.00032383 0.00030478 0.00053336 64421 2024-05-10 04:08:33,412 INFO [main.py:798]
{rank 0/128} MD step = 399800 step time: 00:00:00.351750 Performance: 33.147 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:08:47,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 140.7 8519.3 15420 -6901.2 -6901.2 0.00034288 0.00038097 0.00060956 64406 2024-05-10 04:09:20,592 INFO [main.py:798]
{rank 0/128} MD step = 399900 step time: 00:00:00.357310 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:09:34,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 139.85 8345.5 15328 -6982.7 -6982.7 0.00038097 0.00030478 0.00038097 64435 2024-05-10 04:10:09,262 INFO [main.py:798]
{rank 0/128} MD step = 400000 step time: 00:00:00.307213 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:10:22,843 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 140.72 8569.7 15423 -6853.4 -6853.4 0.00015239 0.00030478 0.00041907 64467 2024-05-10 04:10:58,866 INFO [main.py:798]
{rank 0/128} MD step = 400100 step time: 00:00:00.360320 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:11:11,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 139.66 8427.4 15307 -6879.1 -6879.1 0.00043812 0.00041907 0.00045717 64471 2024-05-10 04:11:44,041 INFO [main.py:798]
{rank 0/128} MD step = 400200 step time: 00:00:00.331135 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:11:57,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 139.38 8462.5 15276 -6813.7 -6813.7 0.00053336 0.00041907 0.00055241 64482 2024-05-10 04:12:29,075 INFO [main.py:798]
{rank 0/128} MD step = 400300 step time: 00:00:00.276029 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:12:49,106 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 139.25 8431.3 15262 -6830.6 -6830.6 0.00043812 0.00038097 0.00043812 64486 2024-05-10 04:13:27,884 INFO [main.py:798]
{rank 0/128} MD step = 400400 step time: 00:00:00.341661 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:13:40,078 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 140.81 8584.5 15433 -6848.1 -6848.1 0.00041907 0.00057146 0.00057146 64535 2024-05-10 04:14:19,718 INFO [main.py:798]
{rank 0/128} MD step = 400500 step time: 00:00:00.288105 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:14:45,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 141.76 8746.4 15537 -6790.3 -6790.3 0.00047622 0.00040002 0.00047622 64535 2024-05-10 04:15:25,652 INFO [main.py:798]
{rank 0/128} MD step = 400600 step time: 00:00:00.377162 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:15:37,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 139.95 8595.6 15338 -6742.8 -6742.8 0.00041907 0.00045717 0.00056194 64586 2024-05-10 04:16:15,393 INFO [main.py:798]
{rank 0/128} MD step = 400700 step time: 00:00:00.331020 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:16:31,305 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 140.05 8456.8 15349 -6892.6 -6892.6 5.7146e-05 0.00026668 0.00041907 64598 2024-05-10 04:17:03,414 INFO [main.py:798]
{rank 0/128} MD step = 400800 step time: 00:00:00.301154 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:17:17,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 137.88 8323.7 15112 -6788.3 -6788.3 0.00038097 0.00058099 0.00059051 64606 2024-05-10 04:17:48,153 INFO [main.py:798]
{rank 0/128} MD step = 400900 step time: 00:00:00.292785 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:18:08,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 138.35 8325 15163 -6838.3 -6838.3 0.00040002 0.00041907 0.00060956 64628 2024-05-10 04:18:43,524 INFO [main.py:798]
{rank 0/128} MD step = 401000 step time: 00:00:00.305374 Performance: 33.150 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:18:56,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 143.71 8945.3 15751 -6805.5 -6805.5 0.00041907 0.00040002 0.00055241 64664 2024-05-10 04:19:30,829 INFO [main.py:798]
{rank 0/128} MD step = 401100 step time: 00:00:00.360324 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:19:46,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 140.39 8565.4 15387 -6821.5 -6821.5 0.00052384 0.00034288 0.00043812 64647 2024-05-10 04:20:20,187 INFO [main.py:798]
{rank 0/128} MD step = 401200 step time: 00:00:00.308126 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:20:36,350 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 141.04 8620.3 15459 -6838.3 -6838.3 0.00028573 0.00022858 0.00057146 64709 2024-05-10 04:21:10,738 INFO [main.py:798]
{rank 0/128} MD step = 401300 step time: 00:00:00.279420 Performance: 33.151 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-10 04:21:23,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 138.53 8387.9 15183 -6795.3 -6795.3 0.00028573 0.00034288 0.00055241 64706 2024-05-10 04:21:58,887 INFO [main.py:798]
{rank 0/128} MD step = 401400 step time: 00:00:00.328470 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:22:11,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 141.71 8665.5 15531 -6866 -6866 0.00030478 0.00040002 0.00048574 64755 2024-05-10 04:22:42,015 INFO [main.py:798]
{rank 0/128} MD step = 401500 step time: 00:00:00.359824 Performance: 33.153 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:22:55,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 142.43 8748.2 15611 -6862.5 -6862.5 0.00030478 0.00032383 0.00049527 64764 2024-05-10 04:23:30,552 INFO [main.py:798]
{rank 0/128} MD step = 401600 step time: 00:00:00.311479 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:23:43,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 138.08 8335.2 15134 -6798.5 -6798.5 0.00040955 0.00040002 0.00053336 64796 2024-05-10 04:24:21,445 INFO [main.py:798]
{rank 0/128} MD step = 401700 step time: 00:00:00.376587 Performance: 33.154 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:24:35,348 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 140.33 8589.8 15381 -6791.1 -6791.1 0.00043812 0.00045717 0.00029525 64794 2024-05-10 04:25:09,872 INFO [main.py:798]
{rank 0/128} MD step = 401800 step time: 00:00:00.396165 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:25:23,088 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 141.04 8655.6 15459 -6803 -6803 0.00038097 0.00045717 0.00064766 64818 2024-05-10 04:25:56,586 INFO [main.py:798]
{rank 0/128} MD step = 401900 step time: 00:00:00.349842 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:26:13,607 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 140.26 8493.4 15373 -6879.2 -6879.2 0.00013334 0.00045717 0.0003524 64827 2024-05-10 04:26:47,263 INFO [main.py:798]
{rank 0/128} MD step = 402000 step time: 00:00:00.353449 Performance: 33.156 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:27:00,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 138.33 8285.2 15161 -6876.2 -6876.2 0.00036193 0.00026668 0.00045717 64835 2024-05-10 04:27:33,323 INFO [main.py:798]
{rank 0/128} MD step = 402100 step time: 00:00:00.297207 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:27:49,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 141.02 8538.9 15456 -6917.3 -6917.3 0.00030478 0.00049527 0.00040002 64858 2024-05-10 04:28:26,626 INFO [main.py:798]
{rank 0/128} MD step = 402200 step time: 00:00:00.418700 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:28:39,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 138.86 8291.3 15219 -6927.3 -6927.3 0.00034288 0.00027621 0.00045717 64872 2024-05-10 04:29:13,545 INFO [main.py:798]
{rank 0/128} MD step = 402300 step time: 00:00:00.380798 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:29:27,247 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 139.19 8378.9 15256 -6876.6 -6876.6 0.00049527 0.00045717 0.00057146 64877 2024-05-10 04:30:01,810 INFO [main.py:798]
{rank 0/128} MD step = 402400 step time: 00:00:00.404265 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:30:25,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 140.01 8474 15345 -6871 -6871 0.0003905 0.00040955 0.00040002 64896 2024-05-10 04:30:58,172 INFO [main.py:798]
{rank 0/128} MD step = 402500 step time: 00:00:00.401082 Performance: 33.157 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:31:14,433 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 139.76 8499.1 15318 -6819.1 -6819.1 0.00041907 0.00030478 0.00047622 64910 2024-05-10 04:31:48,104 INFO [main.py:798]
{rank 0/128} MD step = 402600 step time: 00:00:00.327745 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:32:01,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 139.05 8362.5 15240 -6877.5 -6877.5 0.00019049 0.00049527 0.00051431 64927 2024-05-10 04:32:37,833 INFO [main.py:798]
{rank 0/128} MD step = 402700 step time: 00:00:00.412420 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:32:50,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 141.58 8625 15518 -6892.5 -6892.5 0.00043812 0.00053336 0.00045717 64940 2024-05-10 04:33:20,743 INFO [main.py:798]
{rank 0/128} MD step = 402800 step time: 00:00:00.349450 Performance: 33.160 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:33:32,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 139.03 8383.2 15238 -6854.7 -6854.7 0.00055241 0.00041907 0.00049527 64984 2024-05-10 04:34:06,407 INFO [main.py:798]
{rank 0/128} MD step = 402900 step time: 00:00:00.334135 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:34:23,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 139.46 8496.1 15285 -6788.9 -6788.9 0.00049527 0.00041907 0.00047622 64985 2024-05-10 04:34:55,953 INFO [main.py:798]
{rank 0/128} MD step = 403000 step time: 00:00:00.346550 Performance: 33.161 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:35:09,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 138.95 8352.4 15229 -6876.6 -6876.6 0.00034288 0.00049527 0.00060956 64991 2024-05-10 04:35:42,779 INFO [main.py:798]
{rank 0/128} MD step = 403100 step time: 00:00:00.306835 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:35:56,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 142.11 8611.1 15575 -6963.9 -6963.9 0.00052384 0.00034288 0.00034288 64996 2024-05-10 04:36:34,214 INFO [main.py:798]
{rank 0/128} MD step = 403200 step time: 00:00:00.319761 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:36:45,538 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 140.5 8543.1 15398 -6855.4 -6855.4 0.00049527 0.00038097 0.00045717 65017 2024-05-10 04:37:23,063 INFO [main.py:798]
{rank 0/128} MD step = 403300 step time: 00:00:00.283286 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:37:40,516 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 139.1 8362 15246 -6883.9 -6883.9 0.00050479 0.00026668 0.0004286 65020 2024-05-10 04:38:17,063 INFO [main.py:798]
{rank 0/128} MD step = 403400 step time: 00:00:00.358418 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:38:32,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 140.86 8527.5 15438 -6910.6 -6910.6 0.00032383 0.00055241 0.00050479 65043 2024-05-10 04:39:03,432 INFO [main.py:798]
{rank 0/128} MD step = 403500 step time: 00:00:00.353796 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:39:18,648 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 139.36 8478.4 15274 -6795.8 -6795.8 9.5243e-05 0.00041907 0.00051431 65077 2024-05-10 04:40:00,025 INFO [main.py:798]
{rank 0/128} MD step = 403600 step time: 00:00:00.336429 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:40:13,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 138.44 8344.3 15174 -6829.3 -6829.3 0.00057146 0.00038097 0.00041907 65077 2024-05-10 04:40:51,883 INFO [main.py:798]
{rank 0/128} MD step = 403700 step time: 00:00:00.465507 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:41:05,791 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 139.03 8399.9 15238 -6838.5 -6838.5 0.00049527 0.00038097 0.00041907 65100 2024-05-10 04:41:43,574 INFO [main.py:798]
{rank 0/128} MD step = 403800 step time: 00:00:00.443853 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:41:53,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 139 8449.7 15234 -6784.8 -6784.8 0.00030478 0.0003905 0.00030478 65134 2024-05-10 04:42:32,936 INFO [main.py:798]
{rank 0/128} MD step = 403900 step time: 00:00:00.394371 Performance: 33.163 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:42:47,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 139 8363.5 15235 -6871.2 -6871.2 0.00030478 0.00040002 0.00057146 65136 2024-05-10 04:43:16,552 INFO [main.py:798]
{rank 0/128} MD step = 404000 step time: 00:00:00.337822 Performance: 33.164 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:43:30,056 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 139.25 8383.3 15261 -6878.2 -6878.2 0.00049527 0.00026668 0.00043812 65160 2024-05-10 04:44:03,638 INFO [main.py:798]
{rank 0/128} MD step = 404100 step time: 00:00:00.358273 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:44:17,773 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 141.08 8626.7 15463 -6836.1 -6836.1 0.00045717 0.00034288 0.00038097 65172 2024-05-10 04:44:49,591 INFO [main.py:798]
{rank 0/128} MD step = 404200 step time: 00:00:00.339083 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:45:04,921 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 140 8469.4 15344 -6874.7 -6874.7 0.00045717 0.00030478 0.00045717 65181 2024-05-10 04:45:38,420 INFO [main.py:798]
{rank 0/128} MD step = 404300 step time: 00:00:00.337219 Performance: 33.166 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:45:51,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 140.6 8542.5 15410 -6867.3 -6867.3 0.00049527 0.00050479 0.00043812 65195 2024-05-10 04:46:25,706 INFO [main.py:798]
{rank 0/128} MD step = 404400 step time: 00:00:00.314380 Performance: 33.167 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:46:38,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 137.07 8280.5 15023 -6742.5 -6742.5 0.00043812 0.00031907 0.00026668 65212 2024-05-10 04:47:13,513 INFO [main.py:798]
{rank 0/128} MD step = 404500 step time: 00:00:00.312164 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:47:25,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 139.15 8311.6 15251 -6939.5 -6939.5 0.00053336 0.00049527 0.00055717 65212 2024-05-10 04:48:00,220 INFO [main.py:798]
{rank 0/128} MD step = 404600 step time: 00:00:00.372990 Performance: 33.169 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-10 04:48:11,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 138.83 8416.1 15216 -6799.5 -6799.5 0.00041907 0.00041907 0.00057146 65249 2024-05-10 04:48:46,266 INFO [main.py:798]
{rank 0/128} MD step = 404700 step time: 00:00:00.332165 Performance: 33.170 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 04:49:01,045 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 139.76 8394.2 15318 -6923.8 -6923.8 0.00019049 0.00020954 0.00044764 65248 2024-05-10 04:49:30,645 INFO [main.py:798]
{rank 0/128} MD step = 404800 step time: 00:00:00.410105 Performance: 33.171 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 04:49:45,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 138.81 8352.9 15214 -6860.8 -6860.8 0.00038097 0.00057146 0.00043812 65258 2024-05-10 04:50:18,777 INFO [main.py:798]
{rank 0/128} MD step = 404900 step time: 00:00:00.322554 Performance: 33.172 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 04:50:34,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 139.84 8541.5 15326 -6784.9 -6784.9 0.00056194 0.00024763 0.00038097 65287 2024-05-10 04:51:08,153 INFO [main.py:798]
{rank 0/128} MD step = 405000 step time: 00:00:00.289483 Performance: 33.172 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-10 04:51:21,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 141.26 8660.8 15482 -6821.2 -6821.2 0.00048574 0.00055241 0.00048098 65329 2024-05-10 04:51:56,745 INFO [main.py:798]
{rank 0/128} MD step = 405100 step time: 00:00:00.376335 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:52:09,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 140.23 8509.7 15369 -6859.7 -6859.7 0.00020001 0.00051431 0.00051431 65332 2024-05-10 04:52:45,887 INFO [main.py:798]
{rank 0/128} MD step = 405200 step time: 00:00:00.344348 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:52:56,797 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 139.97 8554.1 15340 -6786.3 -6786.3 0.00038097 0.00038097 0.00041907 65344 2024-05-10 04:53:31,968 INFO [main.py:798]
{rank 0/128} MD step = 405300 step time: 00:00:00.382990 Performance: 33.174 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:53:47,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 139.95 8564.4 15339 -6774.6 -6774.6 0.00053336 0.00045717 0.00053336 65357 2024-05-10 04:54:19,663 INFO [main.py:798]
{rank 0/128} MD step = 405400 step time: 00:00:00.333809 Performance: 33.175 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:54:31,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 138.45 8383.1 15174 -6790.6 -6790.6 0.00041907 0.00017144 0.00045717 65375 2024-05-10 04:55:04,806 INFO [main.py:798]
{rank 0/128} MD step = 405500 step time: 00:00:00.311927 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:55:17,772 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 142.42 8739.3 15609 -6869.8 -6869.8 0.00022858 0.00032383 0.00051431 65395 2024-05-10 04:55:54,594 INFO [main.py:798]
{rank 0/128} MD step = 405600 step time: 00:00:00.332935 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:56:09,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 138.76 8293.6 15208 -6914.3 -6914.3 0.00038097 0.00048574 0.00081909 65398 2024-05-10 04:56:47,983 INFO [main.py:798]
{rank 0/128} MD step = 405700 step time: 00:00:00.288444 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:57:00,547 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 141.02 8659.1 15456 -6796.5 -6796.5 0.00044764 0.00038097 0.00049527 65420 2024-05-10 04:57:38,172 INFO [main.py:798]
{rank 0/128} MD step = 405800 step time: 00:00:00.352349 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:57:49,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 137.1 8302.7 15027 -6723.8 -6723.8 0.00038097 0.00038574 0.0005667 65450 2024-05-10 04:58:29,325 INFO [main.py:798]
{rank 0/128} MD step = 405900 step time: 00:00:00.383396 Performance: 33.176 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:58:41,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 141.78 8688.2 15540 -6851.4 -6851.4 0.00034288 0.00045717 0.00060956 65447 2024-05-10 04:59:16,672 INFO [main.py:798]
{rank 0/128} MD step = 406000 step time: 00:00:00.409038 Performance: 33.177 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 04:59:29,770 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 140.88 8641.1 15441 -6799.8 -6799.8 0.00045717 0.00040002 0.00055241 65476 2024-05-10 04:59:58,163 INFO [main.py:798]
{rank 0/128} MD step = 406100 step time: 00:00:00.329227 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:00:15,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 140.11 8461.9 15357 -6894.9 -6894.9 -2.8573e-05 0.00040002 0.00044764 65476 2024-05-10 05:00:49,142 INFO [main.py:798]
{rank 0/128} MD step = 406200 step time: 00:00:00.327612 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:01:02,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 140.19 8506.2 15365 -6859.3 -6859.3 0.00032383 0.00053336 0.00045717 65496 2024-05-10 05:01:38,262 INFO [main.py:798]
{rank 0/128} MD step = 406300 step time: 00:00:00.360788 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:01:52,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 141.36 8663.4 15493 -6830.1 -6830.1 0.00055241 0.00026668 0.00040002 65520 2024-05-10 05:02:27,230 INFO [main.py:798]
{rank 0/128} MD step = 406400 step time: 00:00:00.351815 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:02:40,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 138.93 8391.4 15227 -6835.8 -6835.8 0.00040002 0.00015239 0.00043812 65508 2024-05-10 05:03:15,232 INFO [main.py:798]
{rank 0/128} MD step = 406500 step time: 00:00:00.388362 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:03:43,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 140.01 8495.3 15345 -6849.8 -6849.8 0.00034288 0.00034288 0.00065242 65548 2024-05-10 05:04:15,474 INFO [main.py:798]
{rank 0/128} MD step = 406600 step time: 00:00:00.358041 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:04:27,119 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 143.17 8835.7 15692 -6855.9 -6855.9 0.00019049 0.00032383 0.00047622 65577 2024-05-10 05:05:02,306 INFO [main.py:798]
{rank 0/128} MD step = 406700 step time: 00:00:00.328768 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:05:13,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 141.94 8752.5 15557 -6804.9 -6804.9 0.00047622 0.00030478 0.00055241 65591 2024-05-10 05:05:47,123 INFO [main.py:798]
{rank 0/128} MD step = 406800 step time: 00:00:00.413981 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:06:11,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 140.33 8539.1 15381 -6841.5 -6841.5 0.00054289 0.00026668 0.00051431 65614 2024-05-10 05:06:45,601 INFO [main.py:798]
{rank 0/128} MD step = 406900 step time: 00:00:00.344556 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:06:58,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 141.98 8786.3 15561 -6775 -6775 0.00060956 0.00022858 0.00068575 65630 2024-05-10 05:07:30,891 INFO [main.py:798]
{rank 0/128} MD step = 407000 step time: 00:00:00.345682 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:07:48,115 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 139.61 8491.3 15301 -6809.8 -6809.8 0.00038097 0.00040002 0.00034288 65643 2024-05-10 05:08:22,269 INFO [main.py:798]
{rank 0/128} MD step = 407100 step time: 00:00:00.331598 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:08:36,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 140.03 8503.2 15347 -6844.2 -6844.2 0.00020954 0.00030478 0.00045717 65654 2024-05-10 05:09:09,614 INFO [main.py:798]
{rank 0/128} MD step = 407200 step time: 00:00:00.291629 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:09:58,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 140.97 8672.3 15451 -6778.5 -6778.5 0.00047622 0.00041907 0.00041907 65679 2024-05-10 05:10:29,584 INFO [main.py:798]
{rank 0/128} MD step = 407300 step time: 00:00:00.342232 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:10:48,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 140.4 8518.7 15389 -6869.8 -6869.8 0.00034288 0.00047622 0.00041907 65687 2024-05-10 05:11:21,365 INFO [main.py:798]
{rank 0/128} MD step = 407400 step time: 00:00:00.329047 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:11:32,021 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 139.69 8486.3 15310 -6824 -6824 0.00060956 0.00057146 0.00045717 65699 2024-05-10 05:12:11,415 INFO [main.py:798]
{rank 0/128} MD step = 407500 step time: 00:00:00.370286 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:12:24,618 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 142.25 8747.6 15591 -6843 -6843 0.00034288 0.00038097 0.00045717 65711 2024-05-10 05:13:00,762 INFO [main.py:798]
{rank 0/128} MD step = 407600 step time: 00:00:00.359106 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:13:23,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 141.06 8632.7 15460 -6827.8 -6827.8 0.00057146 0.00019049 0.00056194 65734 2024-05-10 05:13:58,083 INFO [main.py:798]
{rank 0/128} MD step = 407700 step time: 00:00:00.417821 Performance: 33.178 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:14:09,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 140.38 8558.2 15386 -6827.9 -6827.9 0.00040955 0.00026668 0.00045717 65728 2024-05-10 05:14:40,181 INFO [main.py:798]
{rank 0/128} MD step = 407800 step time: 00:00:00.333242 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:15:08,590 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 140.27 8459.2 15374 -6915 -6915 0.00033335 0.00020954 0.00062861 65745 2024-05-10 05:15:35,048 INFO [main.py:798]
{rank 0/128} MD step = 407900 step time: 00:00:00.255992 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:15:53,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 139.09 8334 15245 -6910.9 -6910.9 0.00034288 0.00038097 0.00049527 65771 2024-05-10 05:16:28,538 INFO [main.py:798]
{rank 0/128} MD step = 408000 step time: 00:00:00.326742 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:16:40,864 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 143.15 8878.1 15689 -6810.9 -6810.9 0.00034288 0.00045717 0.00045717 65795 2024-05-10 05:17:12,407 INFO [main.py:798]
{rank 0/128} MD step = 408100 step time: 00:00:00.300654 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:17:25,958 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 139.37 8559.6 15275 -6715.4 -6715.4 0.00053336 0.00020954 0.00038097 65813 2024-05-10 05:18:01,140 INFO [main.py:798]
{rank 0/128} MD step = 408200 step time: 00:00:00.327066 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:18:14,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 139.64 8427.7 15304 -6876.5 -6876.5 0.00045717 0.00022858 0.00026668 65807 2024-05-10 05:18:51,361 INFO [main.py:798]
{rank 0/128} MD step = 408300 step time: 00:00:00.264757 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:19:10,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 139.33 8436.2 15270 -6834 -6834 0.00045717 0.00041907 0.00040002 65806 2024-05-10 05:19:46,741 INFO [main.py:798]
{rank 0/128} MD step = 408400 step time: 00:00:00.353466 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:20:00,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 137.84 8291.6 15107 -6815.4 -6815.4 0.00034288 0.00041907 0.00043812 65834 2024-05-10 05:20:37,933 INFO [main.py:798]
{rank 0/128} MD step = 408500 step time: 00:00:00.329276 Performance: 33.180 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:20:50,775 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 142.48 8762.7 15616 -6852.9 -6852.9 0.0004286 0.00049527 0.00034288 65843 2024-05-10 05:21:24,251 INFO [main.py:798]
{rank 0/128} MD step = 408600 step time: 00:00:00.321473 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:21:38,499 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 140.35 8539.2 15383 -6843.6 -6843.6 0.00041907 0.00043812 0.00060956 65882 2024-05-10 05:22:15,607 INFO [main.py:798]
{rank 0/128} MD step = 408700 step time: 00:00:00.343133 Performance: 33.181 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:22:29,272 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 140.33 8505.5 15380 -6874.8 -6874.8 0.00049527 0.00026668 0.00047622 65886 2024-05-10 05:23:01,537 INFO [main.py:798]
{rank 0/128} MD step = 408800 step time: 00:00:00.335949 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:23:15,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 142.53 8732.6 15622 -6889 -6889 0.00028573 0.00053336 0.0003524 65922 2024-05-10 05:23:50,418 INFO [main.py:798]
{rank 0/128} MD step = 408900 step time: 00:00:00.312655 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:24:10,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 139.51 8418.3 15290 -6872.2 -6872.2 0.00041907 0.00030478 0.00038097 65914 2024-05-10 05:24:46,569 INFO [main.py:798]
{rank 0/128} MD step = 409000 step time: 00:00:00.303808 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:24:58,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 140.52 8525.3 15401 -6875.7 -6875.7 0.00060956 0.00030478 0.00072385 65920 2024-05-10 05:25:39,310 INFO [main.py:798]
{rank 0/128} MD step = 409100 step time: 00:00:00.375974 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:25:56,491 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 139.37 8406.4 15275 -6869.1 -6869.1 0.00040955 0.00043812 0.00045717 65929 2024-05-10 05:26:33,552 INFO [main.py:798]
{rank 0/128} MD step = 409200 step time: 00:00:00.359541 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:26:48,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 139.74 8461 15316 -6855 -6855 0.00040002 0.00049527 0.00053336 65976 2024-05-10 05:27:25,673 INFO [main.py:798]
{rank 0/128} MD step = 409300 step time: 00:00:00.402194 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:27:39,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 139.35 8452.9 15273 -6819.9 -6819.9 0.00032383 0.00057146 0.00057146 65965 2024-05-10 05:28:09,934 INFO [main.py:798]
{rank 0/128} MD step = 409400 step time: 00:00:00.336133 Performance: 33.183 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:28:18,401 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 141.17 8672.1 15472 -6799.9 -6799.9 0.00030478 0.00038097 0.00043812 66011 2024-05-10 05:28:58,137 INFO [main.py:798]
{rank 0/128} MD step = 409500 step time: 00:00:00.372202 Performance: 33.184 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:29:10,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 141.43 8685.8 15501 -6815.2 -6815.2 0.00019049 0.00026668 0.00041907 65995 2024-05-10 05:29:43,997 INFO [main.py:798]
{rank 0/128} MD step = 409600 step time: 00:00:00.428796 Performance: 33.184 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:29:57,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 139.17 8363 15254 -6890.6 -6890.6 0.00026668 0.00022858 0.00051431 66028 2024-05-10 05:30:28,662 INFO [main.py:798]
{rank 0/128} MD step = 409700 step time: 00:00:00.370974 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:30:46,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 141.98 8704.9 15561 -6856.1 -6856.1 0.00028573 0.00038097 0.00036193 66031 2024-05-10 05:31:19,388 INFO [main.py:798]
{rank 0/128} MD step = 409800 step time: 00:00:00.334969 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:31:48,178 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 138.7 8282.1 15202 -6920.1 -6920.1 0.00059051 0.00041907 0.00049527 66067 2024-05-10 05:32:21,679 INFO [main.py:798]
{rank 0/128} MD step = 409900 step time: 00:00:00.373510 Performance: 33.184 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:32:40,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 139.76 8452.4 15317 -6865 -6865 0.00032383 0.00034288 0.00046669 66077 2024-05-10 05:33:11,980 INFO [main.py:798]
{rank 0/128} MD step = 410000 step time: 00:00:00.311693 Performance: 33.185 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:33:24,503 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 141.15 8654.6 15470 -6815.4 -6815.4 0.00038097 0.00057146 0.00053336 66081 2024-05-10 05:33:59,789 INFO [main.py:798]
{rank 0/128} MD step = 410100 step time: 00:00:00.382470 Performance: 33.185 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:34:14,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 141.32 8619.6 15489 -6869.2 -6869.2 0.00026668 0.00040002 0.00053336 66110 2024-05-10 05:34:46,783 INFO [main.py:798]
{rank 0/128} MD step = 410200 step time: 00:00:00.386853 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-10 05:35:01,985 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 140.26 8494 15372 -6878.2 -6878.2 0.00038097 0.00020954 0.00043812 66129 2024-05-10 05:35:35,674 INFO [main.py:798]
{rank 0/128} MD step = 410300 step time: 00:00:00.449613 Performance: 33.186 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:35:49,809 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 142.08 8693.8 15572 -6878.1 -6878.1 0.00038097 0.00057146 0.00057146 66160 2024-05-10 05:36:21,585 INFO [main.py:798]
{rank 0/128} MD step = 410400 step time: 00:00:00.344837 Performance: 33.187 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:36:37,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 140.52 8548.7 15401 -6852.7 -6852.7 0.00034288 0.00049527 0.00053336 66163 2024-05-10 05:37:09,948 INFO [main.py:798]
{rank 0/128} MD step = 410500 step time: 00:00:00.312374 Performance: 33.188 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:37:28,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 139.92 8419.7 15336 -6916 -6916 0.00030478 0.00026668 0.00030478 66157 2024-05-10 05:38:00,805 INFO [main.py:798]
{rank 0/128} MD step = 410600 step time: 00:00:00.288070 Performance: 33.188 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:38:14,169 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 139.57 8450.9 15297 -6845.9 -6845.9 0.00048574 0.00018096 0.00026668 66184 2024-05-10 05:38:47,250 INFO [main.py:798]
{rank 0/128} MD step = 410700 step time: 00:00:00.268845 Performance: 33.189 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:39:00,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 140.4 8607.8 15388 -6779.9 -6779.9 0.00034288 0.00026192 0.00049527 66219 2024-05-10 05:39:35,586 INFO [main.py:798]
{rank 0/128} MD step = 410800 step time: 00:00:00.356842 Performance: 33.190 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:39:47,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 141.07 8710.7 15461 -6750.6 -6750.6 0.00045717 0.00040002 0.00062861 66239 2024-05-10 05:40:23,337 INFO [main.py:798]
{rank 0/128} MD step = 410900 step time: 00:00:00.308053 Performance: 33.190 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:40:37,637 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 139.96 8513.9 15339 -6825.5 -6825.5 0.00030478 0.00040955 0.00040002 66217 2024-05-10 05:41:14,271 INFO [main.py:798]
{rank 0/128} MD step = 411000 step time: 00:00:00.367628 Performance: 33.190 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:41:28,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 140.27 8585 15374 -6788.7 -6788.7 0.00054289 0.00038097 0.00049527 66236 2024-05-10 05:42:03,992 INFO [main.py:798]
{rank 0/128} MD step = 411100 step time: 00:00:00.403954 Performance: 33.191 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:42:18,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 140.35 8502.8 15383 -6879.9 -6879.9 0.00017144 0.00043812 0.00038097 66280 2024-05-10 05:42:50,353 INFO [main.py:798]
{rank 0/128} MD step = 411200 step time: 00:00:00.382093 Performance: 33.192 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:43:04,214 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 140.71 8529 15422 -6892.8 -6892.8 0.00032383 0.0003143 0.00038097 66258 2024-05-10 05:43:34,940 INFO [main.py:798]
{rank 0/128} MD step = 411300 step time: 00:00:00.293748 Performance: 33.193 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:43:48,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 138.4 8313.3 15168 -6855 -6855 0.00036193 0.00032383 0.00047622 66289 2024-05-10 05:44:20,255 INFO [main.py:798]
{rank 0/128} MD step = 411400 step time: 00:00:00.393007 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:44:33,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 140.59 8604.2 15409 -6804.6 -6804.6 0.00043812 0.00030478 0.00059051 66329 2024-05-10 05:45:05,387 INFO [main.py:798]
{rank 0/128} MD step = 411500 step time: 00:00:00.284860 Performance: 33.195 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:45:19,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 139.22 8385.7 15259 -6873.1 -6873.1 0.00045717 0.00038097 0.00045717 66345 2024-05-10 05:45:54,876 INFO [main.py:798]
{rank 0/128} MD step = 411600 step time: 00:00:00.292066 Performance: 33.195 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:46:07,626 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 140.5 8502.3 15399 -6896.3 -6896.3 0.00036193 0.00026668 0.00043812 66354 2024-05-10 05:46:44,073 INFO [main.py:798]
{rank 0/128} MD step = 411700 step time: 00:00:00.295165 Performance: 33.196 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:46:56,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 140.59 8527.4 15408 -6881 -6881 0.00040002 0.00053336 0.00041907 66384 2024-05-10 05:47:32,793 INFO [main.py:798]
{rank 0/128} MD step = 411800 step time: 00:00:00.306642 Performance: 33.196 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:47:47,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 139.97 8543.7 15341 -6797.2 -6797.2 0.00044764 0.00030478 0.00041907 66392 2024-05-10 05:48:22,427 INFO [main.py:798]
{rank 0/128} MD step = 411900 step time: 00:00:00.352908 Performance: 33.197 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:48:35,962 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 138.65 8352.1 15196 -6844.4 -6844.4 0.00047622 0.00022858 0.00055241 66393 2024-05-10 05:49:05,712 INFO [main.py:798]
{rank 0/128} MD step = 412000 step time: 00:00:00.326558 Performance: 33.198 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:49:18,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 140.4 8472.6 15388 -6915 -6915 0.00045717 0.0003905 0.00059051 66404 2024-05-10 05:49:54,024 INFO [main.py:798]
{rank 0/128} MD step = 412100 step time: 00:00:00.308259 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:50:08,026 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 140.08 8525.7 15353 -6827 -6827 0.00020001 0.00020954 0.00022858 66424 2024-05-10 05:50:44,907 INFO [main.py:798]
{rank 0/128} MD step = 412200 step time: 00:00:00.277098 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:50:57,212 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 138.89 8381.4 15222 -6841 -6841 0.0003905 0.00038097 0.00030478 66448 2024-05-10 05:51:35,130 INFO [main.py:798]
{rank 0/128} MD step = 412300 step time: 00:00:00.377969 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:51:49,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 142.14 8715 15578 -6863.4 -6863.4 0.00030478 0.00043812 0.00049527 66468 2024-05-10 05:52:24,413 INFO [main.py:798]
{rank 0/128} MD step = 412400 step time: 00:00:00.400876 Performance: 33.200 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:52:35,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 141.64 8684.7 15524 -6839.5 -6839.5 0.00036193 0.00041907 0.00030478 66483 2024-05-10 05:53:09,511 INFO [main.py:798]
{rank 0/128} MD step = 412500 step time: 00:00:00.376397 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:53:23,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 140.32 8490.6 15379 -6888.1 -6888.1 0.00034288 0.00020954 0.00059051 66483 2024-05-10 05:54:00,877 INFO [main.py:798]
{rank 0/128} MD step = 412600 step time: 00:00:00.398827 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:54:14,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 140.73 8562.5 15424 -6861.6 -6861.6 0.00030478 0.00047622 0.00041907 66521 2024-05-10 05:54:48,794 INFO [main.py:798]
{rank 0/128} MD step = 412700 step time: 00:00:00.404107 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:55:01,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 141.71 8752.7 15532 -6779.2 -6779.2 0.00045717 0.00045717 0.00036193 66537 2024-05-10 05:55:37,282 INFO [main.py:798]
{rank 0/128} MD step = 412800 step time: 00:00:00.394374 Performance: 33.202 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:55:49,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 141.57 8648.8 15516 -6867.4 -6867.4 0.00047622 0.00022858 0.00057146 66538 2024-05-10 05:56:25,373 INFO [main.py:798]
{rank 0/128} MD step = 412900 step time: 00:00:00.374940 Performance: 33.203 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:56:38,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 139.89 8534 15332 -6797.9 -6797.9 0.00053336 0.00034288 0.00055241 66566 2024-05-10 05:57:12,049 INFO [main.py:798]
{rank 0/128} MD step = 413000 step time: 00:00:00.337287 Performance: 33.203 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-10 05:57:23,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 139.1 8417.7 15245 -6827.5 -6827.5 0.00038097 0.00040002 0.00043812 66579 2024-05-10 05:57:59,050 INFO [main.py:798]
{rank 0/128} MD step = 413100 step time: 00:00:00.375480 Performance: 33.204 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 05:58:11,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 139.62 8446.5 15302 -6856 -6856 0.00026668 0.00036193 0.00053336 66604 2024-05-10 05:58:46,741 INFO [main.py:798]
{rank 0/128} MD step = 413200 step time: 00:00:00.343265 Performance: 33.205 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 05:58:57,901 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 139.72 8500.9 15314 -6812.6 -6812.6 0.00060956 0.00041907 0.00049527 66617 2024-05-10 05:59:29,900 INFO [main.py:798]
{rank 0/128} MD step = 413300 step time: 00:00:00.361066 Performance: 33.206 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 05:59:42,739 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 141.01 8636.3 15455 -6818.7 -6818.7 0.00040955 0.0003143 0.00038097 66632 2024-05-10 06:00:15,718 INFO [main.py:798]
{rank 0/128} MD step = 413400 step time: 00:00:00.367534 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:00:33,839 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 138.19 8204.1 15145 -6941.2 -6941.2 0.00041907 0.00057146 0.00055241 66613 2024-05-10 06:01:05,609 INFO [main.py:798]
{rank 0/128} MD step = 413500 step time: 00:00:00.300811 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:01:29,994 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 139.01 8443.4 15235 -6792 -6792 0.00038097 0.00053336 0.00038097 66638 2024-05-10 06:02:03,986 INFO [main.py:798]
{rank 0/128} MD step = 413600 step time: 00:00:00.385013 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:02:20,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 142.15 8780.6 15580 -6799.1 -6799.1 0.00030478 0.00034288 0.00048574 66652 2024-05-10 06:02:56,600 INFO [main.py:798]
{rank 0/128} MD step = 413700 step time: 00:00:00.416320 Performance: 33.206 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:03:10,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 139.73 8533 15315 -6781.6 -6781.6 0.00037145 0.00053336 0.00053336 66658 2024-05-10 06:03:42,572 INFO [main.py:798]
{rank 0/128} MD step = 413800 step time: 00:00:00.400332 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:03:57,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 136.26 8153.5 14934 -6780.8 -6780.8 0.00034288 0.00032383 0.00047622 66672 2024-05-10 06:04:28,576 INFO [main.py:798]
{rank 0/128} MD step = 413900 step time: 00:00:00.281316 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:04:42,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 141.45 8663.1 15503 -6840.3 -6840.3 0.00043812 0.00032383 0.00041907 66705 2024-05-10 06:05:17,265 INFO [main.py:798]
{rank 0/128} MD step = 414000 step time: 00:00:00.355074 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:05:30,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 142.67 8761.4 15637 -6875.7 -6875.7 0.00038097 0.00046669 0.00038097 66718 2024-05-10 06:06:03,451 INFO [main.py:798]
{rank 0/128} MD step = 414100 step time: 00:00:00.345556 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:06:19,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 141.1 8645.4 15464 -6818.9 -6818.9 0.00028573 0.00011429 0.00040955 66729 2024-05-10 06:06:52,893 INFO [main.py:798]
{rank 0/128} MD step = 414200 step time: 00:00:00.335590 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:07:06,235 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 140.64 8501.8 15414 -6912.6 -6912.6 0.00049527 0.00037145 0.00052384 66732 2024-05-10 06:07:39,192 INFO [main.py:798]
{rank 0/128} MD step = 414300 step time: 00:00:00.372103 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:07:55,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 138.63 8240.1 15194 -6953.7 -6953.7 0.00049527 0.00028573 0.00053336 66734 2024-05-10 06:08:27,541 INFO [main.py:798]
{rank 0/128} MD step = 414400 step time: 00:00:00.287822 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:08:52,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 140.62 8499.6 15413 -6913 -6913 0.00053336 0.00045717 0.00034288 66754 2024-05-10 06:09:25,785 INFO [main.py:798]
{rank 0/128} MD step = 414500 step time: 00:00:00.274444 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:09:43,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 138.86 8332.9 15219 -6886.3 -6886.3 0.00038097 0.00024763 0.00057146 66766 2024-05-10 06:10:17,503 INFO [main.py:798]
{rank 0/128} MD step = 414600 step time: 00:00:00.255640 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:10:39,287 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 140.28 8556.9 15375 -6817.9 -6817.9 0.00036193 0.00040002 0.00053336 66789 2024-05-10 06:11:17,789 INFO [main.py:798]
{rank 0/128} MD step = 414700 step time: 00:00:00.274006 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:11:30,611 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 140.95 8586.1 15448 -6861.8 -6861.8 0.00022858 0.00019049 0.00041907 66820 2024-05-10 06:12:08,625 INFO [main.py:798]
{rank 0/128} MD step = 414800 step time: 00:00:00.286646 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:12:21,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 141.35 8572.5 15492 -6919.5 -6919.5 0.00053336 0.00037145 0.00062861 66819 2024-05-10 06:13:01,040 INFO [main.py:798]
{rank 0/128} MD step = 414900 step time: 00:00:00.403769 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:13:15,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 141.93 8603.9 15556 -6951.8 -6951.8 0.00055717 0.00049527 0.00041907 66842 2024-05-10 06:13:52,403 INFO [main.py:798]
{rank 0/128} MD step = 415000 step time: 00:00:00.405391 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:14:09,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 138.65 8368.9 15196 -6827.2 -6827.2 0.00045717 0.00038097 0.00043812 66860 2024-05-10 06:14:46,803 INFO [main.py:798]
{rank 0/128} MD step = 415100 step time: 00:00:00.395182 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:15:03,673 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 140.62 8596.1 15413 -6816.6 -6816.6 0.00047622 0.00041907 0.00053336 66873 2024-05-10 06:15:35,693 INFO [main.py:798]
{rank 0/128} MD step = 415200 step time: 00:00:00.354209 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:15:56,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 139.42 8431.4 15280 -6849 -6849 0.00030478 0.00043812 0.00053336 66914 2024-05-10 06:16:34,035 INFO [main.py:798]
{rank 0/128} MD step = 415300 step time: 00:00:00.421236 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:16:47,183 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 142.66 8768.3 15636 -6867.8 -6867.8 0.00028573 0.0007429 0.00049527 66929 2024-05-10 06:17:18,311 INFO [main.py:798]
{rank 0/128} MD step = 415400 step time: 00:00:00.341675 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:17:31,686 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 138.06 8288.1 15131 -6843 -6843 0.00022858 0.00038097 0.00053336 66952 2024-05-10 06:18:04,262 INFO [main.py:798]
{rank 0/128} MD step = 415500 step time: 00:00:00.269443 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:18:17,054 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 139.55 8523.9 15295 -6771 -6771 0.00026668 0.00045717 0.00051431 66964 2024-05-10 06:18:53,239 INFO [main.py:798]
{rank 0/128} MD step = 415600 step time: 00:00:00.326011 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:19:08,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 140.93 8562.6 15446 -6883.7 -6883.7 0.00030478 0.00049527 0.00026668 66973 2024-05-10 06:19:45,232 INFO [main.py:798]
{rank 0/128} MD step = 415700 step time: 00:00:00.328628 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:20:06,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 138.79 8327.8 15212 -6883.8 -6883.8 0.00041907 0.00036193 0.00053336 66973 2024-05-10 06:20:40,064 INFO [main.py:798]
{rank 0/128} MD step = 415800 step time: 00:00:00.382925 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:20:56,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 140.83 8573.1 15436 -6862.4 -6862.4 0.00060956 0.00051431 0.00045717 66984 2024-05-10 06:21:31,002 INFO [main.py:798]
{rank 0/128} MD step = 415900 step time: 00:00:00.366110 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:21:53,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 138.46 8367.8 15176 -6807.8 -6807.8 0.00043812 0.00030478 0.00056194 67016 2024-05-10 06:22:28,344 INFO [main.py:798]
{rank 0/128} MD step = 416000 step time: 00:00:00.354488 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:22:44,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 140.16 8533.3 15362 -6828.4 -6828.4 0.00053336 0.00038097 0.00043812 67037 2024-05-10 06:23:15,903 INFO [main.py:798]
{rank 0/128} MD step = 416100 step time: 00:00:00.370179 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:23:28,742 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 139.97 8596.7 15341 -6744.6 -6744.6 0.00022858 0.00029525 0.00042383 67054 2024-05-10 06:24:05,863 INFO [main.py:798]
{rank 0/128} MD step = 416200 step time: 00:00:00.300127 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:24:25,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 140.04 8412.3 15349 -6936.5 -6936.5 0.0003524 0.00045717 0.00051431 67068 2024-05-10 06:24:57,796 INFO [main.py:798]
{rank 0/128} MD step = 416300 step time: 00:00:00.316289 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:25:13,130 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 140.91 8604.2 15444 -6839.9 -6839.9 0.00019049 0.00036193 0.00043812 67082 2024-05-10 06:25:46,811 INFO [main.py:798]
{rank 0/128} MD step = 416400 step time: 00:00:00.330149 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:26:00,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 140.34 8581.8 15381 -6799.5 -6799.5 0.00030478 0.00038097 0.00041907 67108 2024-05-10 06:26:35,283 INFO [main.py:798]
{rank 0/128} MD step = 416500 step time: 00:00:00.329782 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:27:05,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 140.87 8560.5 15440 -6879.6 -6879.6 0.00034288 0.00046669 0.00053336 67105 2024-05-10 06:27:42,793 INFO [main.py:798]
{rank 0/128} MD step = 416600 step time: 00:00:00.369432 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:27:55,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 139.91 8493.9 15334 -6839.9 -6839.9 0.00027621 0.00024763 0.00060956 67115 2024-05-10 06:28:32,718 INFO [main.py:798]
{rank 0/128} MD step = 416700 step time: 00:00:00.407468 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:28:48,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 140.3 8539.8 15377 -6837.3 -6837.3 0.00028573 0.00020954 0.00037145 67132 2024-05-10 06:29:23,173 INFO [main.py:798]
{rank 0/128} MD step = 416800 step time: 00:00:00.390457 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:29:39,273 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 140.74 8641.9 15425 -6783.1 -6783.1 0.00013334 0.00040002 0.00047622 67148 2024-05-10 06:30:12,206 INFO [main.py:798]
{rank 0/128} MD step = 416900 step time: 00:00:00.369472 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:30:36,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 140.88 8622.6 15440 -6817.8 -6817.8 0.00034288 0.00029525 0.00040002 67151 2024-05-10 06:31:06,871 INFO [main.py:798]
{rank 0/128} MD step = 417000 step time: 00:00:00.319147 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:31:16,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 140.51 8588.9 15400 -6811.2 -6811.2 0.00030478 0.00036193 0.0003905 67173 2024-05-10 06:31:54,273 INFO [main.py:798]
{rank 0/128} MD step = 417100 step time: 00:00:00.338781 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:32:09,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 140.47 8558.4 15395 -6836.8 -6836.8 0.00038097 0.00047622 0.00045717 67183 2024-05-10 06:32:45,009 INFO [main.py:798]
{rank 0/128} MD step = 417200 step time: 00:00:00.418219 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:33:03,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 138.09 8209.1 15135 -6926 -6926 0.00045717 0.00040002 0.00036193 67183 2024-05-10 06:33:38,709 INFO [main.py:798]
{rank 0/128} MD step = 417300 step time: 00:00:00.391822 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:33:54,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 139.62 8552.3 15303 -6750.6 -6750.6 0.00030478 0.00041907 0.00060956 67182 2024-05-10 06:34:24,973 INFO [main.py:798]
{rank 0/128} MD step = 417400 step time: 00:00:00.383797 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:34:45,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 138.31 8374.8 15159 -6784.6 -6784.6 0.00049527 0.00038097 0.00052384 67224 2024-05-10 06:35:16,745 INFO [main.py:798]
{rank 0/128} MD step = 417500 step time: 00:00:00.365346 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:35:31,837 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 140.81 8571.2 15433 -6862 -6862 0.00028573 0.00045717 0.00062861 67218 2024-05-10 06:36:04,675 INFO [main.py:798]
{rank 0/128} MD step = 417600 step time: 00:00:00.274610 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:36:19,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 141.22 8523 15477 -6954.4 -6954.4 0.00040002 0.00026668 0.00047622 67229 2024-05-10 06:36:55,211 INFO [main.py:798]
{rank 0/128} MD step = 417700 step time: 00:00:00.353514 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:37:12,162 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 139.91 8455.9 15334 -6878.2 -6878.2 0.00020954 0.00017144 0.00045717 67253 2024-05-10 06:37:45,852 INFO [main.py:798]
{rank 0/128} MD step = 417800 step time: 00:00:00.302782 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:38:01,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 141.78 8714.3 15539 -6825 -6825 0.00049527 0.00022858 0.00051431 67282 2024-05-10 06:38:33,175 INFO [main.py:798]
{rank 0/128} MD step = 417900 step time: 00:00:00.334336 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:38:49,294 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 141.55 8676.6 15514 -6837.6 -6837.6 0.00057146 0.00032383 0.00060956 67281 2024-05-10 06:39:24,847 INFO [main.py:798]
{rank 0/128} MD step = 418000 step time: 00:00:00.327810 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:39:53,039 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 139.49 8370.6 15288 -6917.6 -6917.6 0.00026668 0.00041907 0.00053336 67284 2024-05-10 06:40:29,038 INFO [main.py:798]
{rank 0/128} MD step = 418100 step time: 00:00:00.425171 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:40:43,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 140.26 8563.6 15373 -6809 -6809 0.00022858 0.00024763 0.00041907 67308 2024-05-10 06:41:14,133 INFO [main.py:798]
{rank 0/128} MD step = 418200 step time: 00:00:00.326625 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:41:29,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 141.41 8596.3 15498 -6902 -6902 0.00017144 0.00038097 0.00060956 67328 2024-05-10 06:42:06,337 INFO [main.py:798]
{rank 0/128} MD step = 418300 step time: 00:00:00.395054 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:42:20,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 138.93 8397.8 15227 -6829.2 -6829.2 0.00034288 0.0003143 0.00047622 67376 2024-05-10 06:42:52,207 INFO [main.py:798]
{rank 0/128} MD step = 418400 step time: 00:00:00.474071 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:43:08,922 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 141.78 8760.2 15539 -6778.7 -6778.7 0.00053336 0.00045717 0.00053336 67375 2024-05-10 06:43:41,596 INFO [main.py:798]
{rank 0/128} MD step = 418500 step time: 00:00:00.438615 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:44:06,182 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 140.73 8628.4 15424 -6795.8 -6795.8 0.0004286 0.00038097 0.00060956 67390 2024-05-10 06:44:39,828 INFO [main.py:798]
{rank 0/128} MD step = 418600 step time: 00:00:00.401035 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:44:53,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 141.92 8792.1 15554 -6762.1 -6762.1 0.00036193 0.00051431 0.00049527 67425 2024-05-10 06:45:28,481 INFO [main.py:798]
{rank 0/128} MD step = 418700 step time: 00:00:00.431337 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:45:58,995 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 138.99 8450.2 15234 -6783.6 -6783.6 0.00045717 0.00045717 0.00061908 67459 2024-05-10 06:46:29,098 INFO [main.py:798]
{rank 0/128} MD step = 418800 step time: 00:00:00.300165 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:46:45,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 140.04 8444.9 15349 -6904.2 -6904.2 0.00045717 0.00041907 0.00049527 67456 2024-05-10 06:47:19,882 INFO [main.py:798]
{rank 0/128} MD step = 418900 step time: 00:00:00.371814 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:47:36,008 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 141.38 8641.6 15495 -6853.5 -6853.5 0.00041907 0.00053336 0.00038097 67509 2024-05-10 06:48:08,675 INFO [main.py:798]
{rank 0/128} MD step = 419000 step time: 00:00:00.416441 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:48:25,437 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 141.52 8652.1 15511 -6859 -6859 0.00051431 0.00043812 0.00045717 67506 2024-05-10 06:48:56,640 INFO [main.py:798]
{rank 0/128} MD step = 419100 step time: 00:00:00.281527 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:49:20,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 139.91 8507.9 15335 -6826.7 -6826.7 0.00030478 0.00051431 0.00041907 67526 2024-05-10 06:49:57,403 INFO [main.py:798]
{rank 0/128} MD step = 419200 step time: 00:00:00.331183 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:50:11,276 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 138.85 8377.1 15218 -6840.8 -6840.8 0.00049527 0.00022858 0.00060956 67550 2024-05-10 06:50:49,958 INFO [main.py:798]
{rank 0/128} MD step = 419300 step time: 00:00:00.345898 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:51:08,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 139.77 8438.3 15318 -6880.2 -6880.2 0.00038097 0.00036193 0.00060956 67575 2024-05-10 06:51:41,843 INFO [main.py:798]
{rank 0/128} MD step = 419400 step time: 00:00:00.295709 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:51:57,101 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 140.7 8545.8 15421 -6875.1 -6875.1 0.00049527 0.00047622 0.00053336 67605 2024-05-10 06:52:38,836 INFO [main.py:798]
{rank 0/128} MD step = 419500 step time: 00:00:00.418969 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:53:11,688 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 137.8 8258.4 15103 -6844.4 -6844.4 0.00040955 0.00026668 0.00053336 67617 2024-05-10 06:53:47,756 INFO [main.py:798]
{rank 0/128} MD step = 419600 step time: 00:00:00.319944 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:54:08,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 141.38 8705 15495 -6789.9 -6789.9 0.00022858 0.00019049 0.00068575 67614 2024-05-10 06:54:45,447 INFO [main.py:798]
{rank 0/128} MD step = 419700 step time: 00:00:00.372855 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:55:07,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 139.95 8459.8 15338 -6878.4 -6878.4 0.00019049 0.0003524 0.00055241 67635 2024-05-10 06:55:45,732 INFO [main.py:798]
{rank 0/128} MD step = 419800 step time: 00:00:00.408449 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:55:58,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 137.29 8194.5 15047 -6852.6 -6852.6 0.00030478 0.00040955 0.00040002 67627 2024-05-10 06:56:38,766 INFO [main.py:798]
{rank 0/128} MD step = 419900 step time: 00:00:00.369653 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:56:49,935 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 140.46 8494.4 15394 -6899.9 -6899.9 0.00040955 0.00045717 0.00049527 67673 2024-05-10 06:57:27,609 INFO [main.py:798]
{rank 0/128} MD step = 420000 step time: 00:00:00.361555 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:57:40,785 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 140.62 8493.7 15412 -6918.7 -6918.7 0.00022858 0.0003143 0.00034288 67688 2024-05-10 06:58:14,812 INFO [main.py:798]
{rank 0/128} MD step = 420100 step time: 00:00:00.354429 Performance: 33.208 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:58:27,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 139.38 8464.5 15276 -6811.2 -6811.2 0.00057146 0.00032383 0.00049527 67699 2024-05-10 06:58:59,883 INFO [main.py:798]
{rank 0/128} MD step = 420200 step time: 00:00:00.335300 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 06:59:15,192 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 137.32 8180.7 15050 -6869.3 -6869.3 0.00045717 0.00038097 0.00053336 67733 2024-05-10 06:59:47,700 INFO [main.py:798]
{rank 0/128} MD step = 420300 step time: 00:00:00.311184 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:00:00,561 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 139.1 8395.8 15245 -6849.6 -6849.6 0.00041907 0.00024763 0.00037145 67722 2024-05-10 07:00:38,468 INFO [main.py:798]
{rank 0/128} MD step = 420400 step time: 00:00:00.293117 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:00:50,114 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 140.93 8552.5 15447 -6894 -6894 0.00045717 0.00049527 0.00034764 67748 2024-05-10 07:01:31,406 INFO [main.py:798]
{rank 0/128} MD step = 420500 step time: 00:00:00.339993 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:01:49,097 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 139.15 8336.7 15251 -6914.4 -6914.4 0.00034288 0.00038097 0.00038097 67744 2024-05-10 07:02:26,149 INFO [main.py:798]
{rank 0/128} MD step = 420600 step time: 00:00:00.283673 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:02:42,414 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 139.35 8412.7 15273 -6860.2 -6860.2 0.00038097 0.00022858 0.00053336 67786 2024-05-10 07:03:15,631 INFO [main.py:798]
{rank 0/128} MD step = 420700 step time: 00:00:00.350945 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:03:29,102 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 139.84 8447 15327 -6879.6 -6879.6 0.00057146 0.00043812 0.00061908 67793 2024-05-10 07:04:03,182 INFO [main.py:798]
{rank 0/128} MD step = 420800 step time: 00:00:00.333733 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:04:16,882 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 140.99 8549.2 15452 -6903.2 -6903.2 0.00038097 0.00053336 0.00034288 67788 2024-05-10 07:04:49,929 INFO [main.py:798]
{rank 0/128} MD step = 420900 step time: 00:00:00.355664 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:05:08,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 140.96 8578.2 15450 -6871.4 -6871.4 0.00053336 0.00036193 0.00040478 67801 2024-05-10 07:05:43,069 INFO [main.py:798]
{rank 0/128} MD step = 421000 step time: 00:00:00.356945 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:05:56,784 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 139.8 8434.5 15322 -6887.7 -6887.7 0.00030478 0.00045717 0.00055241 67829 2024-05-10 07:06:31,173 INFO [main.py:798]
{rank 0/128} MD step = 421100 step time: 00:00:00.322603 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:07:00,398 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 140.9 8577.2 15443 -6865.5 -6865.5 0.00037145 0.00022858 0.00055241 67850 2024-05-10 07:07:35,158 INFO [main.py:798]
{rank 0/128} MD step = 421200 step time: 00:00:00.451175 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:07:50,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 140.99 8649.8 15452 -6802.7 -6802.7 0.00049527 0.00043812 0.00038097 67875 2024-05-10 07:08:24,272 INFO [main.py:798]
{rank 0/128} MD step = 421300 step time: 00:00:00.309357 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:08:45,730 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 140.93 8561.5 15446 -6884.4 -6884.4 0.0003905 0.00017144 0.00045717 67884 2024-05-10 07:09:23,004 INFO [main.py:798]
{rank 0/128} MD step = 421400 step time: 00:00:00.341210 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:09:37,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 141.65 8685.1 15525 -6839.6 -6839.6 0.00057146 0.00028573 0.00051431 67916 2024-05-10 07:10:16,865 INFO [main.py:798]
{rank 0/128} MD step = 421500 step time: 00:00:00.376991 Performance: 33.209 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:10:32,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 140.36 8535.6 15384 -6848.3 -6848.3 0.00024763 0.00045717 0.00049527 67915 2024-05-10 07:11:03,832 INFO [main.py:798]
{rank 0/128} MD step = 421600 step time: 00:00:00.351488 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:11:16,944 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 139.67 8546.9 15308 -6760.9 -6760.9 0.00057146 0.00030478 0.00030478 67929 2024-05-10 07:11:51,084 INFO [main.py:798]
{rank 0/128} MD step = 421700 step time: 00:00:00.341728 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:12:06,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 139.95 8443.1 15339 -6895.8 -6895.8 0.00032383 0.00049527 0.00049527 67900 2024-05-10 07:12:41,532 INFO [main.py:798]
{rank 0/128} MD step = 421800 step time: 00:00:00.356108 Performance: 33.211 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:12:54,475 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 139.44 8459.3 15283 -6823.3 -6823.3 0.00064766 0.00026668 0.00059051 67920 2024-05-10 07:13:27,710 INFO [main.py:798]
{rank 0/128} MD step = 421900 step time: 00:00:00.404592 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:13:42,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 140.92 8614.8 15445 -6830.5 -6830.5 0.00051431 0.00030478 0.00049527 67972 2024-05-10 07:14:15,716 INFO [main.py:798]
{rank 0/128} MD step = 422000 step time: 00:00:00.347961 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:14:38,371 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 140.86 8525.9 15439 -6913 -6913 0.00038097 0.00034288 0.00045717 67976 2024-05-10 07:15:10,445 INFO [main.py:798]
{rank 0/128} MD step = 422100 step time: 00:00:00.346218 Performance: 33.212 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:15:26,659 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 139.86 8424.7 15328 -6903.7 -6903.7 0.00053336 0.00011429 0.0003524 67998 2024-05-10 07:15:56,335 INFO [main.py:798]
{rank 0/128} MD step = 422200 step time: 00:00:00.331258 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:16:07,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 141.38 8647.3 15495 -6847.9 -6847.9 0.00047622 0.00049527 0.00045717 68029 2024-05-10 07:16:42,218 INFO [main.py:798]
{rank 0/128} MD step = 422300 step time: 00:00:00.254548 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:16:55,851 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 140.89 8636.5 15441 -6804.9 -6804.9 0.00040002 0.00034288 0.00049527 68042 2024-05-10 07:17:30,287 INFO [main.py:798]
{rank 0/128} MD step = 422400 step time: 00:00:00.312289 Performance: 33.215 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:17:48,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 138.46 8326.8 15176 -6848.8 -6848.8 0.0003143 0.00047622 0.00045717 68079 2024-05-10 07:18:26,219 INFO [main.py:798]
{rank 0/128} MD step = 422500 step time: 00:00:00.354715 Performance: 33.214 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:18:39,420 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 142.45 8755.2 15612 -6857 -6857 0.00041907 0.00040002 0.00056194 68089 2024-05-10 07:19:10,214 INFO [main.py:798]
{rank 0/128} MD step = 422600 step time: 00:00:00.338723 Performance: 33.215 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:19:22,753 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 139.97 8525.3 15341 -6815.3 -6815.3 0.00028573 0.00049527 0.00045717 68106 2024-05-10 07:19:57,833 INFO [main.py:798]
{rank 0/128} MD step = 422700 step time: 00:00:00.350882 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:20:09,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 139.75 8543.2 15316 -6773.1 -6773.1 0.00047622 0.00040002 0.00051431 68095 2024-05-10 07:20:47,148 INFO [main.py:798]
{rank 0/128} MD step = 422800 step time: 00:00:00.351760 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:21:00,426 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 140.31 8625.8 15378 -6751.9 -6751.9 0.00032383 0.00047622 0.00057146 68133 2024-05-10 07:21:35,557 INFO [main.py:798]
{rank 0/128} MD step = 422900 step time: 00:00:00.320262 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:21:49,884 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 138.78 8357.2 15210 -6853 -6853 0.00045717 0.00030478 0.00040002 68120 2024-05-10 07:22:26,577 INFO [main.py:798]
{rank 0/128} MD step = 423000 step time: 00:00:00.382899 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:22:51,947 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 140.14 8529 15359 -6830.2 -6830.2 0.00029049 0.00040002 0.00051431 68136 2024-05-10 07:23:22,828 INFO [main.py:798]
{rank 0/128} MD step = 423100 step time: 00:00:00.275288 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:23:38,001 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 139.14 8444.5 15250 -6805.4 -6805.4 0.00020954 0.00037145 0.00045241 68131 2024-05-10 07:24:15,064 INFO [main.py:798]
{rank 0/128} MD step = 423200 step time: 00:00:00.309088 Performance: 33.216 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:24:26,974 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 142.59 8701.9 15628 -6925.8 -6925.8 0.00015239 0.00041907 0.00057146 68160 2024-05-10 07:25:04,850 INFO [main.py:798]
{rank 0/128} MD step = 423300 step time: 00:00:00.395577 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:25:18,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 141.99 8732.2 15562 -6830.1 -6830.1 0.00053336 0.00041907 0.00053336 68185 2024-05-10 07:25:53,897 INFO [main.py:798]
{rank 0/128} MD step = 423400 step time: 00:00:00.399128 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-10 07:26:07,902 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 139.83 8449.3 15325 -6876 -6876 0.0003143 0.00047622 0.00049527 68188 2024-05-10 07:26:35,410 INFO [main.py:798]
{rank 0/128} MD step = 423500 step time: 00:00:00.279921 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-10 07:26:49,122 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 138.96 8373 15230 -6856.8 -6856.8 0.00019049 0.0003905 0.00059051 68226 2024-05-10 07:27:21,594 INFO [main.py:798]
{rank 0/128} MD step = 423600 step time: 00:00:00.273629 Performance: 33.219 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-10 07:27:35,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 138.43 8311.5 15172 -6860 -6860 0.00040955 0.00028573 0.0004286 68229 2024-05-10 07:28:10,486 INFO [main.py:798]
{rank 0/128} MD step = 423700 step time: 00:00:00.308900 Performance: 33.220 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-10 07:28:25,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 139.06 8458.6 15242 -6783 -6783 0.00040955 0.00059051 0.00039526 68271 2024-05-10 07:28:56,340 INFO [main.py:798]
{rank 0/128} MD step = 423800 step time: 00:00:00.342718 Performance: 33.221 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:29:08,390 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 139.61 8398.1 15301 -6903.3 -6903.3 0.00046669 0.00022858 0.00045717 68261 2024-05-10 07:29:45,908 INFO [main.py:798]
{rank 0/128} MD step = 423900 step time: 00:00:00.384429 Performance: 33.221 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:30:00,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 141.91 8716.3 15554 -6837.5 -6837.5 0.00053336 0.00041907 0.00041907 68302 2024-05-10 07:30:33,943 INFO [main.py:798]
{rank 0/128} MD step = 424000 step time: 00:00:00.373135 Performance: 33.222 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:30:46,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 139.64 8468 15305 -6837 -6837 0.00057146 0.00049527 0.00049527 68333 2024-05-10 07:31:20,710 INFO [main.py:798]
{rank 0/128} MD step = 424100 step time: 00:00:00.346119 Performance: 33.223 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:31:35,540 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 140.56 8676.7 15406 -6729 -6729 0.00045717 0.00047622 0.00049527 68319 2024-05-10 07:32:08,925 INFO [main.py:798]
{rank 0/128} MD step = 424200 step time: 00:00:00.351098 Performance: 33.223 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:32:24,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 140.85 8620 15437 -6817.3 -6817.3 0.00029525 0.00033335 0.00057146 68368 2024-05-10 07:33:00,235 INFO [main.py:798]
{rank 0/128} MD step = 424300 step time: 00:00:00.360391 Performance: 33.223 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:33:09,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 141.45 8637.3 15503 -6866 -6866 0.00045717 0.00053336 0.00045717 68380 2024-05-10 07:33:47,500 INFO [main.py:798]
{rank 0/128} MD step = 424400 step time: 00:00:00.278550 Performance: 33.224 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:34:01,036 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 138.34 8253.3 15163 -6909.5 -6909.5 0.00030478 0.00034288 0.00028573 68376 2024-05-10 07:34:39,484 INFO [main.py:798]
{rank 0/128} MD step = 424500 step time: 00:00:00.358104 Performance: 33.224 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:34:51,292 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 140.11 8505.3 15357 -6851.3 -6851.3 0.00036193 0.00030478 0.00059051 68397 2024-05-10 07:35:20,506 INFO [main.py:798]
{rank 0/128} MD step = 424600 step time: 00:00:00.294099 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:35:31,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 139.98 8491.8 15342 -6850.1 -6850.1 0.00040002 0.00030478 0.00043812 68418 2024-05-10 07:36:09,854 INFO [main.py:798]
{rank 0/128} MD step = 424700 step time: 00:00:00.284678 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:36:23,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 140.31 8529.5 15378 -6848.7 -6848.7 0.00034288 0.00045717 0.00053336 68422 2024-05-10 07:36:59,098 INFO [main.py:798]
{rank 0/128} MD step = 424800 step time: 00:00:00.358040 Performance: 33.227 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:37:13,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 140.44 8481.2 15393 -6911.6 -6911.6 0.00034288 0.00015239 0.00041907 68437 2024-05-10 07:37:49,108 INFO [main.py:798]
{rank 0/128} MD step = 424900 step time: 00:00:00.332177 Performance: 33.227 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:38:11,132 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 143.11 8832.6 15685 -6852.1 -6852.1 0.00046669 0.00045717 0.0003524 68439 2024-05-10 07:38:47,117 INFO [main.py:798]
{rank 0/128} MD step = 425000 step time: 00:00:00.323755 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:38:58,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 138.97 8375.2 15232 -6856.3 -6856.3 0.00041907 0.00053336 0.00057146 68468 2024-05-10 07:39:33,169 INFO [main.py:798]
{rank 0/128} MD step = 425100 step time: 00:00:00.325308 Performance: 33.227 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:39:49,968 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 139.96 8459.7 15340 -6880.4 -6880.4 0.00045717 0.00041907 0.00034288 68476 2024-05-10 07:40:21,176 INFO [main.py:798]
{rank 0/128} MD step = 425200 step time: 00:00:00.323268 Performance: 33.227 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:40:36,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 140.5 8632.1 15399 -6767 -6767 0.00053336 0.00024763 0.00038097 68517 2024-05-10 07:41:04,376 INFO [main.py:798]
{rank 0/128} MD step = 425300 step time: 00:00:00.324650 Performance: 33.229 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:41:16,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 138.83 8378.9 15216 -6837.3 -6837.3 0.00034288 0.00040002 0.00068575 68496 2024-05-10 07:41:47,622 INFO [main.py:798]
{rank 0/128} MD step = 425400 step time: 00:00:00.260000 Performance: 33.230 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:41:59,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 139.42 8448.8 15280 -6831.6 -6831.6 0.00019049 0.00030478 0.00045717 68549 2024-05-10 07:42:38,938 INFO [main.py:798]
{rank 0/128} MD step = 425500 step time: 00:00:00.284256 Performance: 33.230 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:42:51,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 141.77 8759.6 15539 -6778.9 -6778.9 0.00055241 0.00028573 0.00057146 68570 2024-05-10 07:43:24,373 INFO [main.py:798]
{rank 0/128} MD step = 425600 step time: 00:00:00.427828 Performance: 33.231 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:43:38,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 139.18 8421.2 15254 -6832.7 -6832.7 0.00044764 0.00045717 0.00053336 68588 2024-05-10 07:44:12,333 INFO [main.py:798]
{rank 0/128} MD step = 425700 step time: 00:00:00.349056 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:44:27,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 138.07 8364.2 15133 -6768.5 -6768.5 0.00038097 0.00038097 0.00045717 68597 2024-05-10 07:44:59,732 INFO [main.py:798]
{rank 0/128} MD step = 425800 step time: 00:00:00.308919 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:45:12,596 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 139.38 8383 15277 -6893.7 -6893.7 0.00022858 0.00030478 0.00049527 68581 2024-05-10 07:45:46,944 INFO [main.py:798]
{rank 0/128} MD step = 425900 step time: 00:00:00.289885 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:46:01,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 138.57 8340.4 15188 -6847.4 -6847.4 0.00040955 0.00045717 0.00047622 68631 2024-05-10 07:46:36,458 INFO [main.py:798]
{rank 0/128} MD step = 426000 step time: 00:00:00.404431 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:46:48,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 137.34 8221 15052 -6831.1 -6831.1 0.00038097 0.00045717 0.00032383 68633 2024-05-10 07:47:22,098 INFO [main.py:798]
{rank 0/128} MD step = 426100 step time: 00:00:00.360065 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:47:34,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 140.81 8551.2 15433 -6881.6 -6881.6 0.00038097 0.00041907 0.00045717 68625 2024-05-10 07:48:07,974 INFO [main.py:798]
{rank 0/128} MD step = 426200 step time: 00:00:00.321190 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:48:22,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 140.72 8543 15424 -6880.5 -6880.5 0.00045717 0.00048574 0.00045717 68665 2024-05-10 07:48:56,196 INFO [main.py:798]
{rank 0/128} MD step = 426300 step time: 00:00:00.318524 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:49:10,173 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 139.16 8360.5 15252 -6891.5 -6891.5 0.00048574 0.00053336 0.00036193 68684 2024-05-10 07:49:43,443 INFO [main.py:798]
{rank 0/128} MD step = 426400 step time: 00:00:00.415095 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:49:57,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 139.36 8550.4 15274 -6723.9 -6723.9 0.00030478 0.00030478 0.00053336 68711 2024-05-10 07:50:28,943 INFO [main.py:798]
{rank 0/128} MD step = 426500 step time: 00:00:00.392376 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:50:43,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 140.39 8582.5 15387 -6804.3 -6804.3 0.00049527 0.00030478 0.00030478 68707 2024-05-10 07:51:17,873 INFO [main.py:798]
{rank 0/128} MD step = 426600 step time: 00:00:00.309426 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:51:32,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 143.51 8950.5 15728 -6778 -6778 0.00030478 0.00041907 0.00034288 68726 2024-05-10 07:52:07,088 INFO [main.py:798]
{rank 0/128} MD step = 426700 step time: 00:00:00.301433 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:52:24,783 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 137.2 8221 15037 -6815.9 -6815.9 0.00047622 0.00015239 0.00030478 68750 2024-05-10 07:52:59,012 INFO [main.py:798]
{rank 0/128} MD step = 426800 step time: 00:00:00.314701 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:53:15,125 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 140.81 8615.3 15433 -6817.6 -6817.6 0.0004286 0.00059051 0.00047622 68760 2024-05-10 07:53:48,848 INFO [main.py:798]
{rank 0/128} MD step = 426900 step time: 00:00:00.335700 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:54:03,231 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 141.53 8687.2 15512 -6824.6 -6824.6 0.00030478 0.00022858 0.00041907 68797 2024-05-10 07:54:36,742 INFO [main.py:798]
{rank 0/128} MD step = 427000 step time: 00:00:00.307744 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:54:50,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 139.04 8479.4 15239 -6759.6 -6759.6 0.00030478 0.00047622 0.00038097 68804 2024-05-10 07:55:25,211 INFO [main.py:798]
{rank 0/128} MD step = 427100 step time: 00:00:00.327802 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:55:39,190 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 140.07 8452.8 15352 -6899.2 -6899.2 0.00049527 0.00026668 0.00064766 68797 2024-05-10 07:56:14,884 INFO [main.py:798]
{rank 0/128} MD step = 427200 step time: 00:00:00.312347 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:56:29,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 139.32 8436.4 15270 -6833.1 -6833.1 5.7146e-05 0.00041907 0.00044764 68853 2024-05-10 07:57:06,192 INFO [main.py:798]
{rank 0/128} MD step = 427300 step time: 00:00:00.294457 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:57:35,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 139.66 8480.1 15307 -6826.5 -6826.5 0.00022858 0.00049527 0.00059051 68834 2024-05-10 07:58:12,744 INFO [main.py:798]
{rank 0/128} MD step = 427400 step time: 00:00:00.264747 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 07:58:27,377 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 140.2 8502.1 15366 -6864 -6864 0.00057146 0.00038097 0.00057146 68860 2024-05-10 07:59:07,077 INFO [main.py:798]
{rank 0/128} MD step = 427500 step time: 00:00:00.255292 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 07:59:23,321 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 139.26 8432.2 15263 -6830.5 -6830.5 0.00032621 0.00041907 0.00034288 68878 2024-05-10 08:00:02,198 INFO [main.py:798]
{rank 0/128} MD step = 427600 step time: 00:00:00.314439 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:00:12,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 139.22 8422.9 15258 -6835.5 -6835.5 0.00030478 0.00041907 0.00033335 68894 2024-05-10 08:00:51,933 INFO [main.py:798]
{rank 0/128} MD step = 427700 step time: 00:00:00.378918 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:01:22,242 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 140.62 8558.2 15412 -6853.9 -6853.9 0.00022858 0.00043812 0.00045717 68891 2024-05-10 08:01:54,599 INFO [main.py:798]
{rank 0/128} MD step = 427800 step time: 00:00:00.309092 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:02:18,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 140.04 8493.4 15349 -6855.3 -6855.3 0.00055241 0.00034288 0.00038097 68926 2024-05-10 08:02:54,977 INFO [main.py:798]
{rank 0/128} MD step = 427900 step time: 00:00:00.338727 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:03:17,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 139.02 8357.9 15237 -6879.4 -6879.4 0.0003905 0.00038097 0.00053336 68909 2024-05-10 08:03:51,819 INFO [main.py:798]
{rank 0/128} MD step = 428000 step time: 00:00:00.341814 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:04:17,160 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 140.26 8599.9 15373 -6773 -6773 0.00030478 0.00024763 0.00057146 68969 2024-05-10 08:04:54,062 INFO [main.py:798]
{rank 0/128} MD step = 428100 step time: 00:00:00.363325 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:05:07,510 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 139.99 8457 15343 -6885.7 -6885.7 0.0004286 0.00043812 0.00053336 68979 2024-05-10 08:05:43,289 INFO [main.py:798]
{rank 0/128} MD step = 428200 step time: 00:00:00.338121 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:05:56,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 140.68 8643.6 15418 -6774.7 -6774.7 0.00030478 0.00047622 0.00060956 68979 2024-05-10 08:06:33,782 INFO [main.py:798]
{rank 0/128} MD step = 428300 step time: 00:00:00.361026 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:06:46,926 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 139.84 8540.3 15327 -6786.9 -6786.9 0.00020954 0.00041907 0.00041907 69018 2024-05-10 08:07:22,813 INFO [main.py:798]
{rank 0/128} MD step = 428400 step time: 00:00:00.335747 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:07:35,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 139.72 8513.4 15314 -6800.1 -6800.1 0.00059527 0.00034288 0.00055241 69019 2024-05-10 08:08:08,621 INFO [main.py:798]
{rank 0/128} MD step = 428500 step time: 00:00:00.307128 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:08:30,948 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 140.89 8618.2 15442 -6823.6 -6823.6 0.00026668 0.00053336 0.00040002 69047 2024-05-10 08:09:04,333 INFO [main.py:798]
{rank 0/128} MD step = 428600 step time: 00:00:00.305823 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:09:17,733 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 140.73 8618.7 15425 -6806 -6806 0.00032383 0.00047622 0.00043812 69091 2024-05-10 08:09:59,547 INFO [main.py:798]
{rank 0/128} MD step = 428700 step time: 00:00:00.290975 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:10:23,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 141.04 8639 15458 -6819.2 -6819.2 0.00032383 0.00034288 0.00060956 69079 2024-05-10 08:10:59,276 INFO [main.py:798]
{rank 0/128} MD step = 428800 step time: 00:00:00.307162 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:11:13,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 138.31 8252.8 15159 -6906.3 -6906.3 0.00024763 0.00036193 0.00049527 69062 2024-05-10 08:11:51,627 INFO [main.py:798]
{rank 0/128} MD step = 428900 step time: 00:00:00.280749 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:12:04,732 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 139.68 8433.4 15309 -6875.4 -6875.4 0.00047622 0.0004286 0.00063337 69097 2024-05-10 08:12:45,299 INFO [main.py:798]
{rank 0/128} MD step = 429000 step time: 00:00:00.293829 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:13:02,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 140.94 8575.5 15447 -6871.2 -6871.2 0.00038097 0.00046669 0.00038097 69108 2024-05-10 08:13:39,042 INFO [main.py:798]
{rank 0/128} MD step = 429100 step time: 00:00:00.346459 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:13:50,641 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 141.26 8555.8 15482 -6926.2 -6926.2 0.00026668 0.00057146 0.00045717 69136 2024-05-10 08:14:27,208 INFO [main.py:798]
{rank 0/128} MD step = 429200 step time: 00:00:00.322058 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:14:36,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 140.62 8537.6 15412 -6874.4 -6874.4 0.00055241 0.00017144 0.00053336 69164 2024-05-10 08:15:12,587 INFO [main.py:798]
{rank 0/128} MD step = 429300 step time: 00:00:00.293759 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:15:24,448 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 138.21 8235.4 15148 -6912.9 -6912.9 0.00030478 0.00050955 0.00040002 69174 2024-05-10 08:15:59,996 INFO [main.py:798]
{rank 0/128} MD step = 429400 step time: 00:00:00.330863 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:16:13,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 141.24 8655.3 15481 -6825.3 -6825.3 0.00041907 0.00045717 0.00030478 69195 2024-05-10 08:16:47,901 INFO [main.py:798]
{rank 0/128} MD step = 429500 step time: 00:00:00.331242 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:17:04,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 139.46 8405.7 15285 -6879.4 -6879.4 0.00041907 0.00038097 0.00043812 69214 2024-05-10 08:17:38,402 INFO [main.py:798]
{rank 0/128} MD step = 429600 step time: 00:00:00.307845 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:17:52,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 140.85 8647.5 15438 -6790.2 -6790.2 0.00049527 0.00017144 0.00036193 69225 2024-05-10 08:18:28,328 INFO [main.py:798]
{rank 0/128} MD step = 429700 step time: 00:00:00.356688 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:18:44,009 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 141.88 8650.3 15550 -6899.9 -6899.9 0.00019049 0.00030478 0.00049527 69232 2024-05-10 08:19:20,230 INFO [main.py:798]
{rank 0/128} MD step = 429800 step time: 00:00:00.373216 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:19:53,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 139.89 8460.8 15332 -6871.3 -6871.3 0.00040002 0.00053336 0.00030954 69230 2024-05-10 08:20:26,631 INFO [main.py:798]
{rank 0/128} MD step = 429900 step time: 00:00:00.359458 Performance: 33.233 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:20:41,579 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 140.18 8438 15364 -6926 -6926 0.00051431 0.00057146 0.00043812 69252 2024-05-10 08:21:13,182 INFO [main.py:798]
{rank 0/128} MD step = 430000 step time: 00:00:00.335863 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:21:28,029 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 138.38 8315.6 15167 -6851.5 -6851.5 0.00043812 0.00041907 0.00050955 69279 2024-05-10 08:21:59,070 INFO [main.py:798]
{rank 0/128} MD step = 430100 step time: 00:00:00.314034 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:22:13,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 139.44 8460.6 15283 -6822.4 -6822.4 0.00053336 0.00032383 0.00071433 69276 2024-05-10 08:22:43,903 INFO [main.py:798]
{rank 0/128} MD step = 430200 step time: 00:00:00.300846 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:23:14,176 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 143.04 8882.8 15678 -6795 -6795 0.00030478 0.00034288 0.00041907 69306 2024-05-10 08:23:48,803 INFO [main.py:798]
{rank 0/128} MD step = 430300 step time: 00:00:00.372536 Performance: 33.234 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:24:02,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 141.34 8728 15491 -6762.8 -6762.8 0.00055241 0.00019049 0.00062861 69333 2024-05-10 08:24:35,336 INFO [main.py:798]
{rank 0/128} MD step = 430400 step time: 00:00:00.380746 Performance: 33.235 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:24:49,497 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 140.85 8545.5 15437 -6891.6 -6891.6 0.00052384 0.00047622 0.00049527 69305 2024-05-10 08:25:20,220 INFO [main.py:798]
{rank 0/128} MD step = 430500 step time: 00:00:00.284859 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:25:36,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 140.98 8501.8 15452 -6949.8 -6949.8 0.00064766 0.00041907 0.00034288 69309 2024-05-10 08:26:12,819 INFO [main.py:798]
{rank 0/128} MD step = 430600 step time: 00:00:00.310897 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:26:28,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 139.08 8460.3 15243 -6782.5 -6782.5 0.00026668 0.00038097 0.00026668 69355 2024-05-10 08:27:05,696 INFO [main.py:798]
{rank 0/128} MD step = 430700 step time: 00:00:00.280896 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:27:18,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 140.3 8480.3 15377 -6896.5 -6896.5 0.00036193 0.00040002 0.00053336 69368 2024-05-10 08:27:54,484 INFO [main.py:798]
{rank 0/128} MD step = 430800 step time: 00:00:00.388451 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:28:08,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 139.04 8341.9 15239 -6896.6 -6896.6 0.00022858 0.00057146 0.00043812 69389 2024-05-10 08:28:40,128 INFO [main.py:798]
{rank 0/128} MD step = 430900 step time: 00:00:00.366959 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 08:28:53,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 141.26 8607.6 15482 -6874.2 -6874.2 0.00038097 0.00038097 0.00056194 69400 2024-05-10 08:29:24,773 INFO [main.py:798]
{rank 0/128} MD step = 431000 step time: 00:00:00.329123 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:29:38,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 142.88 8731.1 15660 -6928.5 -6928.5 0.00011905 0.00043812 0.00045717 69414 2024-05-10 08:30:13,369 INFO [main.py:798]
{rank 0/128} MD step = 431100 step time: 00:00:00.380160 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:30:30,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 140.15 8530.6 15361 -6830.3 -6830.3 0.00038097 0.00051431 0.00060956 69409 2024-05-10 08:31:05,230 INFO [main.py:798]
{rank 0/128} MD step = 431200 step time: 00:00:00.372309 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:31:18,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 142.57 8811.2 15626 -6814.7 -6814.7 0.00046669 0.00030478 0.00045717 69469 2024-05-10 08:31:53,655 INFO [main.py:798]
{rank 0/128} MD step = 431300 step time: 00:00:00.337702 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:32:09,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 139.72 8389.9 15313 -6923.1 -6923.1 0.00057146 0.00011429 0.00047622 69486 2024-05-10 08:32:44,288 INFO [main.py:798]
{rank 0/128} MD step = 431400 step time: 00:00:00.335985 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:33:00,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 141.1 8609.2 15465 -6855.3 -6855.3 0.00053336 0.00047622 0.00038097 69474 2024-05-10 08:33:33,737 INFO [main.py:798]
{rank 0/128} MD step = 431500 step time: 00:00:00.324881 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:33:48,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 137.89 8287.4 15113 -6825.4 -6825.4 0.00022858 0.00036193 0.00064766 69500 2024-05-10 08:34:22,273 INFO [main.py:798]
{rank 0/128} MD step = 431600 step time: 00:00:00.363280 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:34:37,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 140.65 8601.2 15415 -6814.2 -6814.2 0.00047622 0.00041907 0.00053336 69530 2024-05-10 08:35:07,028 INFO [main.py:798]
{rank 0/128} MD step = 431700 step time: 00:00:00.322344 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:35:19,608 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 137.33 8204.5 15052 -6847.3 -6847.3 0.00030478 0.00038097 0.00038097 69533 2024-05-10 08:35:59,248 INFO [main.py:798]
{rank 0/128} MD step = 431800 step time: 00:00:00.367314 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:36:17,464 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 140.41 8551.3 15389 -6837.3 -6837.3 0.00041907 0.00040002 0.00030478 69561 2024-05-10 08:36:52,412 INFO [main.py:798]
{rank 0/128} MD step = 431900 step time: 00:00:00.391494 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:37:07,210 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 140.18 8487.3 15364 -6876.8 -6876.8 0.00030478 0.00041907 0.00068575 69582 2024-05-10 08:37:38,515 INFO [main.py:798]
{rank 0/128} MD step = 432000 step time: 00:00:00.389256 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:37:52,838 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 135.76 8040.6 14880 -6839 -6839 0.00038097 0.00053336 0.00058099 69597 2024-05-10 08:38:23,469 INFO [main.py:798]
{rank 0/128} MD step = 432100 step time: 00:00:00.301894 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:38:38,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 138.46 8326 15175 -6849.1 -6849.1 0.00038097 0.00037145 0.00043812 69614 2024-05-10 08:39:13,263 INFO [main.py:798]
{rank 0/128} MD step = 432200 step time: 00:00:00.316077 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:39:29,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 141.66 8587.3 15526 -6938.5 -6938.5 0.00040002 0.00045717 0.00046669 69621 2024-05-10 08:40:04,704 INFO [main.py:798]
{rank 0/128} MD step = 432300 step time: 00:00:00.272607 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:40:33,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 140.62 8619.2 15412 -6792.6 -6792.6 0.00027621 0.00040002 0.00064766 69659 2024-05-10 08:41:09,076 INFO [main.py:798]
{rank 0/128} MD step = 432400 step time: 00:00:00.281295 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:41:26,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 137.86 8226.2 15110 -6883.8 -6883.8 0.00026668 0.00030478 0.00038097 69665 2024-05-10 08:42:02,409 INFO [main.py:798]
{rank 0/128} MD step = 432500 step time: 00:00:00.316152 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:42:14,303 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 138.78 8326.6 15210 -6883.8 -6883.8 0.00043812 0.00048574 0.00055241 69659 2024-05-10 08:42:47,815 INFO [main.py:798]
{rank 0/128} MD step = 432600 step time: 00:00:00.366557 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:43:03,826 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 139.51 8412.5 15290 -6877.7 -6877.7 0.00036193 0.00045717 0.00036193 69698 2024-05-10 08:43:41,559 INFO [main.py:798]
{rank 0/128} MD step = 432700 step time: 00:00:00.423813 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:44:00,492 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 140.24 8563.6 15371 -6807.2 -6807.2 0.00038097 0.00045717 0.00034288 69719 2024-05-10 08:44:34,724 INFO [main.py:798]
{rank 0/128} MD step = 432800 step time: 00:00:00.378738 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:44:55,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 138.19 8368.7 15146 -6777.2 -6777.2 0.00038097 0.00034288 0.00043812 69751 2024-05-10 08:45:28,221 INFO [main.py:798]
{rank 0/128} MD step = 432900 step time: 00:00:00.367481 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:45:48,532 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 140.51 8531.8 15400 -6868.4 -6868.4 0.00014287 0.00045717 0.00045717 69746 2024-05-10 08:46:21,061 INFO [main.py:798]
{rank 0/128} MD step = 433000 step time: 00:00:00.371002 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:46:39,708 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 141.03 8637.6 15457 -6819.5 -6819.5 0.00043812 0.00034288 0.00045717 69778 2024-05-10 08:47:10,504 INFO [main.py:798]
{rank 0/128} MD step = 433100 step time: 00:00:00.406933 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:47:27,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 140.42 8609.5 15390 -6780.2 -6780.2 0.00043812 0.00045717 0.00038097 69770 2024-05-10 08:48:01,956 INFO [main.py:798]
{rank 0/128} MD step = 433200 step time: 00:00:00.363936 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:48:14,084 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 141.48 8647.6 15507 -6858.9 -6858.9 0.00055241 0.00026668 0.00068575 69789 2024-05-10 08:48:48,062 INFO [main.py:798]
{rank 0/128} MD step = 433300 step time: 00:00:00.289854 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:49:07,969 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 139.04 8358 15239 -6881.4 -6881.4 0.00040002 0.0003905 0.00051431 69816 2024-05-10 08:49:45,229 INFO [main.py:798]
{rank 0/128} MD step = 433400 step time: 00:00:00.336998 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:50:01,194 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 137.86 8282.8 15110 -6827.1 -6827.1 0.00034288 0.00030478 0.00053336 69825 2024-05-10 08:50:36,648 INFO [main.py:798]
{rank 0/128} MD step = 433500 step time: 00:00:00.419848 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:50:53,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 139.35 8433.5 15273 -6839.9 -6839.9 0.0004286 0.00034288 0.00038097 69836 2024-05-10 08:51:28,448 INFO [main.py:798]
{rank 0/128} MD step = 433600 step time: 00:00:00.356824 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:51:44,440 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 140.52 8607.8 15401 -6793.1 -6793.1 0.00038097 0.00053336 0.00057146 69855 2024-05-10 08:52:18,220 INFO [main.py:798]
{rank 0/128} MD step = 433700 step time: 00:00:00.311858 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:52:33,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 138.73 8479 15206 -6726.5 -6726.5 0.00038097 0.00015239 0.00047622 69875 2024-05-10 08:53:07,477 INFO [main.py:798]
{rank 0/128} MD step = 433800 step time: 00:00:00.288118 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:53:22,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 139.58 8434.9 15298 -6862.8 -6862.8 0.00060956 0.00026668 0.00038097 69904 2024-05-10 08:53:58,011 INFO [main.py:798]
{rank 0/128} MD step = 433900 step time: 00:00:00.292206 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:54:16,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 138.5 8309.5 15180 -6870.2 -6870.2 0.00034288 0.00057146 0.00053336 69920 2024-05-10 08:54:54,119 INFO [main.py:798]
{rank 0/128} MD step = 434000 step time: 00:00:00.338366 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:55:14,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 142.95 8804.6 15668 -6863 -6863 0.00038097 0.00032383 0.00049527 69914 2024-05-10 08:55:51,431 INFO [main.py:798]
{rank 0/128} MD step = 434100 step time: 00:00:00.337846 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:56:06,343 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 140.47 8583.9 15396 -6811.8 -6811.8 0.00038097 0.00047622 0.00049527 69929 2024-05-10 08:56:44,671 INFO [main.py:798]
{rank 0/128} MD step = 434200 step time: 00:00:00.352866 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:57:07,788 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 140.5 8540.1 15399 -6858.9 -6858.9 0.00048574 0.00028573 0.00045717 69961 2024-05-10 08:57:44,059 INFO [main.py:798]
{rank 0/128} MD step = 434300 step time: 00:00:00.429705 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:57:59,819 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 140.61 8556.8 15411 -6854.6 -6854.6 0.00043812 0.00030478 0.00060956 69961 2024-05-10 08:58:35,220 INFO [main.py:798]
{rank 0/128} MD step = 434400 step time: 00:00:00.428772 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:58:54,486 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 140.2 8473.1 15366 -6892.9 -6892.9 0.00036193 0.00040002 0.00045717 69969 2024-05-10 08:59:23,070 INFO [main.py:798]
{rank 0/128} MD step = 434500 step time: 00:00:00.335906 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 08:59:37,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 141.97 8728.4 15560 -6832 -6832 0.00041907 0.00055241 0.00045717 69992 2024-05-10 09:00:13,839 INFO [main.py:798]
{rank 0/128} MD step = 434600 step time: 00:00:00.317945 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:00:32,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 139.19 8416.4 15256 -6839.3 -6839.3 0.00043812 0.00030478 0.00038097 70003 2024-05-10 09:01:06,154 INFO [main.py:798]
{rank 0/128} MD step = 434700 step time: 00:00:00.320420 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:01:23,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 140.22 8524.6 15368 -6843.2 -6843.2 0.00057146 0.00053336 0.00053336 70022 2024-05-10 09:01:57,522 INFO [main.py:798]
{rank 0/128} MD step = 434800 step time: 00:00:00.384035 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:02:13,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 140.47 8567.2 15396 -6828.6 -6828.6 0.00036193 0.00030478 0.00057146 70029 2024-05-10 09:02:48,221 INFO [main.py:798]
{rank 0/128} MD step = 434900 step time: 00:00:00.316643 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:03:12,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 141.04 8610.6 15458 -6847.6 -6847.6 0.00055241 0.00032383 0.00053336 70065 2024-05-10 09:03:45,043 INFO [main.py:798]
{rank 0/128} MD step = 435000 step time: 00:00:00.437382 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:04:03,030 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 137.83 8228.2 15106 -6877.7 -6877.7 0.00028573 0.00038097 0.00053336 70066 2024-05-10 09:04:34,592 INFO [main.py:798]
{rank 0/128} MD step = 435100 step time: 00:00:00.316263 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:04:48,925 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 141.59 8645.6 15518 -6872.5 -6872.5 0.00053336 0.00053336 0.00041907 70105 2024-05-10 09:05:24,588 INFO [main.py:798]
{rank 0/128} MD step = 435200 step time: 00:00:00.290339 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:06:11,468 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 140.5 8555.6 15399 -6843 -6843 0.00026668 0.00011429 0.00040002 70133 2024-05-10 09:06:47,069 INFO [main.py:798]
{rank 0/128} MD step = 435300 step time: 00:00:00.362347 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:06:56,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 138.18 8328.7 15145 -6816.1 -6816.1 0.00034288 0.00040002 0.00045717 70138 2024-05-10 09:07:33,667 INFO [main.py:798]
{rank 0/128} MD step = 435400 step time: 00:00:00.398345 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:07:46,530 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 139.27 8466.7 15264 -6797.2 -6797.2 0.00049527 0.00030478 0.00040002 70142 2024-05-10 09:08:20,681 INFO [main.py:798]
{rank 0/128} MD step = 435500 step time: 00:00:00.320819 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:08:33,949 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 138.93 8312.8 15227 -6914.3 -6914.3 0.00053336 0.00036193 0.00041907 70163 2024-05-10 09:09:07,794 INFO [main.py:798]
{rank 0/128} MD step = 435600 step time: 00:00:00.320815 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:09:20,816 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 139.37 8450.5 15275 -6824.5 -6824.5 0.00040002 0.00048574 0.00059051 70187 2024-05-10 09:09:55,745 INFO [main.py:798]
{rank 0/128} MD step = 435700 step time: 00:00:00.307559 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:10:12,007 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 140.14 8548.1 15360 -6811.9 -6811.9 0.00041907 0.00030478 0.00041907 70213 2024-05-10 09:10:48,507 INFO [main.py:798]
{rank 0/128} MD step = 435800 step time: 00:00:00.306498 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:11:05,031 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 140.87 8582 15440 -6857.8 -6857.8 0.00041907 0.00037145 0.00055241 70212 2024-05-10 09:11:39,894 INFO [main.py:798]
{rank 0/128} MD step = 435900 step time: 00:00:00.432854 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:11:55,914 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 140.46 8556.4 15395 -6838.2 -6838.2 0.0004905 0.00026668 0.00057146 70238 2024-05-10 09:12:30,462 INFO [main.py:798]
{rank 0/128} MD step = 436000 step time: 00:00:00.461040 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:12:43,435 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 140.27 8537.7 15374 -6835.9 -6835.9 0.00045717 0.00028573 0.00038097 70254 2024-05-10 09:13:13,129 INFO [main.py:798]
{rank 0/128} MD step = 436100 step time: 00:00:00.346499 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:13:29,712 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 138.77 8344.1 15209 -6865.1 -6865.1 0.00038097 0.00040002 0.00034288 70261 2024-05-10 09:14:06,670 INFO [main.py:798]
{rank 0/128} MD step = 436200 step time: 00:00:00.337512 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:14:24,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 139.64 8500.8 15304 -6803.5 -6803.5 0.00015239 0.00053336 0.00048574 70264 2024-05-10 09:14:58,770 INFO [main.py:798]
{rank 0/128} MD step = 436300 step time: 00:00:00.380133 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:15:16,536 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 140 8474.3 15344 -6869.8 -6869.8 0.00038097 0.00048574 0.00053336 70282 2024-05-10 09:15:48,362 INFO [main.py:798]
{rank 0/128} MD step = 436400 step time: 00:00:00.290681 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:16:04,635 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 139.88 8473.1 15331 -6858.4 -6858.4 0.00043812 0.00015239 0.00043812 70294 2024-05-10 09:16:40,691 INFO [main.py:798]
{rank 0/128} MD step = 436500 step time: 00:00:00.393467 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:16:54,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 140.34 8635.2 15381 -6745.8 -6745.8 0.00053336 0.00049527 0.00045717 70345 2024-05-10 09:17:30,471 INFO [main.py:798]
{rank 0/128} MD step = 436600 step time: 00:00:00.494901 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:17:48,683 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 139.62 8465.1 15302 -6837 -6837 0.00041907 0.00045717 0.00040955 70337 2024-05-10 09:18:21,239 INFO [main.py:798]
{rank 0/128} MD step = 436700 step time: 00:00:00.327238 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:18:34,705 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 141.21 8695.5 15477 -6781.6 -6781.6 0.00038097 0.00025716 0.00040955 70401 2024-05-10 09:19:09,917 INFO [main.py:798]
{rank 0/128} MD step = 436800 step time: 00:00:00.350818 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:19:25,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 142.86 8871.9 15658 -6786.3 -6786.3 0.00034288 0.00049527 0.00045717 70400 2024-05-10 09:19:59,663 INFO [main.py:798]
{rank 0/128} MD step = 436900 step time: 00:00:00.343068 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:20:18,726 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 139.05 8392.3 15240 -6847.5 -6847.5 0.00028097 0.00037145 0.00049527 70387 2024-05-10 09:20:51,406 INFO [main.py:798]
{rank 0/128} MD step = 437000 step time: 00:00:00.322981 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:21:12,141 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 140.2 8504.1 15366 -6862.2 -6862.2 0.00038097 0.00030478 0.00019049 70375 2024-05-10 09:21:47,224 INFO [main.py:798]
{rank 0/128} MD step = 437100 step time: 00:00:00.285462 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:22:05,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 140.05 8433.5 15350 -6916.3 -6916.3 0.00053336 0.00051431 0.00057146 70378 2024-05-10 09:22:41,209 INFO [main.py:798]
{rank 0/128} MD step = 437200 step time: 00:00:00.295993 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:22:55,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 140.8 8638.8 15432 -6792.7 -6792.7 0.00026668 0.00041907 0.00030478 70407 2024-05-10 09:23:31,104 INFO [main.py:798]
{rank 0/128} MD step = 437300 step time: 00:00:00.342669 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:23:58,638 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 140.46 8547 15395 -6847.5 -6847.5 0.00030478 0.00045241 0.00046669 70440 2024-05-10 09:24:30,543 INFO [main.py:798]
{rank 0/128} MD step = 437400 step time: 00:00:00.296256 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:24:46,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 142.71 8773.2 15641 -6867.5 -6867.5 0.00050479 0.00028573 0.00028573 70449 2024-05-10 09:25:26,162 INFO [main.py:798]
{rank 0/128} MD step = 437500 step time: 00:00:00.345897 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:25:48,171 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 140.99 8539 15453 -6914 -6914 0.00034288 0.00038097 0.00064766 70468 2024-05-10 09:26:24,401 INFO [main.py:798]
{rank 0/128} MD step = 437600 step time: 00:00:00.409471 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:26:46,337 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 139.66 8422.5 15307 -6884.4 -6884.4 0.00053336 0.00026668 0.00064766 70480 2024-05-10 09:27:19,924 INFO [main.py:798]
{rank 0/128} MD step = 437700 step time: 00:00:00.412326 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:27:40,189 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 139.62 8518.7 15303 -6784 -6784 0.00045717 0.00019049 0.00060956 70514 2024-05-10 09:28:12,006 INFO [main.py:798]
{rank 0/128} MD step = 437800 step time: 00:00:00.408773 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:28:21,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 139.41 8465.6 15279 -6813.4 -6813.4 0.00045717 0.00045717 0.00038097 70548 2024-05-10 09:28:59,201 INFO [main.py:798]
{rank 0/128} MD step = 437900 step time: 00:00:00.268847 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:29:25,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 140.4 8571.1 15388 -6816.5 -6816.5 0.00022858 0.00053336 0.00036193 70567 2024-05-10 09:30:02,695 INFO [main.py:798]
{rank 0/128} MD step = 438000 step time: 00:00:00.314441 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:30:20,568 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 138.83 8351.7 15216 -6864.3 -6864.3 0.00020954 0.00049527 0.00047622 70581 2024-05-10 09:30:53,098 INFO [main.py:798]
{rank 0/128} MD step = 438100 step time: 00:00:00.310230 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:31:12,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 137.18 8187.4 15035 -6848 -6848 0.00041907 0.00028573 0.00040955 70576 2024-05-10 09:31:45,168 INFO [main.py:798]
{rank 0/128} MD step = 438200 step time: 00:00:00.295550 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:31:59,658 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 138.54 8379.7 15184 -6804.7 -6804.7 0.00050479 0.00026668 0.00053336 70616 2024-05-10 09:32:39,237 INFO [main.py:798]
{rank 0/128} MD step = 438300 step time: 00:00:00.284471 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:33:00,758 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 139.25 8447.7 15262 -6814.7 -6814.7 0.00043812 0.00034764 0.00064766 70619 2024-05-10 09:33:37,200 INFO [main.py:798]
{rank 0/128} MD step = 438400 step time: 00:00:00.441099 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:33:51,718 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 139.97 8564.5 15341 -6776.7 -6776.7 0.00034288 0.00026668 0.00040002 70647 2024-05-10 09:34:30,783 INFO [main.py:798]
{rank 0/128} MD step = 438500 step time: 00:00:00.364781 Performance: 33.237 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:34:44,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 139.54 8425.4 15294 -6868.4 -6868.4 0.00036193 0.00027621 0.00045717 70632 2024-05-10 09:35:13,129 INFO [main.py:798]
{rank 0/128} MD step = 438600 step time: 00:00:00.295880 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:35:37,093 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 140.59 8608.8 15409 -6799.7 -6799.7 0.00019049 0.00045717 0.00051431 70682 2024-05-10 09:36:08,975 INFO [main.py:798]
{rank 0/128} MD step = 438700 step time: 00:00:00.318501 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:36:29,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 140.81 8733.7 15433 -6699.8 -6699.8 0.00055241 0.00047622 0.00041907 70682 2024-05-10 09:37:03,845 INFO [main.py:798]
{rank 0/128} MD step = 438800 step time: 00:00:00.312943 Performance: 33.238 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-10 09:37:16,291 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 139.45 8399.8 15284 -6884.1 -6884.1 0.00026668 0.00045717 0.00045717 70699 2024-05-10 09:37:46,283 INFO [main.py:798]
{rank 0/128} MD step = 438900 step time: 00:00:00.305643 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:38:04,269 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 138.78 8379 15210 -6831.3 -6831.3 0.00037145 0.00036193 0.00038097 70731 2024-05-10 09:38:39,652 INFO [main.py:798]
{rank 0/128} MD step = 439000 step time: 00:00:00.292132 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:38:57,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 141.15 8632.3 15470 -6837.6 -6837.6 0.00040955 0.00024763 0.00038097 70744 2024-05-10 09:39:31,381 INFO [main.py:798]
{rank 0/128} MD step = 439100 step time: 00:00:00.371469 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:39:47,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 139.79 8446.4 15321 -6874.4 -6874.4 0.00045717 0.00028573 0.00050479 70764 2024-05-10 09:40:19,544 INFO [main.py:798]
{rank 0/128} MD step = 439200 step time: 00:00:00.334405 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:40:40,063 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 140.27 8592.3 15374 -6781.4 -6781.4 0.00049527 0.00026668 0.00060956 70795 2024-05-10 09:41:10,062 INFO [main.py:798]
{rank 0/128} MD step = 439300 step time: 00:00:00.316296 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:41:27,621 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 141.85 8690.6 15547 -6856.8 -6856.8 0.00060956 0.00022858 0.00053336 70784 2024-05-10 09:41:58,154 INFO [main.py:798]
{rank 0/128} MD step = 439400 step time: 00:00:00.271438 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:42:16,722 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 140.56 8521.1 15406 -6884.6 -6884.6 0.00049527 0.00032383 0.00045717 70784 2024-05-10 09:42:53,476 INFO [main.py:798]
{rank 0/128} MD step = 439500 step time: 00:00:00.287372 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:43:11,113 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 138.67 8382.1 15198 -6816.3 -6816.3 0.00041907 0.00057146 0.00045717 70817 2024-05-10 09:43:45,414 INFO [main.py:798]
{rank 0/128} MD step = 439600 step time: 00:00:00.278195 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:44:01,824 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 139.12 8483.6 15248 -6764.4 -6764.4 0.00049527 0.00046669 0.00034288 70854 2024-05-10 09:44:33,357 INFO [main.py:798]
{rank 0/128} MD step = 439700 step time: 00:00:00.262269 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:44:56,627 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 141.79 8701.1 15541 -6839.6 -6839.6 0.00038097 0.00037145 0.00045717 70857 2024-05-10 09:45:28,345 INFO [main.py:798]
{rank 0/128} MD step = 439800 step time: 00:00:00.277005 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:45:45,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 140.53 8536.5 15402 -6865.7 -6865.7 0.00045717 0.00038097 0.00060956 70875 2024-05-10 09:46:19,649 INFO [main.py:798]
{rank 0/128} MD step = 439900 step time: 00:00:00.276210 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:46:38,092 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 140.48 8482 15397 -6915.4 -6915.4 0.00026668 0.00047622 0.00038097 70890 2024-05-10 09:47:18,364 INFO [main.py:798]
{rank 0/128} MD step = 440000 step time: 00:00:00.305630 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:47:37,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 139.58 8484.9 15298 -6813.5 -6813.5 0.00019049 0.00057146 0.00057146 70899 2024-05-10 09:48:12,334 INFO [main.py:798]
{rank 0/128} MD step = 440100 step time: 00:00:00.267218 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:48:25,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 139.35 8460.1 15273 -6813.2 -6813.2 0.00045717 0.00038097 0.00040002 70948 2024-05-10 09:49:03,023 INFO [main.py:798]
{rank 0/128} MD step = 440200 step time: 00:00:00.359557 Performance: 33.239 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:49:16,572 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 138.95 8338.8 15230 -6890.7 -6890.7 0.00041907 0.00049527 0.00045717 70956 2024-05-10 09:49:47,555 INFO [main.py:798]
{rank 0/128} MD step = 440300 step time: 00:00:00.372270 Performance: 33.240 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:50:03,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 140.73 8570 15424 -6854.3 -6854.3 0.00053336 0.00026668 0.00038097 70976 2024-05-10 09:50:34,737 INFO [main.py:798]
{rank 0/128} MD step = 440400 step time: 00:00:00.329136 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:50:48,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 141.08 8562 15463 -6901.1 -6901.1 0.00038097 0.00032383 0.00051431 70990 2024-05-10 09:51:17,116 INFO [main.py:798]
{rank 0/128} MD step = 440500 step time: 00:00:00.319674 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:51:30,166 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 140.87 8651.8 15440 -6787.8 -6787.8 0.00044764 0.00037145 0.0003524 71026 2024-05-10 09:52:07,530 INFO [main.py:798]
{rank 0/128} MD step = 440600 step time: 00:00:00.282563 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:52:22,709 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 139.38 8392.4 15276 -6883.4 -6883.4 0.00013334 0.00053336 0.00030478 71042 2024-05-10 09:52:57,626 INFO [main.py:798]
{rank 0/128} MD step = 440700 step time: 00:00:00.295684 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:53:15,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 137.26 8262.2 15044 -6781.9 -6781.9 0.00036193 0.00040002 0.00047622 71054 2024-05-10 09:53:52,438 INFO [main.py:798]
{rank 0/128} MD step = 440800 step time: 00:00:00.291530 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:54:09,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 140.83 8597.3 15435 -6837.9 -6837.9 0.00028573 0.00026668 0.00041907 71053 2024-05-10 09:54:43,592 INFO [main.py:798]
{rank 0/128} MD step = 440900 step time: 00:00:00.347371 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:54:59,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 141.48 8674.6 15507 -6832.1 -6832.1 0.00030478 0.00045717 0.00041907 71094 2024-05-10 09:55:28,516 INFO [main.py:798]
{rank 0/128} MD step = 441000 step time: 00:00:00.275786 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:55:43,059 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 140.16 8514.7 15361 -6846.7 -6846.7 0.00019049 0.00036193 0.00057146 71070 2024-05-10 09:56:23,733 INFO [main.py:798]
{rank 0/128} MD step = 441100 step time: 00:00:00.347383 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:56:39,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 140.04 8525.1 15348 -6823.1 -6823.1 0.00054289 0.00028573 0.00045717 71133 2024-05-10 09:57:15,919 INFO [main.py:798]
{rank 0/128} MD step = 441200 step time: 00:00:00.406072 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:57:31,200 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 141.07 8634.3 15461 -6827.2 -6827.2 0.00030478 0.00022858 0.00048574 71134 2024-05-10 09:58:02,672 INFO [main.py:798]
{rank 0/128} MD step = 441300 step time: 00:00:00.370403 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:58:21,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 139.2 8430.8 15257 -6825.9 -6825.9 0.00030478 0.00029525 0.00038097 71160 2024-05-10 09:58:58,520 INFO [main.py:798]
{rank 0/128} MD step = 441400 step time: 00:00:00.394491 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 09:59:26,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 141.93 8726.4 15556 -6829.4 -6829.4 0.0003905 0.00046669 0.00045717 71141 2024-05-10 10:00:02,545 INFO [main.py:798]
{rank 0/128} MD step = 441500 step time: 00:00:00.418625 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:00:17,598 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 140.23 8501 15369 -6868.2 -6868.2 0.00022858 0.00022858 0.00045717 71163 2024-05-10 10:00:48,862 INFO [main.py:798]
{rank 0/128} MD step = 441600 step time: 00:00:00.432568 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:01:05,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 139.21 8472.2 15258 -6785.4 -6785.4 0.00026668 0.00022858 0.00053336 71207 2024-05-10 10:01:36,110 INFO [main.py:798]
{rank 0/128} MD step = 441700 step time: 00:00:00.310014 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:01:52,328 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 139.12 8449.3 15248 -6798.6 -6798.6 0.00038097 0.00030478 0.00022858 71199 2024-05-10 10:02:24,534 INFO [main.py:798]
{rank 0/128} MD step = 441800 step time: 00:00:00.271647 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:02:41,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 139.56 8480.7 15295 -6814.8 -6814.8 0.00027621 0.00030954 0.00052384 71214 2024-05-10 10:03:18,276 INFO [main.py:798]
{rank 0/128} MD step = 441900 step time: 00:00:00.278678 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:03:35,885 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 139.69 8486.6 15310 -6823.1 -6823.1 0.00051431 0.00030478 0.00045717 71235 2024-05-10 10:04:11,942 INFO [main.py:798]
{rank 0/128} MD step = 442000 step time: 00:00:00.335077 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:04:38,028 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 139.3 8474.6 15268 -6793 -6793 0.00030478 0.00038097 0.00045717 71217 2024-05-10 10:05:11,365 INFO [main.py:798]
{rank 0/128} MD step = 442100 step time: 00:00:00.273127 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:05:28,449 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 140.65 8609.5 15415 -6805.6 -6805.6 0.00028573 0.00049527 0.00038097 71259 2024-05-10 10:06:05,752 INFO [main.py:798]
{rank 0/128} MD step = 442200 step time: 00:00:00.278212 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:06:19,507 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 138.9 8327 15223 -6896.4 -6896.4 0.00045717 0.00045717 0.00044764 71278 2024-05-10 10:06:58,443 INFO [main.py:798]
{rank 0/128} MD step = 442300 step time: 00:00:00.376889 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:07:16,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 139.27 8350.6 15264 -6913.4 -6913.4 0.00041907 0.00045717 0.00053336 71285 2024-05-10 10:07:55,409 INFO [main.py:798]
{rank 0/128} MD step = 442400 step time: 00:00:00.374315 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:08:10,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 138.39 8331.5 15168 -6836.4 -6836.4 0.00049527 0.00030478 0.00063813 71308 2024-05-10 10:08:43,386 INFO [main.py:798]
{rank 0/128} MD step = 442500 step time: 00:00:00.364759 Performance: 33.241 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:08:58,719 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 138.45 8274.2 15174 -6899.9 -6899.9 0.00030478 0.00029525 0.00040002 71289 2024-05-10 10:09:30,848 INFO [main.py:798]
{rank 0/128} MD step = 442600 step time: 00:00:00.317639 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:09:39,745 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 139.42 8383.1 15281 -6897.7 -6897.7 0.00038097 0.00041907 0.00060003 71335 2024-05-10 10:10:16,222 INFO [main.py:798]
{rank 0/128} MD step = 442700 step time: 00:00:00.339521 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:10:43,248 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 140.16 8495.6 15362 -6866.1 -6866.1 0.00034288 0.00036193 0.00036193 71379 2024-05-10 10:11:12,172 INFO [main.py:798]
{rank 0/128} MD step = 442800 step time: 00:00:00.334498 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:11:25,620 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 139.21 8436.9 15257 -6820.3 -6820.3 0.00036669 0.00038097 0.00026668 71380 2024-05-10 10:12:02,564 INFO [main.py:798]
{rank 0/128} MD step = 442900 step time: 00:00:00.352965 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:12:17,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 141.55 8693.7 15514 -6820.1 -6820.1 0.0003905 0.00045717 0.00049527 71421 2024-05-10 10:12:52,094 INFO [main.py:798]
{rank 0/128} MD step = 443000 step time: 00:00:00.399473 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:13:05,946 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 141.27 8660 15484 -6823.7 -6823.7 0.00038097 0.00041907 0.00041907 71427 2024-05-10 10:13:39,521 INFO [main.py:798]
{rank 0/128} MD step = 443100 step time: 00:00:00.334207 Performance: 33.243 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:13:55,701 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 139.56 8426.8 15296 -6869.5 -6869.5 0.00054765 0.00045717 0.00053336 71437 2024-05-10 10:14:29,122 INFO [main.py:798]
{rank 0/128} MD step = 443200 step time: 00:00:00.312884 Performance: 33.244 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:14:43,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 137.72 8201.2 15095 -6893.3 -6893.3 0.00038097 0.00015239 0.00053336 71435 2024-05-10 10:15:14,582 INFO [main.py:798]
{rank 0/128} MD step = 443300 step time: 00:00:00.276306 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:15:27,960 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 140.29 8536 15376 -6840.5 -6840.5 0.00022858 0.00045717 0.00047622 71491 2024-05-10 10:16:05,686 INFO [main.py:798]
{rank 0/128} MD step = 443400 step time: 00:00:00.262396 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:16:19,517 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 139.63 8475 15304 -6828.8 -6828.8 0.0003143 0.00030478 0.00038097 71500 2024-05-10 10:16:58,907 INFO [main.py:798]
{rank 0/128} MD step = 443500 step time: 00:00:00.341496 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:17:14,091 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 138.9 8391.9 15224 -6831.7 -6831.7 0.00049527 0.00020954 0.00060003 71500 2024-05-10 10:17:44,729 INFO [main.py:798]
{rank 0/128} MD step = 443600 step time: 00:00:00.358752 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:17:58,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 141.41 8658.4 15499 -6840.4 -6840.4 0.00049527 0.00047622 0.00036193 71533 2024-05-10 10:18:31,628 INFO [main.py:798]
{rank 0/128} MD step = 443700 step time: 00:00:00.411731 Performance: 33.246 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:18:45,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 137.97 8259.8 15122 -6861.8 -6861.8 0.00028573 0.00030478 0.00044764 71521 2024-05-10 10:19:17,421 INFO [main.py:798]
{rank 0/128} MD step = 443800 step time: 00:00:00.307655 Performance: 33.247 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:19:34,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 139.95 8488.2 15339 -6850.6 -6850.6 0.0003524 0.00045717 0.00060003 71558 2024-05-10 10:20:06,621 INFO [main.py:798]
{rank 0/128} MD step = 443900 step time: 00:00:00.318520 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:20:19,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 138.95 8376.2 15229 -6852.8 -6852.8 0.00053336 0.00030478 0.00059051 71581 2024-05-10 10:20:54,455 INFO [main.py:798]
{rank 0/128} MD step = 444000 step time: 00:00:00.324371 Performance: 33.248 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:21:05,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 140.19 8531.5 15365 -6833.8 -6833.8 0.00041907 0.00015239 0.00033335 71590 2024-05-10 10:21:41,702 INFO [main.py:798]
{rank 0/128} MD step = 444100 step time: 00:00:00.362305 Performance: 33.249 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:22:01,363 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 139.75 8423.1 15317 -6894 -6894 0.00032383 0.00045717 0.00030478 71589 2024-05-10 10:22:34,157 INFO [main.py:798]
{rank 0/128} MD step = 444200 step time: 00:00:00.376237 Performance: 33.249 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:22:47,945 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 143.6 8899.2 15739 -6840 -6840 0.00040002 0.00033335 0.0006667 71613 2024-05-10 10:23:19,433 INFO [main.py:798]
{rank 0/128} MD step = 444300 step time: 00:00:00.344025 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:23:34,012 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 139.4 8373.3 15278 -6905.2 -6905.2 3.8097e-05 0.00047622 0.00053336 71622 2024-05-10 10:24:08,833 INFO [main.py:798]
{rank 0/128} MD step = 444400 step time: 00:00:00.278950 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:24:21,445 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 138.07 8325.1 15133 -6807.6 -6807.6 0.00055241 0.00049527 0.00043812 71643 2024-05-10 10:24:52,031 INFO [main.py:798]
{rank 0/128} MD step = 444500 step time: 00:00:00.270236 Performance: 33.251 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:25:03,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 138.73 8238.4 15205 -6966.2 -6966.2 0.00036193 0.00038097 0.00038097 71636 2024-05-10 10:25:34,896 INFO [main.py:798]
{rank 0/128} MD step = 444600 step time: 00:00:00.327586 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:25:48,919 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 140.37 8485.7 15385 -6899.4 -6899.4 0.00030478 0.00022858 0.00057146 71667 2024-05-10 10:26:24,902 INFO [main.py:798]
{rank 0/128} MD step = 444700 step time: 00:00:00.542006 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:26:36,052 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 141.96 8645.3 15559 -6913.7 -6913.7 0.00045717 0.00030478 0.00051431 71667 2024-05-10 10:27:16,094 INFO [main.py:798]
{rank 0/128} MD step = 444800 step time: 00:00:00.359744 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:27:29,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 139.41 8409.7 15279 -6869.5 -6869.5 0.00053336 0.00045717 0.00028573 71669 2024-05-10 10:28:06,605 INFO [main.py:798]
{rank 0/128} MD step = 444900 step time: 00:00:00.364937 Performance: 33.253 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:28:19,412 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 139.03 8351.9 15238 -6886.5 -6886.5 0.00030478 0.00045717 0.00053336 71700 2024-05-10 10:28:54,187 INFO [main.py:798]
{rank 0/128} MD step = 445000 step time: 00:00:00.441970 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:29:08,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 141.01 8504.1 15455 -6951.2 -6951.2 0.00036193 0.00032383 0.00053336 71700 2024-05-10 10:29:41,627 INFO [main.py:798]
{rank 0/128} MD step = 445100 step time: 00:00:00.440013 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:29:57,061 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 139.82 8517.9 15324 -6806.1 -6806.1 0.00041907 0.00045717 0.00040955 71753 2024-05-10 10:30:27,827 INFO [main.py:798]
{rank 0/128} MD step = 445200 step time: 00:00:00.417745 Performance: 33.255 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-10 10:30:41,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 139.11 8298.4 15247 -6948.7 -6948.7 0.00045717 7.6195e-05 0.00041907 71741 2024-05-10 10:31:15,619 INFO [main.py:798]
{rank 0/128} MD step = 445300 step time: 00:00:00.333447 Performance: 33.256 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:31:33,336 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 141.71 8644.1 15532 -6887.8 -6887.8 0.00049527 0.00027144 0.00053336 71759 2024-05-10 10:32:05,535 INFO [main.py:798]
{rank 0/128} MD step = 445400 step time: 00:00:00.392107 Performance: 33.256 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:32:21,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 141.68 8583.6 15528 -6944.5 -6944.5 0.00038097 0.00053336 0.00036193 71793 2024-05-10 10:32:52,836 INFO [main.py:798]
{rank 0/128} MD step = 445500 step time: 00:00:00.327963 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:33:08,327 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 139.89 8480.7 15332 -6851 -6851 0.00026668 0.00045717 0.00053336 71820 2024-05-10 10:33:42,054 INFO [main.py:798]
{rank 0/128} MD step = 445600 step time: 00:00:00.304822 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:33:56,835 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 139.17 8397.8 15253 -6855.2 -6855.2 0.00045717 0.00041907 0.00041907 71813 2024-05-10 10:34:34,800 INFO [main.py:798]
{rank 0/128} MD step = 445700 step time: 00:00:00.343684 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:34:51,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 140.94 8607.7 15447 -6839.2 -6839.2 0.00038097 0.00034288 0.00045717 71832 2024-05-10 10:35:26,905 INFO [main.py:798]
{rank 0/128} MD step = 445800 step time: 00:00:00.328068 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:35:43,427 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 140.32 8552.2 15379 -6827.3 -6827.3 0.00018096 0.00034288 0.00022858 71861 2024-05-10 10:36:20,364 INFO [main.py:798]
{rank 0/128} MD step = 445900 step time: 00:00:00.356636 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:36:34,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 139.88 8473 15331 -6857.9 -6857.9 0.0003905 0.00034288 0.00067623 71860 2024-05-10 10:37:07,733 INFO [main.py:798]
{rank 0/128} MD step = 446000 step time: 00:00:00.345621 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:37:22,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 140.67 8530.5 15418 -6887.3 -6887.3 0.00024763 0.00045717 0.00055241 71870 2024-05-10 10:37:55,966 INFO [main.py:798]
{rank 0/128} MD step = 446100 step time: 00:00:00.395173 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:38:16,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 138.49 8359 15179 -6819.9 -6819.9 0.00038097 0.00038097 0.00034288 71899 2024-05-10 10:38:47,589 INFO [main.py:798]
{rank 0/128} MD step = 446200 step time: 00:00:00.346842 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:39:13,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 138.35 8378.3 15163 -6784.8 -6784.8 0.00040002 0.00049527 0.00045717 71908 2024-05-10 10:39:47,785 INFO [main.py:798]
{rank 0/128} MD step = 446300 step time: 00:00:00.358403 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:40:01,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 142.45 8782.1 15613 -6830.6 -6830.6 0.00022858 0.00015239 0.00041907 71925 2024-05-10 10:40:36,702 INFO [main.py:798]
{rank 0/128} MD step = 446400 step time: 00:00:00.383918 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:40:52,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 138.92 8381 15226 -6844.8 -6844.8 0.00026668 0.00034288 0.00045717 71954 2024-05-10 10:41:28,641 INFO [main.py:798]
{rank 0/128} MD step = 446500 step time: 00:00:00.410460 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:41:43,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 137.16 8179.8 15033 -6853.2 -6853.2 0.00032383 0.00028573 0.00041907 71960 2024-05-10 10:42:18,341 INFO [main.py:798]
{rank 0/128} MD step = 446600 step time: 00:00:00.387527 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:42:39,670 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 140.83 8521.3 15435 -6914 -6914 0.00033335 0.0004286 0.00047622 71976 2024-05-10 10:43:13,786 INFO [main.py:798]
{rank 0/128} MD step = 446700 step time: 00:00:00.345061 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:43:41,771 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 141.81 8734.5 15543 -6808.2 -6808.2 0.00022858 0.00024763 0.00047622 71982 2024-05-10 10:44:16,094 INFO [main.py:798]
{rank 0/128} MD step = 446800 step time: 00:00:00.372193 Performance: 33.256 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:44:29,534 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 137.82 8278.4 15105 -6826.8 -6826.8 0.0003143 0.00030478 0.00036193 71986 2024-05-10 10:45:04,874 INFO [main.py:798]
{rank 0/128} MD step = 446900 step time: 00:00:00.400761 Performance: 33.256 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:45:20,603 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 139.3 8353.9 15268 -6914 -6914 0.00054289 0.00045717 0.00041907 71986 2024-05-10 10:45:54,496 INFO [main.py:798]
{rank 0/128} MD step = 447000 step time: 00:00:00.344197 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:46:10,560 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 139.22 8353.2 15259 -6905.3 -6905.3 0.00034288 0.00038097 0.00059527 72022 2024-05-10 10:46:43,220 INFO [main.py:798]
{rank 0/128} MD step = 447100 step time: 00:00:00.310264 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:46:58,937 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 138.61 8408.7 15192 -6783.7 -6783.7 0.00045717 0.00024763 0.00051431 72029 2024-05-10 10:47:31,746 INFO [main.py:798]
{rank 0/128} MD step = 447200 step time: 00:00:00.302207 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:47:47,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 140.08 8503.5 15353 -6849.7 -6849.7 0.00038097 0.00030478 0.00062861 72050 2024-05-10 10:48:21,579 INFO [main.py:798]
{rank 0/128} MD step = 447300 step time: 00:00:00.334825 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:48:37,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 139.56 8475 15296 -6821.3 -6821.3 0.00041907 0.00041907 0.00038097 72068 2024-05-10 10:49:13,532 INFO [main.py:798]
{rank 0/128} MD step = 447400 step time: 00:00:00.380230 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:49:27,810 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 139.64 8467.8 15305 -6836.8 -6836.8 0.00034288 0.00037145 0.00051431 72086 2024-05-10 10:49:59,996 INFO [main.py:798]
{rank 0/128} MD step = 447500 step time: 00:00:00.287348 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:50:13,529 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 141.29 8600.8 15485 -6884.7 -6884.7 0.00051431 0.00046669 0.00049527 72095 2024-05-10 10:50:50,058 INFO [main.py:798]
{rank 0/128} MD step = 447600 step time: 00:00:00.411372 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:51:13,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 141.33 8603.9 15490 -6885.7 -6885.7 0.00030478 0.00045717 0.00045717 72122 2024-05-10 10:51:47,893 INFO [main.py:798]
{rank 0/128} MD step = 447700 step time: 00:00:00.354428 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:52:02,677 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 140.98 8634.9 15452 -6816.7 -6816.7 0.00034288 0.00053336 0.00030478 72112 2024-05-10 10:52:35,083 INFO [main.py:798]
{rank 0/128} MD step = 447800 step time: 00:00:00.366523 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:52:50,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 141.51 8676.8 15510 -6833.3 -6833.3 0.00026668 0.00045717 0.00060003 72110 2024-05-10 10:53:24,844 INFO [main.py:798]
{rank 0/128} MD step = 447900 step time: 00:00:00.365370 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:53:40,581 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 138.85 8394.6 15218 -6823.8 -6823.8 0.00053336 0.00036193 0.00051431 72109 2024-05-10 10:54:14,826 INFO [main.py:798]
{rank 0/128} MD step = 448000 step time: 00:00:00.308362 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:54:39,362 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 140.17 8545.8 15363 -6816.8 -6816.8 0.00051431 0.00038097 0.00032383 72149 2024-05-10 10:55:10,624 INFO [main.py:798]
{rank 0/128} MD step = 448100 step time: 00:00:00.266175 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:55:28,583 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 142.21 8801.6 15587 -6785.3 -6785.3 0.00030478 0.00026668 0.00041907 72157 2024-05-10 10:56:05,078 INFO [main.py:798]
{rank 0/128} MD step = 448200 step time: 00:00:00.264670 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:56:20,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 137.73 8298.7 15096 -6797.2 -6797.2 0.00056194 0.00034288 0.00034288 72149 2024-05-10 10:56:52,663 INFO [main.py:798]
{rank 0/128} MD step = 448300 step time: 00:00:00.297826 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:57:10,942 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 141.03 8633.2 15457 -6824.2 -6824.2 0.00030478 0.00045717 0.00057146 72186 2024-05-10 10:57:49,724 INFO [main.py:798]
{rank 0/128} MD step = 448400 step time: 00:00:00.335332 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:58:06,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 139.96 8540.3 15340 -6799.5 -6799.5 0.00043812 0.00049527 0.00060956 72207 2024-05-10 10:58:44,484 INFO [main.py:798]
{rank 0/128} MD step = 448500 step time: 00:00:00.330369 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:58:58,977 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 142.76 8832.2 15646 -6814.2 -6814.2 0.00022858 0.00047622 0.00047622 72216 2024-05-10 10:59:36,153 INFO [main.py:798]
{rank 0/128} MD step = 448600 step time: 00:00:00.343570 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 10:59:49,952 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 139.91 8364.1 15334 -6969.8 -6969.8 0.00052384 0.00032859 0.00057146 72224 2024-05-10 11:00:25,710 INFO [main.py:798]
{rank 0/128} MD step = 448700 step time: 00:00:00.389056 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:00:41,299 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 138.92 8399.2 15226 -6826.7 -6826.7 0.00051431 0.00022858 0.00047622 72266 2024-05-10 11:01:14,177 INFO [main.py:798]
{rank 0/128} MD step = 448800 step time: 00:00:00.328461 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:01:31,842 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 138.55 8437.1 15185 -6748.2 -6748.2 0.00050479 0.00045717 0.00045717 72276 2024-05-10 11:02:07,315 INFO [main.py:798]
{rank 0/128} MD step = 448900 step time: 00:00:00.348005 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:02:23,963 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 137.26 8102.5 15044 -6941.2 -6941.2 0.00045717 0.00038097 0.00032383 72293 2024-05-10 11:02:54,279 INFO [main.py:798]
{rank 0/128} MD step = 449000 step time: 00:00:00.276972 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:03:07,912 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 139.97 8493.8 15341 -6847.5 -6847.5 0.00011429 0.00041907 0.00046669 72287 2024-05-10 11:03:43,186 INFO [main.py:798]
{rank 0/128} MD step = 449100 step time: 00:00:00.383459 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:04:24,204 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 139.35 8431.7 15273 -6841.2 -6841.2 0.00045717 0.00034288 0.00026668 72359 2024-05-10 11:04:52,776 INFO [main.py:798]
{rank 0/128} MD step = 449200 step time: 00:00:00.259576 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:05:06,744 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 139.47 8418.5 15286 -6867.9 -6867.9 0.00049527 0.00060956 0.00045717 72316 2024-05-10 11:05:37,844 INFO [main.py:798]
{rank 0/128} MD step = 449300 step time: 00:00:00.321479 Performance: 33.258 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:05:52,317 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 139.36 8431 15274 -6843.4 -6843.4 0.00050003 0.00054289 0.00045717 72379 2024-05-10 11:06:27,927 INFO [main.py:798]
{rank 0/128} MD step = 449400 step time: 00:00:00.448315 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:06:45,318 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 142.33 8734 15599 -6865.4 -6865.4 0.0003524 0.00049527 0.00032383 72372 2024-05-10 11:07:16,534 INFO [main.py:798]
{rank 0/128} MD step = 449500 step time: 00:00:00.305837 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:07:38,553 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 139.14 8394.7 15249 -6854.7 -6854.7 0.00030478 0.00051431 0.00045717 72392 2024-05-10 11:08:10,406 INFO [main.py:798]
{rank 0/128} MD step = 449600 step time: 00:00:00.351883 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:08:25,422 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 142.56 8787.9 15625 -6836.6 -6836.6 0.00034288 0.00027621 0.00055241 72383 2024-05-10 11:08:58,765 INFO [main.py:798]
{rank 0/128} MD step = 449700 step time: 00:00:00.355675 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:09:15,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 141.38 8564.6 15495 -6930.8 -6930.8 0.00034288 0.00026668 0.00049527 72410 2024-05-10 11:09:49,581 INFO [main.py:798]
{rank 0/128} MD step = 449800 step time: 00:00:00.349987 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:10:08,369 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 139.1 8363.6 15245 -6881.6 -6881.6 0.00045717 0.00030478 0.0003524 72438 2024-05-10 11:10:41,933 INFO [main.py:798]
{rank 0/128} MD step = 449900 step time: 00:00:00.407946 Performance: 33.259 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:10:56,027 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 141.27 8671.3 15484 -6812.3 -6812.3 0.00024763 0.00036193 0.00049527 72465 2024-05-10 11:11:30,839 INFO [main.py:798]
{rank 0/128} MD step = 450000 step time: 00:00:00.340035 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:11:47,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 138.45 8410.1 15175 -6764.7 -6764.7 0.00034288 0.00038097 0.00047622 72491 2024-05-10 11:12:21,530 INFO [main.py:798]
{rank 0/128} MD step = 450100 step time: 00:00:00.343188 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:12:41,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 141.39 8622.2 15497 -6874.6 -6874.6 0.00015239 0.00036193 0.00051908 72479 2024-05-10 11:13:13,841 INFO [main.py:798]
{rank 0/128} MD step = 450200 step time: 00:00:00.298525 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:13:29,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 139.85 8471.1 15328 -6857 -6857 0.00034288 0.00057146 0.00038097 72494 2024-05-10 11:14:02,182 INFO [main.py:798]
{rank 0/128} MD step = 450300 step time: 00:00:00.318597 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:14:15,943 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 139.23 8403 15260 -6856.6 -6856.6 0.00053336 0.00026668 0.00053336 72514 2024-05-10 11:14:51,852 INFO [main.py:798]
{rank 0/128} MD step = 450400 step time: 00:00:00.319479 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:15:09,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 139.49 8380 15288 -6908.2 -6908.2 0.0003905 0.00032383 0.00034288 72517 2024-05-10 11:15:48,293 INFO [main.py:798]
{rank 0/128} MD step = 450500 step time: 00:00:00.345995 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:16:03,335 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 141.07 8565 15461 -6896.1 -6896.1 0.00055241 0.00022858 0.00053336 72544 2024-05-10 11:16:38,506 INFO [main.py:798]
{rank 0/128} MD step = 450600 step time: 00:00:00.293110 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:16:49,731 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 140.74 8535.1 15425 -6890.1 -6890.1 0.00026668 0.00031907 0.00041907 72548 2024-05-10 11:17:22,793 INFO [main.py:798]
{rank 0/128} MD step = 450700 step time: 00:00:00.317489 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:17:41,768 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 141.27 8664.4 15484 -6819.3 -6819.3 0.00053813 0.00050479 0.00049527 72580 2024-05-10 11:18:14,720 INFO [main.py:798]
{rank 0/128} MD step = 450800 step time: 00:00:00.327068 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:18:30,713 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 137.73 8252.4 15095 -6842.6 -6842.6 0.00028573 0.00028573 0.00068575 72582 2024-05-10 11:19:06,092 INFO [main.py:798]
{rank 0/128} MD step = 450900 step time: 00:00:00.335213 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:19:26,623 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 140.13 8594.5 15358 -6763.9 -6763.9 0.00028573 0.00059051 0.00045717 72608 2024-05-10 11:20:01,890 INFO [main.py:798]
{rank 0/128} MD step = 451000 step time: 00:00:00.313778 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:20:16,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 139.04 8427.8 15239 -6811 -6811 0.00041907 0.00053336 0.00040002 72622 2024-05-10 11:20:53,051 INFO [main.py:798]
{rank 0/128} MD step = 451100 step time: 00:00:00.336893 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:21:04,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 140.11 8562.6 15356 -6793.4 -6793.4 0.00030478 0.00034288 0.00047622 72647 2024-05-10 11:21:40,491 INFO [main.py:798]
{rank 0/128} MD step = 451200 step time: 00:00:00.340051 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:21:54,069 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 138.95 8384.7 15229 -6843.8 -6843.8 0.00030478 0.00040002 0.00053813 72642 2024-05-10 11:22:27,815 INFO [main.py:798]
{rank 0/128} MD step = 451300 step time: 00:00:00.345096 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:22:35,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 141 8543.6 15454 -6910 -6910 0.00030478 0.00022858 0.0006667 72659 2024-05-10 11:23:13,889 INFO [main.py:798]
{rank 0/128} MD step = 451400 step time: 00:00:00.322177 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:23:26,136 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 140.03 8556.7 15347 -6790.7 -6790.7 0.00047622 0.00041907 0.00057146 72691 2024-05-10 11:24:01,097 INFO [main.py:798]
{rank 0/128} MD step = 451500 step time: 00:00:00.366359 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:24:17,044 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 138.74 8337.5 15207 -6869.1 -6869.1 0.00030478 0.00027621 0.00026668 72672 2024-05-10 11:24:51,956 INFO [main.py:798]
{rank 0/128} MD step = 451600 step time: 00:00:00.413412 Performance: 33.264 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:25:14,382 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 141.78 8699.6 15540 -6840.1 -6840.1 0.00034288 0.00053336 0.00045717 72706 2024-05-10 11:25:47,983 INFO [main.py:798]
{rank 0/128} MD step = 451700 step time: 00:00:00.382634 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:26:05,131 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 138.16 8312.4 15142 -6829.9 -6829.9 0.00034288 0.00049527 0.00053336 72739 2024-05-10 11:26:42,654 INFO [main.py:798]
{rank 0/128} MD step = 451800 step time: 00:00:00.493440 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:26:54,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 138.7 8407 15202 -6795.1 -6795.1 0.00041907 0.00040002 0.00041907 72730 2024-05-10 11:27:28,052 INFO [main.py:798]
{rank 0/128} MD step = 451900 step time: 00:00:00.330605 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:27:39,929 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 142 8690.6 15564 -6873.2 -6873.2 0.00036193 0.00049527 0.00044764 72721 2024-05-10 11:28:18,725 INFO [main.py:798]
{rank 0/128} MD step = 452000 step time: 00:00:00.353330 Performance: 33.264 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:29:09,653 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 140.07 8501.5 15351 -6849.9 -6849.9 0.00048574 0.00030478 0.00049527 72749 2024-05-10 11:29:37,757 INFO [main.py:798]
{rank 0/128} MD step = 452100 step time: 00:00:00.336591 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:29:48,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 138.75 8263.1 15207 -6944.2 -6944.2 0.00040002 0.00043812 0.0004286 72756 2024-05-10 11:30:22,287 INFO [main.py:798]
{rank 0/128} MD step = 452200 step time: 00:00:00.345330 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:30:30,923 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 139.79 8499.9 15321 -6820.8 -6820.8 0.00019049 0.00028573 0.00049527 72779 2024-05-10 11:31:09,348 INFO [main.py:798]
{rank 0/128} MD step = 452300 step time: 00:00:00.310143 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:31:22,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 139.63 8513.9 15303 -6789.6 -6789.6 0.0003524 0.00026668 0.00053336 72791 2024-05-10 11:32:03,393 INFO [main.py:798]
{rank 0/128} MD step = 452400 step time: 00:00:00.354960 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:32:17,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 138.2 8298.8 15147 -6848.3 -6848.3 0.00034288 0.00036193 0.0007048 72811 2024-05-10 11:32:52,852 INFO [main.py:798]
{rank 0/128} MD step = 452500 step time: 00:00:00.360489 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:33:13,288 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 139.1 8496.3 15246 -6749.3 -6749.3 0.00038097 0.00017144 0.00045717 72833 2024-05-10 11:33:50,297 INFO [main.py:798]
{rank 0/128} MD step = 452600 step time: 00:00:00.347242 Performance: 33.261 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:34:04,325 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 139.89 8454.3 15332 -6877.3 -6877.3 0.00049527 0.00043812 0.00057622 72844 2024-05-10 11:34:41,331 INFO [main.py:798]
{rank 0/128} MD step = 452700 step time: 00:00:00.304764 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:34:53,489 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 140.94 8604.2 15447 -6842.9 -6842.9 0.00043812 0.00049527 0.00045717 72864 2024-05-10 11:35:30,046 INFO [main.py:798]
{rank 0/128} MD step = 452800 step time: 00:00:00.334917 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:35:42,208 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 140.26 8516.5 15373 -6856.6 -6856.6 0.00020954 0.00026668 0.00043812 72887 2024-05-10 11:36:20,789 INFO [main.py:798]
{rank 0/128} MD step = 452900 step time: 00:00:00.350807 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:36:32,905 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 140.48 8584.9 15397 -6812.3 -6812.3 0.00045717 0.00038097 0.00053336 72903 2024-05-10 11:37:06,796 INFO [main.py:798]
{rank 0/128} MD step = 453000 step time: 00:00:00.373185 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:37:21,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 141.12 8656.1 15467 -6810.9 -6810.9 0.00053336 0.00047622 0.00032383 72924 2024-05-10 11:37:55,013 INFO [main.py:798]
{rank 0/128} MD step = 453100 step time: 00:00:00.295126 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:38:10,129 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 137.94 8264.8 15118 -6853.4 -6853.4 0.00021906 0.00034288 0.00049527 72962 2024-05-10 11:38:44,437 INFO [main.py:798]
{rank 0/128} MD step = 453200 step time: 00:00:00.394421 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:38:58,359 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 138.45 8305.6 15174 -6868.7 -6868.7 0.00058099 0.00028573 0.00045717 72946 2024-05-10 11:39:33,000 INFO [main.py:798]
{rank 0/128} MD step = 453300 step time: 00:00:00.399271 Performance: 33.264 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:39:52,408 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 139.22 8427.1 15259 -6831.8 -6831.8 0.00036193 0.00030478 0.00057146 72970 2024-05-10 11:40:29,044 INFO [main.py:798]
{rank 0/128} MD step = 453400 step time: 00:00:00.378562 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:40:41,668 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 141.05 8605.3 15459 -6854 -6854 0.00051431 0.00038097 0.00045717 72961 2024-05-10 11:41:15,952 INFO [main.py:798]
{rank 0/128} MD step = 453500 step time: 00:00:00.370442 Performance: 33.264 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:41:39,311 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 138.58 8314.8 15189 -6874.1 -6874.1 0.00055241 0.00019525 0.00053336 73003 2024-05-10 11:42:18,006 INFO [main.py:798]
{rank 0/128} MD step = 453600 step time: 00:00:00.420901 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:42:36,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 138.5 8328.2 15180 -6851.9 -6851.9 0.00040002 0.00019049 0.00072385 72998 2024-05-10 11:43:12,379 INFO [main.py:798]
{rank 0/128} MD step = 453700 step time: 00:00:00.378109 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:43:25,525 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 138.51 8301.3 15181 -6879.6 -6879.6 0.00041907 0.0003143 0.00053336 73019 2024-05-10 11:43:58,825 INFO [main.py:798]
{rank 0/128} MD step = 453800 step time: 00:00:00.391580 Performance: 33.263 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:44:15,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 138 8339.1 15125 -6786.1 -6786.1 0.00051431 0.00045717 0.00034288 73062 2024-05-10 11:44:47,196 INFO [main.py:798]
{rank 0/128} MD step = 453900 step time: 00:00:00.382561 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-10 11:45:00,329 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 139.48 8434.5 15287 -6852.2 -6852.2 0.00034288 0.00049527 0.00053336 73052 2024-05-10 11:45:32,145 INFO [main.py:798]
{rank 0/128} MD step = 454000 step time: 00:00:00.339684 Performance: 33.265 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:45:50,261 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 139.72 8484.9 15314 -6828.9 -6828.9 0.00020954 0.00045717 0.00047622 73085 2024-05-10 11:46:21,625 INFO [main.py:798]
{rank 0/128} MD step = 454100 step time: 00:00:00.357669 Performance: 33.265 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:46:33,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 138.32 8312.2 15160 -6847.3 -6847.3 0.00041907 0.00034288 0.00045717 73077 2024-05-10 11:47:09,755 INFO [main.py:798]
{rank 0/128} MD step = 454200 step time: 00:00:00.343056 Performance: 33.266 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:47:23,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 139.93 8490.1 15336 -6846 -6846 0.00045717 0.00045717 0.00053336 73105 2024-05-10 11:47:57,349 INFO [main.py:798]
{rank 0/128} MD step = 454300 step time: 00:00:00.325644 Performance: 33.266 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:48:13,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 142.35 8722.2 15601 -6879.2 -6879.2 0.00045717 0.00015239 0.00060956 73119 2024-05-10 11:48:48,821 INFO [main.py:798]
{rank 0/128} MD step = 454400 step time: 00:00:00.376530 Performance: 33.267 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:49:06,286 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 138.51 8295.6 15181 -6885.5 -6885.5 0.00030478 0.00022858 0.00046669 73106 2024-05-10 11:49:38,343 INFO [main.py:798]
{rank 0/128} MD step = 454500 step time: 00:00:00.330889 Performance: 33.267 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:49:52,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 140.14 8549.5 15359 -6809.6 -6809.6 0.0003524 0.00022858 0.00047622 73136 2024-05-10 11:50:27,199 INFO [main.py:798]
{rank 0/128} MD step = 454600 step time: 00:00:00.323071 Performance: 33.267 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:50:39,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 141.02 8678.5 15456 -6777.3 -6777.3 0.00041907 0.00041907 0.00053336 73167 2024-05-10 11:51:17,439 INFO [main.py:798]
{rank 0/128} MD step = 454700 step time: 00:00:00.416703 Performance: 33.268 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:51:29,612 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 139.54 8496.1 15293 -6797.3 -6797.3 0.00030478 0.00041907 0.00040002 73195 2024-05-10 11:52:01,117 INFO [main.py:798]
{rank 0/128} MD step = 454800 step time: 00:00:00.312329 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:52:13,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 140.39 8558.9 15387 -6827.6 -6827.6 0.00028573 0.00038097 0.00050479 73201 2024-05-10 11:52:50,921 INFO [main.py:798]
{rank 0/128} MD step = 454900 step time: 00:00:00.324935 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:53:03,111 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 140.75 8641.9 15426 -6784.1 -6784.1 0.00038097 0.00038097 0.00038097 73241 2024-05-10 11:53:40,342 INFO [main.py:798]
{rank 0/128} MD step = 455000 step time: 00:00:00.299271 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:53:54,404 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 139.7 8486.4 15311 -6824.7 -6824.7 0.00045717 0.00038097 0.00032383 73251 2024-05-10 11:54:32,067 INFO [main.py:798]
{rank 0/128} MD step = 455100 step time: 00:00:00.336193 Performance: 33.269 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:54:43,844 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 139.96 8455.3 15340 -6884.8 -6884.8 0.00049527 0.00041907 0.00028573 73253 2024-05-10 11:55:19,599 INFO [main.py:798]
{rank 0/128} MD step = 455200 step time: 00:00:00.340475 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:55:32,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 138.58 8364.7 15189 -6824.3 -6824.3 0.00030478 0.00025716 0.00043812 73264 2024-05-10 11:56:10,572 INFO [main.py:798]
{rank 0/128} MD step = 455300 step time: 00:00:00.335491 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:56:30,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 141.61 8768.1 15520 -6752.2 -6752.2 0.00043812 0.00041907 0.00057146 73268 2024-05-10 11:57:05,912 INFO [main.py:798]
{rank 0/128} MD step = 455400 step time: 00:00:00.284942 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:57:16,808 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 140.67 8601.5 15417 -6815.7 -6815.7 0.00036193 0.00041907 0.00045717 73308 2024-05-10 11:57:51,912 INFO [main.py:798]
{rank 0/128} MD step = 455500 step time: 00:00:00.813130 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:58:02,646 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 142.01 8717.3 15565 -6847.7 -6847.7 0.00015239 0.00044764 0.0004905 73300 2024-05-10 11:58:38,387 INFO [main.py:798]
{rank 0/128} MD step = 455600 step time: 00:00:00.360206 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:58:55,365 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 137.73 8227.6 15095 -6867.8 -6867.8 0.00019049 0.00043812 0.00041907 73317 2024-05-10 11:59:29,360 INFO [main.py:798]
{rank 0/128} MD step = 455700 step time: 00:00:00.355650 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 11:59:40,277 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 139.96 8567.1 15339 -6772.1 -6772.1 0.00045717 0.00047622 0.00049527 73335 2024-05-10 12:00:14,442 INFO [main.py:798]
{rank 0/128} MD step = 455800 step time: 00:00:00.298416 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:00:29,256 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 137.85 8249.9 15108 -6858.4 -6858.4 0.00032383 0.00038097 0.00053336 73382 2024-05-10 12:01:02,793 INFO [main.py:798]
{rank 0/128} MD step = 455900 step time: 00:00:00.289966 Performance: 33.273 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:01:26,751 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 139.03 8428.7 15238 -6809.6 -6809.6 0.0003524 0.0003905 0.00045717 73370 2024-05-10 12:02:00,420 INFO [main.py:798]
{rank 0/128} MD step = 456000 step time: 00:00:00.324545 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:02:11,153 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 139.71 8470.2 15312 -6841.8 -6841.8 0.00049527 0.00025716 0.00033335 73392 2024-05-10 12:02:49,838 INFO [main.py:798]
{rank 0/128} MD step = 456100 step time: 00:00:00.352301 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:03:17,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 139.88 8559.5 15331 -6771.3 -6771.3 0.00049527 0.00040002 0.00059051 73401 2024-05-10 12:03:55,191 INFO [main.py:798]
{rank 0/128} MD step = 456200 step time: 00:00:00.330133 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:04:13,238 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 139.98 8450.4 15342 -6891.2 -6891.2 0.00018096 0.00038097 0.00060956 73426 2024-05-10 12:04:51,160 INFO [main.py:798]
{rank 0/128} MD step = 456300 step time: 00:00:00.346223 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:05:02,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 138.23 8265.4 15150 -6884.8 -6884.8 0.00028573 0.00051431 0.00041907 73446 2024-05-10 12:05:35,701 INFO [main.py:798]
{rank 0/128} MD step = 456400 step time: 00:00:00.368671 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:05:46,904 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 139.72 8512.6 15313 -6800.3 -6800.3 0.00028573 0.00036193 0.00034288 73447 2024-05-10 12:06:23,855 INFO [main.py:798]
{rank 0/128} MD step = 456500 step time: 00:00:00.329019 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:06:43,370 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 141.75 8774.4 15536 -6761.9 -6761.9 0.00040002 0.00028573 0.00046669 73476 2024-05-10 12:07:17,172 INFO [main.py:798]
{rank 0/128} MD step = 456600 step time: 00:00:00.406025 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:07:29,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 137.44 8198.8 15064 -6864.8 -6864.8 0.00036193 0.00019049 0.00055241 73476 2024-05-10 12:07:59,167 INFO [main.py:798]
{rank 0/128} MD step = 456700 step time: 00:00:00.309551 Performance: 33.273 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:08:25,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 141.27 8629.2 15484 -6854.6 -6854.6 0.00041907 0.00041907 0.00030478 73493 2024-05-10 12:09:00,800 INFO [main.py:798]
{rank 0/128} MD step = 456800 step time: 00:00:00.332112 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:09:21,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 141.19 8548.7 15475 -6926.3 -6926.3 0.00053336 0.00043812 0.00041907 73480 2024-05-10 12:09:59,504 INFO [main.py:798]
{rank 0/128} MD step = 456900 step time: 00:00:00.409126 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:10:12,755 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 140.2 8563.2 15366 -6802.6 -6802.6 0.00034288 0.00045717 0.00032383 73525 2024-05-10 12:10:48,953 INFO [main.py:798]
{rank 0/128} MD step = 457000 step time: 00:00:00.420993 Performance: 33.271 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:10:57,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 139.23 8402 15260 -6858 -6858 0.00038097 0.00036193 0.00053336 73532 2024-05-10 12:11:33,956 INFO [main.py:798]
{rank 0/128} MD step = 457100 step time: 00:00:00.454373 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:11:48,629 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 140.44 8619.2 15392 -6773 -6773 0.00038097 0.00017144 0.00051431 73556 2024-05-10 12:12:22,226 INFO [main.py:798]
{rank 0/128} MD step = 457200 step time: 00:00:00.442845 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-10 12:12:38,866 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 141.69 8737 15530 -6793 -6793 0.00050479 0.00030478 0.00049527 73576 2024-05-10 12:13:08,806 INFO [main.py:798]
{rank 0/128} MD step = 457300 step time: 00:00:00.372776 Performance: 33.273 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:13:22,230 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 141.71 8719.5 15532 -6812.3 -6812.3 0.00025716 0.0004286 0.00051431 73572 2024-05-10 12:13:57,342 INFO [main.py:798]
{rank 0/128} MD step = 457400 step time: 00:00:00.295850 Performance: 33.274 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:14:09,836 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 139.19 8400.2 15256 -6855.6 -6855.6 0.00038097 0.00053336 0.00038097 73596 2024-05-10 12:14:41,518 INFO [main.py:798]
{rank 0/128} MD step = 457500 step time: 00:00:00.320527 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:14:54,474 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 140.23 8541.2 15369 -6828 -6828 0.00041907 0.00015239 0.00040002 73599 2024-05-10 12:15:30,983 INFO [main.py:798]
{rank 0/128} MD step = 457600 step time: 00:00:00.257331 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:15:45,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 139.89 8459.3 15332 -6872.8 -6872.8 0.00045717 0.00055241 0.00046669 73635 2024-05-10 12:16:20,093 INFO [main.py:798]
{rank 0/128} MD step = 457700 step time: 00:00:00.334699 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:16:33,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 139.4 8348 15279 -6930.7 -6930.7 0.00022858 0.00040002 0.00047622 73625 2024-05-10 12:17:09,148 INFO [main.py:798]
{rank 0/128} MD step = 457800 step time: 00:00:00.308314 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:17:23,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 138.25 8321.8 15152 -6830.1 -6830.1 0.00045717 0.00030478 0.00049527 73677 2024-05-10 12:18:04,142 INFO [main.py:798]
{rank 0/128} MD step = 457900 step time: 00:00:00.347859 Performance: 33.275 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:18:15,840 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 138.32 8275.1 15161 -6885.4 -6885.4 0.00029525 0.00034288 0.00041431 73671 2024-05-10 12:18:51,209 INFO [main.py:798]
{rank 0/128} MD step = 458000 step time: 00:00:00.356220 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:19:07,685 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 139.39 8460.3 15278 -6817.3 -6817.3 0.00049527 0.00022858 0.00041907 73707 2024-05-10 12:19:40,780 INFO [main.py:798]
{rank 0/128} MD step = 458100 step time: 00:00:00.416039 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:19:55,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 138.95 8441.9 15229 -6786.7 -6786.7 0.00036193 0.00030478 0.00045717 73728 2024-05-10 12:20:27,137 INFO [main.py:798]
{rank 0/128} MD step = 458200 step time: 00:00:00.387808 Performance: 33.277 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:20:38,458 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 139.98 8501.4 15342 -6840.6 -6840.6 0.00041907 0.00045717 0.00034288 73737 2024-05-10 12:21:15,845 INFO [main.py:798]
{rank 0/128} MD step = 458300 step time: 00:00:00.317365 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:21:26,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 138.69 8398.5 15200 -6801.9 -6801.9 0.00030478 0.00040478 0.00032383 73750 2024-05-10 12:22:01,888 INFO [main.py:798]
{rank 0/128} MD step = 458400 step time: 00:00:00.348045 Performance: 33.278 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:22:12,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 142.02 8634 15566 -6932 -6932 0.00040002 0.00044764 0.00049527 73760 2024-05-10 12:22:46,961 INFO [main.py:798]
{rank 0/128} MD step = 458500 step time: 00:00:00.342798 Performance: 33.279 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:22:57,756 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 139.84 8471.7 15327 -6855.3 -6855.3 0.00045717 0.00028573 0.00062861 73763 2024-05-10 12:23:33,419 INFO [main.py:798]
{rank 0/128} MD step = 458600 step time: 00:00:00.345903 Performance: 33.280 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:23:44,049 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 138.57 8254.5 15188 -6933.4 -6933.4 0.0004905 0.00054289 0.00056194 73790 2024-05-10 12:24:21,365 INFO [main.py:798]
{rank 0/128} MD step = 458700 step time: 00:00:00.327749 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:24:41,139 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 140.17 8524 15363 -6838.7 -6838.7 0.00030478 0.00038097 0.00060956 73826 2024-05-10 12:25:19,676 INFO [main.py:798]
{rank 0/128} MD step = 458800 step time: 00:00:00.308428 Performance: 33.280 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:25:30,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 138.75 8371.1 15207 -6835.6 -6835.6 0.00047622 0.00045717 0.00053336 73840 2024-05-10 12:26:05,149 INFO [main.py:798]
{rank 0/128} MD step = 458900 step time: 00:00:00.404064 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:26:19,157 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 138.37 8291.9 15165 -6873.5 -6873.5 0.00045717 0.00028573 0.00053336 73834 2024-05-10 12:26:52,927 INFO [main.py:798]
{rank 0/128} MD step = 459000 step time: 00:00:00.358070 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:27:16,551 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 139.8 8450 15322 -6871.8 -6871.8 0.00041907 0.00022858 0.00060956 73859 2024-05-10 12:27:50,211 INFO [main.py:798]
{rank 0/128} MD step = 459100 step time: 00:00:00.341871 Performance: 33.280 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:28:05,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 137.2 8185.6 15038 -6851.9 -6851.9 0.00049527 0.00034288 0.00060956 73870 2024-05-10 12:28:36,102 INFO [main.py:798]
{rank 0/128} MD step = 459200 step time: 00:00:00.366878 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:28:49,066 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 138.73 8358.1 15205 -6846.7 -6846.7 0.00030478 0.00055241 0.00045717 73879 2024-05-10 12:29:22,444 INFO [main.py:798]
{rank 0/128} MD step = 459300 step time: 00:00:00.285466 Performance: 33.282 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:29:41,535 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 139.04 8426.7 15239 -6812 -6812 0.00022858 0.00041907 0.00059051 73892 2024-05-10 12:30:19,287 INFO [main.py:798]
{rank 0/128} MD step = 459400 step time: 00:00:00.360874 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:30:30,711 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 140.31 8556.1 15378 -6821.7 -6821.7 0.00053336 0.00047622 0.00053336 73896 2024-05-10 12:31:04,827 INFO [main.py:798]
{rank 0/128} MD step = 459500 step time: 00:00:00.329453 Performance: 33.282 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:31:15,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 138.48 8380 15177 -6797.1 -6797.1 0.00045717 0.00038097 0.00034288 73915 2024-05-10 12:31:51,654 INFO [main.py:798]
{rank 0/128} MD step = 459600 step time: 00:00:00.324372 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:32:03,642 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 140.48 8544.1 15397 -6853.2 -6853.2 0.00043574 0.00034288 0.00037145 73935 2024-05-10 12:32:39,729 INFO [main.py:798]
{rank 0/128} MD step = 459700 step time: 00:00:00.407783 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:32:52,123 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 139.84 8551.7 15327 -6775.2 -6775.2 0.00044764 0.00022858 0.00047622 73979 2024-05-10 12:33:27,177 INFO [main.py:798]
{rank 0/128} MD step = 459800 step time: 00:00:00.389540 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:33:46,541 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 137.88 8226.2 15112 -6886 -6886 0.00038097 0.00060956 0.00049527 73967 2024-05-10 12:34:20,514 INFO [main.py:798]
{rank 0/128} MD step = 459900 step time: 00:00:00.337340 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:34:32,002 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 142.53 8788.8 15621 -6832.2 -6832.2 0.00038097 0.00057146 0.00049527 73979 2024-05-10 12:35:08,772 INFO [main.py:798]
{rank 0/128} MD step = 460000 step time: 00:00:00.392945 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:35:21,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 140.53 8488 15402 -6913.9 -6913.9 0.00038097 0.00032383 0.00045717 74006 2024-05-10 12:35:54,142 INFO [main.py:798]
{rank 0/128} MD step = 460100 step time: 00:00:00.411553 Performance: 33.285 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:36:06,782 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 139.05 8366.6 15240 -6873.6 -6873.6 7.6195e-05 0.00038097 0.00055241 74030 2024-05-10 12:36:42,197 INFO [main.py:798]
{rank 0/128} MD step = 460200 step time: 00:00:00.456989 Performance: 33.286 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:36:53,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 139.92 8568.1 15335 -6766.9 -6766.9 0.00038097 0.00024763 0.00054289 74058 2024-05-10 12:37:26,501 INFO [main.py:798]
{rank 0/128} MD step = 460300 step time: 00:00:00.321392 Performance: 33.287 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:37:38,483 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 139.89 8465.8 15332 -6866.2 -6866.2 0.00043812 0.00053336 0.00052384 74086 2024-05-10 12:38:13,981 INFO [main.py:798]
{rank 0/128} MD step = 460400 step time: 00:00:00.288968 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:38:25,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 140.25 8563.5 15372 -6808.6 -6808.6 0.00015239 0.00030478 0.00041907 74068 2024-05-10 12:39:03,749 INFO [main.py:798]
{rank 0/128} MD step = 460500 step time: 00:00:00.286428 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:39:18,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 139.24 8463.7 15261 -6797.5 -6797.5 0.00045717 0.00026668 0.00057146 74075 2024-05-10 12:39:56,996 INFO [main.py:798]
{rank 0/128} MD step = 460600 step time: 00:00:00.288574 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:40:08,871 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 140.64 8565.7 15415 -6849 -6849 0.00026668 0.00017144 0.00050479 74100 2024-05-10 12:40:46,857 INFO [main.py:798]
{rank 0/128} MD step = 460700 step time: 00:00:00.334700 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:40:57,605 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 141.26 8707.8 15482 -6774.4 -6774.4 0.00056194 0.00045717 0.00058099 74102 2024-05-10 12:41:36,350 INFO [main.py:798]
{rank 0/128} MD step = 460800 step time: 00:00:00.341947 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:41:47,023 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 138.91 8400.9 15225 -6824.2 -6824.2 0.00040955 0.00045717 0.0004286 74106 2024-05-10 12:42:21,796 INFO [main.py:798]
{rank 0/128} MD step = 460900 step time: 00:00:00.413734 Performance: 33.289 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:42:38,989 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 140.1 8568 15355 -6786.7 -6786.7 0.00043812 0.00059051 0.00045717 74141 2024-05-10 12:43:09,081 INFO [main.py:798]
{rank 0/128} MD step = 461000 step time: 00:00:00.333687 Performance: 33.290 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-10 12:43:20,609 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 138.25 8316.3 15152 -6835.9 -6835.9 0.00037145 0.00034288 0.00040002 74166 2024-05-10 12:43:56,008 INFO [main.py:798]
{rank 0/128} MD step = 461100 step time: 00:00:00.367663 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:44:07,863 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 141.18 8596.8 15473 -6876.3 -6876.3 0.00048574 0.00036193 0.00055241 74181 2024-05-10 12:44:42,281 INFO [main.py:798]
{rank 0/128} MD step = 461200 step time: 00:00:00.348385 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:44:52,988 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 140.84 8534.1 15437 -6902.4 -6902.4 0.00020001 0.00034288 0.00060956 74196 2024-05-10 12:45:29,949 INFO [main.py:798]
{rank 0/128} MD step = 461300 step time: 00:00:00.336409 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:45:41,578 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 141.43 8596.4 15501 -6905 -6905 0.00045717 0.00060956 0.0003905 74193 2024-05-10 12:46:17,636 INFO [main.py:798]
{rank 0/128} MD step = 461400 step time: 00:00:00.320913 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:46:28,460 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 140.81 8481.6 15433 -6951.7 -6951.7 0.00045717 0.00019049 0.00059051 74192 2024-05-10 12:47:03,242 INFO [main.py:798]
{rank 0/128} MD step = 461500 step time: 00:00:00.292581 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:47:18,868 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 139.59 8490.5 15299 -6808.8 -6808.8 0.00015239 0.00041907 0.00047622 74254 2024-05-10 12:47:56,850 INFO [main.py:798]
{rank 0/128} MD step = 461600 step time: 00:00:00.453633 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:48:08,829 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 140.46 8601.4 15395 -6793.7 -6793.7 0.00038097 0.00022858 0.00034288 74246 2024-05-10 12:48:46,482 INFO [main.py:798]
{rank 0/128} MD step = 461700 step time: 00:00:00.389432 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:48:56,662 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 138.32 8234.6 15160 -6925.5 -6925.5 0.00026668 0.00048574 0.00059051 74268 2024-05-10 12:49:30,133 INFO [main.py:798]
{rank 0/128} MD step = 461800 step time: 00:00:00.397353 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:49:43,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 139.56 8423 15296 -6872.6 -6872.6 0.00047622 0.00048574 0.00068575 74288 2024-05-10 12:50:16,198 INFO [main.py:798]
{rank 0/128} MD step = 461900 step time: 00:00:00.471617 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:50:31,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 138.69 8276.6 15200 -6923.7 -6923.7 0.00030478 0.00053336 0.00053336 74299 2024-05-10 12:51:02,768 INFO [main.py:798]
{rank 0/128} MD step = 462000 step time: 00:00:00.402759 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:51:39,894 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 141.6 8633.3 15520 -6886.3 -6886.3 0.00038097 0.00041907 0.00049527 74322 2024-05-10 12:52:13,247 INFO [main.py:798]
{rank 0/128} MD step = 462100 step time: 00:00:00.430624 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:52:48,862 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 138.94 8393.9 15228 -6833.6 -6833.6 0.00053336 0.00032383 0.00040002 74330 2024-05-10 12:53:25,122 INFO [main.py:798]
{rank 0/128} MD step = 462200 step time: 00:00:00.360321 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:53:40,251 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 140.15 8530.1 15361 -6830.7 -6830.7 0.00046669 0.00053336 0.00054289 74366 2024-05-10 12:54:16,202 INFO [main.py:798]
{rank 0/128} MD step = 462300 step time: 00:00:00.389906 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:54:29,126 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 140.97 8666.5 15450 -6783.9 -6783.9 0.00030478 0.00028573 0.00045717 74382 2024-05-10 12:55:07,402 INFO [main.py:798]
{rank 0/128} MD step = 462400 step time: 00:00:00.350598 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:55:20,883 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 138.95 8379.3 15229 -6849.8 -6849.8 0.00041907 0.00032383 0.0006667 74405 2024-05-10 12:55:58,677 INFO [main.py:798]
{rank 0/128} MD step = 462500 step time: 00:00:00.348627 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:56:12,848 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 139.1 8382.1 15245 -6863.4 -6863.4 0.00055717 3.8097e-05 0.00030478 74414 2024-05-10 12:56:51,108 INFO [main.py:798]
{rank 0/128} MD step = 462600 step time: 00:00:00.313995 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:57:02,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 142.06 8730.8 15570 -6839.5 -6839.5 0.00030478 0.00032383 0.00055241 74413 2024-05-10 12:57:40,578 INFO [main.py:798]
{rank 0/128} MD step = 462700 step time: 00:00:00.391673 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:57:55,472 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 139.15 8331.5 15252 -6920 -6920 0.00030478 0.00034288 0.00041907 74433 2024-05-10 12:58:32,422 INFO [main.py:798]
{rank 0/128} MD step = 462800 step time: 00:00:00.346430 Performance: 33.291 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:58:45,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 139.68 8478.9 15309 -6830.4 -6830.4 0.00041907 0.0003143 0.00051431 74453 2024-05-10 12:59:16,757 INFO [main.py:798]
{rank 0/128} MD step = 462900 step time: 00:00:00.325317 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 12:59:29,717 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 140.05 8502 15349 -6847.3 -6847.3 0.00038574 0.00045717 0.00049527 74467 2024-05-10 13:00:04,444 INFO [main.py:798]
{rank 0/128} MD step = 463000 step time: 00:00:00.383403 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:00:18,352 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 141.79 8734.1 15541 -6806.4 -6806.4 0.00028573 0.00032383 0.00048574 74486 2024-05-10 13:00:57,886 INFO [main.py:798]
{rank 0/128} MD step = 463100 step time: 00:00:00.407774 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:01:16,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 138.56 8226.4 15186 -6960 -6960 0.00028573 0.00049527 0.0003905 74490 2024-05-10 13:01:58,314 INFO [main.py:798]
{rank 0/128} MD step = 463200 step time: 00:00:00.375628 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:02:08,391 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 140.15 8464.4 15360 -6895.8 -6895.8 0.00052384 0.00038097 0.00049527 74503 2024-05-10 13:02:45,024 INFO [main.py:798]
{rank 0/128} MD step = 463300 step time: 00:00:00.406026 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:02:59,924 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 139.03 8383.1 15238 -6854.7 -6854.7 0.00040002 0.00048574 0.00053336 74533 2024-05-10 13:03:32,950 INFO [main.py:798]
{rank 0/128} MD step = 463400 step time: 00:00:00.475331 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:03:46,814 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 138.25 8341.1 15152 -6811.2 -6811.2 0.00030478 0.0004286 0.00037145 74551 2024-05-10 13:04:21,093 INFO [main.py:798]
{rank 0/128} MD step = 463500 step time: 00:00:00.399838 Performance: 33.293 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:04:34,622 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 139.88 8527 15331 -6803.8 -6803.8 0.00020954 0.00053336 0.00053336 74560 2024-05-10 13:05:06,193 INFO [main.py:798]
{rank 0/128} MD step = 463600 step time: 00:00:00.337593 Performance: 33.294 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:05:15,346 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 138.31 8293.6 15159 -6865.7 -6865.7 0.00060956 0.00022858 0.00043812 74591 2024-05-10 13:05:48,396 INFO [main.py:798]
{rank 0/128} MD step = 463700 step time: 00:00:00.326237 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:06:02,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 141.06 8628.5 15460 -6831.5 -6831.5 0.00049527 0.00053336 0.00059051 74590 2024-05-10 13:06:39,483 INFO [main.py:798]
{rank 0/128} MD step = 463800 step time: 00:00:00.301259 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:06:51,395 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 142.74 8870.3 15644 -6773.9 -6773.9 0.00036193 0.00041907 0.00045717 74605 2024-05-10 13:07:28,985 INFO [main.py:798]
{rank 0/128} MD step = 463900 step time: 00:00:00.329993 Performance: 33.296 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:07:42,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 138.54 8368.4 15184 -6815.7 -6815.7 0.00022858 0.00040002 0.00060956 74632 2024-05-10 13:08:16,452 INFO [main.py:798]
{rank 0/128} MD step = 464000 step time: 00:00:00.358632 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:08:33,766 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 140.6 8537.4 15410 -6872.1 -6872.1 0.00017144 0.00034288 0.00026668 74637 2024-05-10 13:09:06,683 INFO [main.py:798]
{rank 0/128} MD step = 464100 step time: 00:00:00.317777 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:09:21,563 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 139.64 8436.6 15304 -6867.8 -6867.8 0.00032383 0.00026668 0.00049527 74657 2024-05-10 13:09:58,226 INFO [main.py:798]
{rank 0/128} MD step = 464200 step time: 00:00:00.330467 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:10:10,439 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 139.25 8451.2 15262 -6811.2 -6811.2 0.00024763 0.00049527 0.00049527 74672 2024-05-10 13:10:47,282 INFO [main.py:798]
{rank 0/128} MD step = 464300 step time: 00:00:00.355564 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:11:02,041 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 139.74 8466.9 15316 -6848.8 -6848.8 0.00032383 0.00060956 0.0005667 74696 2024-05-10 13:11:33,690 INFO [main.py:798]
{rank 0/128} MD step = 464400 step time: 00:00:00.264126 Performance: 33.298 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:11:52,817 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 138.97 8394.8 15231 -6836.2 -6836.2 0.00017144 0.00033811 0.00040955 74709 2024-05-10 13:12:32,439 INFO [main.py:798]
{rank 0/128} MD step = 464500 step time: 00:00:00.387779 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:12:49,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 139.75 8455.7 15316 -6860.5 -6860.5 0.00057146 0.00055241 0.00035716 74738 2024-05-10 13:13:20,930 INFO [main.py:798]
{rank 0/128} MD step = 464600 step time: 00:00:00.337203 Performance: 33.298 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:13:34,780 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 140.82 8551.4 15434 -6883 -6883 0.00050479 0.00036193 0.00045717 74746 2024-05-10 13:14:08,425 INFO [main.py:798]
{rank 0/128} MD step = 464700 step time: 00:00:00.337769 Performance: 33.298 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:14:20,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 139.69 8402.5 15310 -6907.8 -6907.8 0.00038097 0.00053336 0.00053336 74760 2024-05-10 13:14:55,458 INFO [main.py:798]
{rank 0/128} MD step = 464800 step time: 00:00:00.436693 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:15:10,918 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 139.35 8377.5 15273 -6895.2 -6895.2 9.5243e-05 0.00019049 0.00053336 74748 2024-05-10 13:15:46,950 INFO [main.py:798]
{rank 0/128} MD step = 464900 step time: 00:00:00.394200 Performance: 33.299 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:15:55,410 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 140.42 8560.7 15390 -6829.3 -6829.3 0.00049527 0.00041907 0.0005667 74792 2024-05-10 13:16:30,055 INFO [main.py:798]
{rank 0/128} MD step = 465000 step time: 00:00:00.274514 Performance: 33.300 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:16:43,446 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 139.89 8442.5 15332 -6889.2 -6889.2 0.00030478 0.00055241 0.00040002 74812 2024-05-10 13:17:19,679 INFO [main.py:798]
{rank 0/128} MD step = 465100 step time: 00:00:00.303215 Performance: 33.301 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:17:31,138 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 141.92 8673.1 15555 -6881.4 -6881.4 0.00026668 0.00024763 0.00045717 74808 2024-05-10 13:18:01,618 INFO [main.py:798]
{rank 0/128} MD step = 465200 step time: 00:00:00.317050 Performance: 33.302 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:18:13,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 138.51 8294.1 15181 -6887.2 -6887.2 0.00045717 0.00038097 0.00026668 74808 2024-05-10 13:18:48,514 INFO [main.py:798]
{rank 0/128} MD step = 465300 step time: 00:00:00.333336 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:19:01,877 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 138.74 8293.4 15206 -6912.3 -6912.3 0.00047622 0.00013334 0.00072385 74841 2024-05-10 13:19:38,442 INFO [main.py:798]
{rank 0/128} MD step = 465400 step time: 00:00:00.339172 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:19:53,032 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 140.7 8483.8 15421 -6937.6 -6937.6 0.00057146 0.00028573 0.00038097 74873 2024-05-10 13:20:28,518 INFO [main.py:798]
{rank 0/128} MD step = 465500 step time: 00:00:00.378063 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:20:43,594 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 140.47 8619.9 15396 -6776.3 -6776.3 0.00045717 0.00045717 0.00051431 74927 2024-05-10 13:21:18,541 INFO [main.py:798]
{rank 0/128} MD step = 465600 step time: 00:00:00.376784 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:21:32,859 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 138 8282.1 15125 -6843 -6843 0.00055241 0.00032383 0.00040002 74899 2024-05-10 13:22:08,008 INFO [main.py:798]
{rank 0/128} MD step = 465700 step time: 00:00:00.446556 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:22:19,151 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 141.65 8620.7 15524 -6903.8 -6903.8 0.00060956 0.00040002 0.00041907 74915 2024-05-10 13:22:54,783 INFO [main.py:798]
{rank 0/128} MD step = 465800 step time: 00:00:00.381888 Performance: 33.304 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:23:07,684 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 138.68 8335 15200 -6865 -6865 0.00030478 0.00020954 0.00057146 74937 2024-05-10 13:23:41,697 INFO [main.py:798]
{rank 0/128} MD step = 465900 step time: 00:00:00.356841 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:23:53,546 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 138.79 8323 15211 -6888 -6888 0.00038097 0.00030478 0.00030478 74958 2024-05-10 13:24:27,003 INFO [main.py:798]
{rank 0/128} MD step = 466000 step time: 00:00:00.305874 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:24:38,625 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 139.68 8482.2 15309 -6827.3 -6827.3 0.00045717 0.0004286 0.00060003 75002 2024-05-10 13:25:15,146 INFO [main.py:798]
{rank 0/128} MD step = 466100 step time: 00:00:00.352464 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:25:35,651 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 140.64 8556.1 15415 -6858.7 -6858.7 0.00028573 0.00051431 0.00026668 74994 2024-05-10 13:26:07,508 INFO [main.py:798]
{rank 0/128} MD step = 466200 step time: 00:00:00.334809 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:26:22,665 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 138.13 8292.3 15139 -6847.1 -6847.1 0.00028573 0.00040002 0.00053336 75011 2024-05-10 13:26:57,551 INFO [main.py:798]
{rank 0/128} MD step = 466300 step time: 00:00:00.321538 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:27:12,518 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 142.25 8704.6 15590 -6885.8 -6885.8 0.00049527 0.00032383 0.00057146 75054 2024-05-10 13:27:50,221 INFO [main.py:798]
{rank 0/128} MD step = 466400 step time: 00:00:00.348584 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:28:02,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 136.72 8138.5 14984 -6845.8 -6845.8 0.00040002 0.00053336 0.0003905 75059 2024-05-10 13:28:37,417 INFO [main.py:798]
{rank 0/128} MD step = 466500 step time: 00:00:00.321240 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:28:51,582 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 138.93 8273.8 15227 -6953.1 -6953.1 0.00044764 0.00040955 0.00053336 75062 2024-05-10 13:29:27,296 INFO [main.py:798]
{rank 0/128} MD step = 466600 step time: 00:00:00.358929 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:29:45,164 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 141.53 8645.4 15512 -6866.7 -6866.7 0.00049527 0.00053336 0.00048574 75086 2024-05-10 13:30:18,326 INFO [main.py:798]
{rank 0/128} MD step = 466700 step time: 00:00:00.338639 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:30:38,663 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 140.44 8533.2 15392 -6859.2 -6859.2 0.00038097 0.0003905 0.00045717 75092 2024-05-10 13:31:11,433 INFO [main.py:798]
{rank 0/128} MD step = 466800 step time: 00:00:00.394559 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:31:23,898 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 139.61 8438.2 15301 -6862.8 -6862.8 0.00036193 0.00030478 0.00051431 75119 2024-05-10 13:31:54,486 INFO [main.py:798]
{rank 0/128} MD step = 466900 step time: 00:00:00.261271 Performance: 33.309 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:32:17,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 138.72 8370.3 15204 -6833.3 -6833.3 0.00048574 0.00034288 0.00041907 75094 2024-05-10 13:32:54,895 INFO [main.py:798]
{rank 0/128} MD step = 467000 step time: 00:00:00.304940 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:33:11,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 138.16 8318.3 15143 -6824.6 -6824.6 0.00034288 0.00026668 0.00034288 75113 2024-05-10 13:33:48,656 INFO [main.py:798]
{rank 0/128} MD step = 467100 step time: 00:00:00.291697 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:34:03,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 139.14 8346.1 15250 -6904 -6904 0.00049527 0.00034288 0.00049527 75138 2024-05-10 13:34:43,010 INFO [main.py:798]
{rank 0/128} MD step = 467200 step time: 00:00:00.328066 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:34:57,526 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 139.97 8436.3 15340 -6904.2 -6904.2 0.00026668 0.00040955 0.00053336 75146 2024-05-10 13:35:34,873 INFO [main.py:798]
{rank 0/128} MD step = 467300 step time: 00:00:00.339085 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:35:53,765 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 139.76 8463.6 15318 -6854.3 -6854.3 0.00055241 0.00026668 0.00040002 75167 2024-05-10 13:36:24,294 INFO [main.py:798]
{rank 0/128} MD step = 467400 step time: 00:00:00.288156 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:36:42,281 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 141.57 8617.1 15517 -6899.5 -6899.5 0.00038574 0.00057146 0.00045717 75174 2024-05-10 13:37:19,532 INFO [main.py:798]
{rank 0/128} MD step = 467500 step time: 00:00:00.378292 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:37:37,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 140.36 8554.3 15384 -6829.4 -6829.4 0.00043812 0.00022858 0.00045717 75212 2024-05-10 13:38:11,937 INFO [main.py:798]
{rank 0/128} MD step = 467600 step time: 00:00:00.354023 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:38:28,300 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 141.13 8614.2 15468 -6853.6 -6853.6 0.00036193 0.00024763 0.0006667 75223 2024-05-10 13:39:02,487 INFO [main.py:798]
{rank 0/128} MD step = 467700 step time: 00:00:00.387599 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:39:17,355 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 140.14 8481.8 15359 -6877.5 -6877.5 0.00038097 0.00036193 0.00044764 75238 2024-05-10 13:39:48,322 INFO [main.py:798]
{rank 0/128} MD step = 467800 step time: 00:00:00.377480 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:40:00,909 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 138.89 8378.2 15223 -6844.6 -6844.6 7.6195e-05 0.00038097 0.00057146 75252 2024-05-10 13:40:36,220 INFO [main.py:798]
{rank 0/128} MD step = 467900 step time: 00:00:00.293809 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:40:51,741 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 139.82 8391.4 15325 -6933.2 -6933.2 0.00049527 0.00026668 0.00041907 75273 2024-05-10 13:41:29,412 INFO [main.py:798]
{rank 0/128} MD step = 468000 step time: 00:00:00.287734 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:41:40,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 140.24 8517 15370 -6853 -6853 0.00041907 0.00049527 0.00047622 75303 2024-05-10 13:42:19,969 INFO [main.py:798]
{rank 0/128} MD step = 468100 step time: 00:00:00.389148 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:42:40,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 139.27 8443.5 15265 -6821.1 -6821.1 0.00026668 0.00030478 0.00062861 75283 2024-05-10 13:43:14,099 INFO [main.py:798]
{rank 0/128} MD step = 468200 step time: 00:00:00.379698 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:43:40,147 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 140.24 8574.3 15370 -6795.7 -6795.7 0.00040002 0.00045717 0.00038097 75299 2024-05-10 13:44:16,318 INFO [main.py:798]
{rank 0/128} MD step = 468300 step time: 00:00:00.380028 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:44:33,095 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 139.72 8497.4 15314 -6816.1 -6816.1 0.00034288 0.00046669 0.00045717 75330 2024-05-10 13:45:09,766 INFO [main.py:798]
{rank 0/128} MD step = 468400 step time: 00:00:00.365771 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:45:22,802 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 138.81 8367.5 15214 -6846.4 -6846.4 0.00030478 0.00047622 0.0006667 75337 2024-05-10 13:46:01,479 INFO [main.py:798]
{rank 0/128} MD step = 468500 step time: 00:00:00.336964 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:46:20,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 140.08 8457.8 15353 -6895.1 -6895.1 0.00041907 0.00051431 0.00048574 75391 2024-05-10 13:46:57,399 INFO [main.py:798]
{rank 0/128} MD step = 468600 step time: 00:00:00.327279 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:47:11,644 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 140.91 8598.6 15444 -6845.4 -6845.4 0.00049527 0.00038097 0.00072385 75402 2024-05-10 13:47:49,014 INFO [main.py:798]
{rank 0/128} MD step = 468700 step time: 00:00:00.404254 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:48:01,845 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 139.05 8432.6 15241 -6807.9 -6807.9 0.00022858 0.00030478 0.00053336 75416 2024-05-10 13:48:41,877 INFO [main.py:798]
{rank 0/128} MD step = 468800 step time: 00:00:00.398413 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:48:57,077 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 139.54 8422.1 15293 -6871.3 -6871.3 0.00027621 0.0004905 0.00076195 75441 2024-05-10 13:49:29,758 INFO [main.py:798]
{rank 0/128} MD step = 468900 step time: 00:00:00.318694 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:49:57,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 140.8 8598.1 15432 -6834.1 -6834.1 0.00036193 0.00045717 0.00032383 75438 2024-05-10 13:50:32,220 INFO [main.py:798]
{rank 0/128} MD step = 469000 step time: 00:00:00.339742 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:50:44,364 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 140.11 8462.2 15356 -6894.2 -6894.2 0.00035716 0.00022858 0.00055241 75436 2024-05-10 13:51:20,116 INFO [main.py:798]
{rank 0/128} MD step = 469100 step time: 00:00:00.348554 Performance: 33.305 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:51:32,386 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 140.07 8500 15352 -6851.5 -6851.5 0.00032383 0.00026668 0.00040002 75469 2024-05-10 13:52:09,699 INFO [main.py:798]
{rank 0/128} MD step = 469200 step time: 00:00:00.377425 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:52:21,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 138.65 8393.3 15196 -6802.8 -6802.8 0.00045717 0.00022858 0.00029525 75488 2024-05-10 13:52:55,522 INFO [main.py:798]
{rank 0/128} MD step = 469300 step time: 00:00:00.382856 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:53:09,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 138.7 8313.6 15202 -6888.4 -6888.4 0.00034288 0.00041907 0.00060956 75492 2024-05-10 13:53:41,286 INFO [main.py:798]
{rank 0/128} MD step = 469400 step time: 00:00:00.379770 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:53:56,735 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 138.32 8369.6 15160 -6790.1 -6790.1 0.00022858 0.00022858 0.00051431 75505 2024-05-10 13:54:27,940 INFO [main.py:798]
{rank 0/128} MD step = 469500 step time: 00:00:00.349449 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:54:42,724 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 139.38 8453.4 15276 -6822.8 -6822.8 0.00038097 0.00061908 0.00060956 75549 2024-05-10 13:55:18,599 INFO [main.py:798]
{rank 0/128} MD step = 469600 step time: 00:00:00.271453 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:55:36,319 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 140.49 8504.3 15398 -6894 -6894 0.00045717 0.00036193 0.00049527 75525 2024-05-10 13:56:13,764 INFO [main.py:798]
{rank 0/128} MD step = 469700 step time: 00:00:00.376494 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:56:33,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 139.68 8472.4 15309 -6836.6 -6836.6 0.00034288 0.00041907 0.00049527 75557 2024-05-10 13:57:08,415 INFO [main.py:798]
{rank 0/128} MD step = 469800 step time: 00:00:00.436640 Performance: 33.307 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:57:24,431 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 140.02 8514.7 15346 -6831.4 -6831.4 0.00038097 0.00057146 0.00055241 75567 2024-05-10 13:57:56,932 INFO [main.py:798]
{rank 0/128} MD step = 469900 step time: 00:00:00.363869 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 13:58:32,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 138.44 8333.7 15173 -6839.8 -6839.8 0.00057146 0.00041907 0.00036193 75604 2024-05-10 13:59:04,378 INFO [main.py:798]
{rank 0/128} MD step = 470000 step time: 00:00:00.313599 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 13:59:16,752 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 139.19 8437.9 15256 -6817.9 -6817.9 -9.5243e-05 0.00030478 0.00040002 75617 2024-05-10 13:59:49,070 INFO [main.py:798]
{rank 0/128} MD step = 470100 step time: 00:00:00.307818 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 14:00:05,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 142.12 8660.5 15577 -6916.3 -6916.3 0.00043812 0.00019049 0.00068575 75633 2024-05-10 14:00:38,442 INFO [main.py:798]
{rank 0/128} MD step = 470200 step time: 00:00:00.322829 Performance: 33.307 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-10 14:00:53,358 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 139.1 8384.2 15245 -6860.8 -6860.8 0.00038097 0.00045717 0.00053336 75636 2024-05-10 14:01:26,848 INFO [main.py:798]
{rank 0/128} MD step = 470300 step time: 00:00:00.324345 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 14:01:39,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 139.48 8418.8 15287 -6868.5 -6868.5 0.00028573 0.00020954 0.00040002 75672 2024-05-10 14:02:16,328 INFO [main.py:798]
{rank 0/128} MD step = 470400 step time: 00:00:00.378286 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 14:02:33,973 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 141.42 8608.5 15499 -6890.9 -6890.9 0.00053336 0.00022858 0.00049527 75668 2024-05-10 14:03:08,185 INFO [main.py:798]
{rank 0/128} MD step = 470500 step time: 00:00:00.413532 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 14:03:20,858 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 140.67 8552.3 15417 -6864.8 -6864.8 0.00038097 9.5243e-05 0.00045717 75712 2024-05-10 14:03:53,481 INFO [main.py:798]
{rank 0/128} MD step = 470600 step time: 00:00:00.378200 Performance: 33.309 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 14:04:07,266 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 141.45 8623 15503 -6880.5 -6880.5 0.00050479 0.00030478 0.00049527 75738 2024-05-10 14:04:37,228 INFO [main.py:798]
{rank 0/128} MD step = 470700 step time: 00:00:00.311929 Performance: 33.310 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-10 14:04:51,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 140.22 8594.6 15368 -6773.2 -6773.2 0.00052384 0.00034288 0.00043812 75759 2024-05-10 14:05:26,749 INFO [main.py:798]
{rank 0/128} MD step = 470800 step time: 00:00:00.385261 Performance: 33.310 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:05:40,479 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 138.15 8323.5 15142 -6818.2 -6818.2 0.00035716 0.00026668 0.00040955 75792 2024-05-10 14:06:13,536 INFO [main.py:798]
{rank 0/128} MD step = 470900 step time: 00:00:00.351299 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:06:32,174 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 140.45 8504.5 15393 -6888.5 -6888.5 0.00047622 0.00051431 0.00034288 75784 2024-05-10 14:07:04,981 INFO [main.py:798]
{rank 0/128} MD step = 471000 step time: 00:00:00.374306 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:07:24,417 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 141.31 8736.5 15488 -6751.1 -6751.1 0.00032383 0.00038097 0.00038097 75825 2024-05-10 14:08:00,762 INFO [main.py:798]
{rank 0/128} MD step = 471100 step time: 00:00:00.363801 Performance: 33.310 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:08:18,202 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 139.28 8438.8 15266 -6826.7 -6826.7 0.00041907 0.00026668 0.00045717 75840 2024-05-10 14:08:49,575 INFO [main.py:798]
{rank 0/128} MD step = 471200 step time: 00:00:00.350110 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:09:02,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 139.51 8419.7 15290 -6870.3 -6870.3 0.0004905 0.00049527 0.00047146 75870 2024-05-10 14:09:33,710 INFO [main.py:798]
{rank 0/128} MD step = 471300 step time: 00:00:00.367268 Performance: 33.312 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:09:44,589 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 139.33 8459.7 15270 -6810.6 -6810.6 0.00032383 0.00041907 0.00026668 75898 2024-05-10 14:10:14,262 INFO [main.py:798]
{rank 0/128} MD step = 471400 step time: 00:00:00.287957 Performance: 33.313 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:10:26,524 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 140.08 8506 15353 -6846.7 -6846.7 0.00041907 0.00051431 0.00049527 75861 2024-05-10 14:10:58,010 INFO [main.py:798]
{rank 0/128} MD step = 471500 step time: 00:00:00.388925 Performance: 33.315 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:11:10,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 140.82 8635.6 15434 -6798.3 -6798.3 0.00026668 0.00022858 0.00056194 75880 2024-05-10 14:11:41,267 INFO [main.py:798]
{rank 0/128} MD step = 471600 step time: 00:00:00.316666 Performance: 33.316 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:11:55,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 139.11 8468.5 15246 -6777.6 -6777.6 0.00045717 0.00034288 0.00051431 75907 2024-05-10 14:12:27,434 INFO [main.py:798]
{rank 0/128} MD step = 471700 step time: 00:00:00.281631 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:12:38,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 138.96 8355.3 15230 -6874.8 -6874.8 0.00036193 0.00043812 0.00038097 75914 2024-05-10 14:13:16,551 INFO [main.py:798]
{rank 0/128} MD step = 471800 step time: 00:00:00.333496 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:13:32,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 138.69 8237.1 15201 -6963.9 -6963.9 0.00038097 0.00057146 0.00055241 75921 2024-05-10 14:14:05,842 INFO [main.py:798]
{rank 0/128} MD step = 471900 step time: 00:00:00.341377 Performance: 33.317 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:14:18,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 139.57 8476.3 15297 -6820.7 -6820.7 0.00040002 0.00047622 0.00060956 75937 2024-05-10 14:14:51,247 INFO [main.py:798]
{rank 0/128} MD step = 472000 step time: 00:00:00.296118 Performance: 33.318 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:15:03,372 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 137.2 8173.7 15037 -6863.1 -6863.1 0.00038097 0.00038097 0.00048098 75946 2024-05-10 14:15:36,241 INFO [main.py:798]
{rank 0/128} MD step = 472100 step time: 00:00:00.323058 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:15:49,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 141.48 8694.7 15507 -6812.2 -6812.2 0.00043812 0.00038097 0.00047146 75972 2024-05-10 14:16:21,847 INFO [main.py:798]
{rank 0/128} MD step = 472200 step time: 00:00:00.276842 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:16:34,763 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 138.18 8329.1 15145 -6816.1 -6816.1 0.00026668 0.00019049 0.00068575 75996 2024-05-10 14:17:06,294 INFO [main.py:798]
{rank 0/128} MD step = 472300 step time: 00:00:00.332464 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:17:24,606 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 137.95 8344 15119 -6775.3 -6775.3 7.6195e-05 0.00030478 0.00054289 76020 2024-05-10 14:17:56,850 INFO [main.py:798]
{rank 0/128} MD step = 472400 step time: 00:00:00.265794 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:18:32,855 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 140.36 8557.4 15383 -6825.7 -6825.7 0.00034288 0.00049527 0.00059051 76075 2024-05-10 14:19:06,404 INFO [main.py:798]
{rank 0/128} MD step = 472500 step time: 00:00:00.385301 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:19:21,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 139.04 8392.1 15239 -6846.7 -6846.7 0.00046669 0.00038097 0.00054765 76039 2024-05-10 14:19:51,244 INFO [main.py:798]
{rank 0/128} MD step = 472600 step time: 00:00:00.330961 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:20:03,727 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 140.86 8656.7 15439 -6782.1 -6782.1 0.00032383 0.00062861 0.00049527 76076 2024-05-10 14:20:35,270 INFO [main.py:798]
{rank 0/128} MD step = 472700 step time: 00:00:00.342224 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:20:48,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 140.2 8566.8 15366 -6799.2 -6799.2 0.00034288 8.5719e-05 0.00045717 76072 2024-05-10 14:21:20,787 INFO [main.py:798]
{rank 0/128} MD step = 472800 step time: 00:00:00.334520 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:21:34,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 138.16 8268.6 15142 -6873.7 -6873.7 0.00045717 0.00026668 0.00060003 76108 2024-05-10 14:22:08,857 INFO [main.py:798]
{rank 0/128} MD step = 472900 step time: 00:00:00.332717 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:22:33,072 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 139.15 8353.5 15251 -6897.6 -6897.6 0.00034288 0.00036193 0.00053336 76138 2024-05-10 14:23:03,547 INFO [main.py:798]
{rank 0/128} MD step = 473000 step time: 00:00:00.283175 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:23:21,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 141.26 8660 15483 -6822.9 -6822.9 0.00049527 0.00019049 0.00051431 76165 2024-05-10 14:23:54,374 INFO [main.py:798]
{rank 0/128} MD step = 473100 step time: 00:00:00.323939 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:24:11,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 140.59 8555.3 15409 -6853.7 -6853.7 0.00045717 0.00019049 0.00048574 76192 2024-05-10 14:24:46,841 INFO [main.py:798]
{rank 0/128} MD step = 473200 step time: 00:00:00.314597 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:25:03,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 139.11 8368.6 15246 -6877.6 -6877.6 0.00034288 0.00030478 0.00053336 76189 2024-05-10 14:25:34,315 INFO [main.py:798]
{rank 0/128} MD step = 473300 step time: 00:00:00.283585 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:26:07,062 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 141.39 8637.2 15497 -6859.6 -6859.6 0.00034288 0.00026668 0.00061908 76238 2024-05-10 14:26:43,684 INFO [main.py:798]
{rank 0/128} MD step = 473400 step time: 00:00:00.257324 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:26:59,438 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 141.86 8738.9 15548 -6809.5 -6809.5 0.00041907 0.00053336 0.00045717 76242 2024-05-10 14:27:37,614 INFO [main.py:798]
{rank 0/128} MD step = 473500 step time: 00:00:00.274131 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:27:52,205 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 141.96 8661.3 15560 -6898.2 -6898.2 0.00028573 0.00014287 0.00055241 76251 2024-05-10 14:28:28,162 INFO [main.py:798]
{rank 0/128} MD step = 473600 step time: 00:00:00.302250 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:28:38,643 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 140.23 8440.2 15369 -6929.2 -6929.2 0.00032383 0.00036193 0.00053336 76254 2024-05-10 14:29:18,456 INFO [main.py:798]
{rank 0/128} MD step = 473700 step time: 00:00:00.321899 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:29:32,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 139.21 8393 15258 -6864.8 -6864.8 0.00022858 0.00053336 0.00038097 76304 2024-05-10 14:30:01,950 INFO [main.py:798]
{rank 0/128} MD step = 473800 step time: 00:00:00.313337 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:30:34,737 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 138.5 8370.5 15179 -6808.8 -6808.8 0.00036193 0.00044764 0.00041907 76299 2024-05-10 14:31:08,697 INFO [main.py:798]
{rank 0/128} MD step = 473900 step time: 00:00:00.294677 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:31:33,645 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 141.5 8618.1 15509 -6890.4 -6890.4 0.00022858 0.00034288 0.00047622 76317 2024-05-10 14:32:06,102 INFO [main.py:798]
{rank 0/128} MD step = 474000 step time: 00:00:00.263642 Performance: 33.318 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:32:18,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 141.3 8635.9 15487 -6850.6 -6850.6 0.00060956 0.00045717 0.00053336 76360 2024-05-10 14:32:56,021 INFO [main.py:798]
{rank 0/128} MD step = 474100 step time: 00:00:00.300458 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:33:11,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 140.2 8477.1 15366 -6889.2 -6889.2 0.00046669 0.00020954 0.00040002 76363 2024-05-10 14:33:46,760 INFO [main.py:798]
{rank 0/128} MD step = 474200 step time: 00:00:00.333913 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:34:03,082 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 139.05 8360.5 15240 -6879.9 -6879.9 0.0003143 0.00049527 0.00045717 76359 2024-05-10 14:34:39,529 INFO [main.py:798]
{rank 0/128} MD step = 474300 step time: 00:00:00.337588 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:34:51,226 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 139.08 8473.4 15244 -6770.2 -6770.2 0.00051431 0.0003143 0.00043812 76369 2024-05-10 14:35:27,631 INFO [main.py:798]
{rank 0/128} MD step = 474400 step time: 00:00:00.337808 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:35:45,749 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 140.04 8526.6 15348 -6821.6 -6821.6 0.00049527 0.00034288 0.00043812 76379 2024-05-10 14:36:15,456 INFO [main.py:798]
{rank 0/128} MD step = 474500 step time: 00:00:00.278961 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:36:29,040 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 141.64 8701.8 15524 -6822.6 -6822.6 0.00053336 0.00041907 0.00040002 76424 2024-05-10 14:37:04,554 INFO [main.py:798]
{rank 0/128} MD step = 474600 step time: 00:00:00.266183 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:37:16,807 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 141.84 8696.4 15546 -6849.2 -6849.2 0.00045717 0.00047622 0.00046669 76429 2024-05-10 14:37:50,200 INFO [main.py:798]
{rank 0/128} MD step = 474700 step time: 00:00:00.263795 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:38:17,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 140.46 8625.5 15394 -6768.5 -6768.5 0.00026668 0.00019049 0.00057146 76441 2024-05-10 14:38:51,203 INFO [main.py:798]
{rank 0/128} MD step = 474800 step time: 00:00:00.268797 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:39:11,219 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 140.36 8557.2 15383 -6826 -6826 0.00030478 0.00040002 0.00036193 76466 2024-05-10 14:39:46,722 INFO [main.py:798]
{rank 0/128} MD step = 474900 step time: 00:00:00.306148 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:39:59,702 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 138.15 8311 15141 -6830.3 -6830.3 0.00010477 9.5243e-05 0.00057146 76475 2024-05-10 14:40:31,477 INFO [main.py:798]
{rank 0/128} MD step = 475000 step time: 00:00:00.329404 Performance: 33.320 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:40:42,992 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 140.31 8589 15378 -6789.3 -6789.3 0.00053336 0.0003905 0.00057146 76492 2024-05-10 14:41:15,482 INFO [main.py:798]
{rank 0/128} MD step = 475100 step time: 00:00:00.327405 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:41:33,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 139.75 8465.2 15317 -6851.4 -6851.4 0.00026668 0.00026668 0.00051431 76508 2024-05-10 14:42:04,108 INFO [main.py:798]
{rank 0/128} MD step = 475200 step time: 00:00:00.253844 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:42:23,716 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 138.81 8363.5 15214 -6850.6 -6850.6 0.00036193 0.00038097 0.00053336 76482 2024-05-10 14:42:58,473 INFO [main.py:798]
{rank 0/128} MD step = 475300 step time: 00:00:00.298459 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:43:18,494 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 143.05 8870.4 15678 -6808.1 -6808.1 0.00027621 0.00043812 0.00051431 76540 2024-05-10 14:43:52,304 INFO [main.py:798]
{rank 0/128} MD step = 475400 step time: 00:00:00.402358 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:44:06,454 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 139.05 8384.1 15240 -6855.6 -6855.6 0.00043812 0.00040002 0.00058099 76559 2024-05-10 14:44:35,390 INFO [main.py:798]
{rank 0/128} MD step = 475500 step time: 00:00:00.289558 Performance: 33.322 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:44:52,098 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 140.2 8478.2 15366 -6887.7 -6887.7 0.0002524 0.00043812 0.00064766 76571 2024-05-10 14:45:25,678 INFO [main.py:798]
{rank 0/128} MD step = 475600 step time: 00:00:00.289987 Performance: 33.323 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:45:37,223 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 141.44 8601.2 15502 -6900.5 -6900.5 0.00030478 0.00060956 0.00030478 76587 2024-05-10 14:46:11,351 INFO [main.py:798]
{rank 0/128} MD step = 475700 step time: 00:00:00.392140 Performance: 33.323 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:46:23,383 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 139.91 8467.8 15334 -6866.3 -6866.3 0.00028573 0.0003524 0.00055241 76619 2024-05-10 14:46:57,287 INFO [main.py:798]
{rank 0/128} MD step = 475800 step time: 00:00:00.324133 Performance: 33.324 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:47:19,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 139.88 8481.6 15331 -6849.7 -6849.7 0.00025716 0.00030478 0.00049527 76645 2024-05-10 14:47:52,509 INFO [main.py:798]
{rank 0/128} MD step = 475900 step time: 00:00:00.308003 Performance: 33.324 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-10 14:48:06,555 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 139.46 8384.4 15285 -6900.5 -6900.5 0.00038097 0.00022858 0.00043812 76661 2024-05-10 14:48:36,035 INFO [main.py:798]
{rank 0/128} MD step = 476000 step time: 00:00:00.287418 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:48:53,781 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 139.49 8464.8 15288 -6823.5 -6823.5 0.00051431 0.00030478 0.00045717 76687 2024-05-10 14:49:26,665 INFO [main.py:798]
{rank 0/128} MD step = 476100 step time: 00:00:00.270851 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:49:40,236 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 139.97 8516.5 15341 -6824.2 -6824.2 0.00036193 0.00053336 0.00047622 76694 2024-05-10 14:50:12,171 INFO [main.py:798]
{rank 0/128} MD step = 476200 step time: 00:00:00.310624 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:50:25,487 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 140.93 8640.5 15446 -6805.5 -6805.5 0.00032383 0.00026192 0.00051431 76738 2024-05-10 14:50:55,229 INFO [main.py:798]
{rank 0/128} MD step = 476300 step time: 00:00:00.317108 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:51:07,259 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 139.43 8423.4 15282 -6858.4 -6858.4 0.00051431 0.00059051 0.00041907 76709 2024-05-10 14:51:47,548 INFO [main.py:798]
{rank 0/128} MD step = 476400 step time: 00:00:00.316604 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:51:59,225 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 139.65 8463.3 15305 -6842.2 -6842.2 0.00030478 0.00034288 0.0005286 76742 2024-05-10 14:52:31,465 INFO [main.py:798]
{rank 0/128} MD step = 476500 step time: 00:00:00.322024 Performance: 33.328 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:52:44,271 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 139 8442.2 15234 -6792.2 -6792.2 0.00047622 0.00048574 0.00041907 76737 2024-05-10 14:53:21,060 INFO [main.py:798]
{rank 0/128} MD step = 476600 step time: 00:00:00.272039 Performance: 33.328 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:53:38,634 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 140.09 8520.4 15354 -6833.1 -6833.1 0.00036193 0.00026668 0.00045717 76782 2024-05-10 14:54:11,833 INFO [main.py:798]
{rank 0/128} MD step = 476700 step time: 00:00:00.406499 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:54:37,602 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 140.89 8630.5 15442 -6811.1 -6811.1 0.00030478 0.00026668 0.00050479 76770 2024-05-10 14:55:07,855 INFO [main.py:798]
{rank 0/128} MD step = 476800 step time: 00:00:00.365334 Performance: 33.328 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:55:22,593 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 140.71 8608.7 15422 -6813.2 -6813.2 0.00053336 0.00047622 0.00051431 76797 2024-05-10 14:55:52,766 INFO [main.py:798]
{rank 0/128} MD step = 476900 step time: 00:00:00.318378 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:56:05,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 140.28 8541.1 15375 -6833.8 -6833.8 0.00053336 0.00051431 0.00051431 76835 2024-05-10 14:56:42,268 INFO [main.py:798]
{rank 0/128} MD step = 477000 step time: 00:00:00.356354 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:57:15,360 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 140.49 8656.6 15398 -6741.2 -6741.2 0.00045717 0.00040002 0.00040002 76864 2024-05-10 14:57:51,489 INFO [main.py:798]
{rank 0/128} MD step = 477100 step time: 00:00:00.336337 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:58:16,521 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 142 8659.8 15564 -6903.8 -6903.8 0.00022858 0.00041907 0.00057146 76843 2024-05-10 14:58:47,528 INFO [main.py:798]
{rank 0/128} MD step = 477200 step time: 00:00:00.293798 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 14:59:12,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 139.46 8422.2 15285 -6862.8 -6862.8 0.00036193 0.00032383 0.00057146 76879 2024-05-10 14:59:49,498 INFO [main.py:798]
{rank 0/128} MD step = 477300 step time: 00:00:00.357284 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:00:08,232 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 139.09 8434.4 15244 -6809.9 -6809.9 0.0004286 0.00022858 0.00049527 76882 2024-05-10 15:00:36,948 INFO [main.py:798]
{rank 0/128} MD step = 477400 step time: 00:00:00.337659 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:00:59,999 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 138.81 8398.9 15213 -6814.5 -6814.5 0.0004286 0.00060956 0.00049527 76923 2024-05-10 15:01:29,986 INFO [main.py:798]
{rank 0/128} MD step = 477500 step time: 00:00:00.305897 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:01:46,575 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 141.59 8651.9 15518 -6866.2 -6866.2 0.00028573 0.00043812 0.00033335 76919 2024-05-10 15:02:18,149 INFO [main.py:798]
{rank 0/128} MD step = 477600 step time: 00:00:00.301546 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:02:35,832 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 138.83 8413.6 15216 -6802.9 -6802.9 0.00034288 0.00015239 0.00036193 76924 2024-05-10 15:03:13,345 INFO [main.py:798]
{rank 0/128} MD step = 477700 step time: 00:00:00.270808 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:03:32,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 141.47 8661 15505 -6844.2 -6844.2 0.00041907 0.00038097 0.00037621 76941 2024-05-10 15:04:07,702 INFO [main.py:798]
{rank 0/128} MD step = 477800 step time: 00:00:00.384724 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:04:22,895 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 139.87 8397.8 15330 -6932.2 -6932.2 0.00030478 0.00036193 0.00053336 76926 2024-05-10 15:04:57,256 INFO [main.py:798]
{rank 0/128} MD step = 477900 step time: 00:00:00.327410 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:05:14,326 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 138.71 8364.7 15203 -6837.9 -6837.9 0.00024763 0.00047622 0.00049527 76956 2024-05-10 15:05:48,852 INFO [main.py:798]
{rank 0/128} MD step = 478000 step time: 00:00:00.409123 Performance: 33.325 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:05:59,576 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 139.74 8461.3 15316 -6854.5 -6854.5 0.00057146 0.00030478 0.00026668 76964 2024-05-10 15:06:35,507 INFO [main.py:798]
{rank 0/128} MD step = 478100 step time: 00:00:00.325958 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:06:51,020 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 137.6 8225 15081 -6856.1 -6856.1 0.00022858 0.00045717 0.00060956 76968 2024-05-10 15:07:22,874 INFO [main.py:798]
{rank 0/128} MD step = 478200 step time: 00:00:00.309581 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:07:40,278 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 139.55 8440.3 15295 -6854.8 -6854.8 0.00041907 0.00047622 0.00053336 76968 2024-05-10 15:08:14,905 INFO [main.py:798]
{rank 0/128} MD step = 478300 step time: 00:00:00.342335 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:08:29,301 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 139.63 8435.2 15304 -6868.4 -6868.4 0.00053336 0.00038097 0.00043812 77000 2024-05-10 15:09:07,655 INFO [main.py:798]
{rank 0/128} MD step = 478400 step time: 00:00:00.363340 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:09:22,110 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 139.42 8408.7 15281 -6871.8 -6871.8 0.00024763 0.00033335 0.00041907 77011 2024-05-10 15:09:57,596 INFO [main.py:798]
{rank 0/128} MD step = 478500 step time: 00:00:00.379533 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:10:12,928 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 141.86 8662.2 15549 -6886.3 -6886.3 0.00047622 0.00059051 0.00040002 77032 2024-05-10 15:10:46,361 INFO [main.py:798]
{rank 0/128} MD step = 478600 step time: 00:00:00.344436 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:11:03,167 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 140.15 8471.1 15360 -6889.2 -6889.2 0.00053336 0.00053336 0.00045717 77056 2024-05-10 15:11:37,136 INFO [main.py:798]
{rank 0/128} MD step = 478700 step time: 00:00:00.443913 Performance: 33.327 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:11:51,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 140.63 8567 15414 -6846.7 -6846.7 0.00034288 0.00030478 0.00045717 77061 2024-05-10 15:12:20,466 INFO [main.py:798]
{rank 0/128} MD step = 478800 step time: 00:00:00.290375 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:12:34,193 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 139.72 8518.1 15314 -6795.5 -6795.5 0.00011429 0.00050479 0.00060956 77082 2024-05-10 15:13:07,251 INFO [main.py:798]
{rank 0/128} MD step = 478900 step time: 00:00:00.282836 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:13:18,776 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 138.98 8423.7 15232 -6808.7 -6808.7 0.00024763 0.00040002 0.00043812 77083 2024-05-10 15:13:52,789 INFO [main.py:798]
{rank 0/128} MD step = 479000 step time: 00:00:00.358578 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:14:07,777 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 139.02 8441.5 15237 -6795.4 -6795.4 0.00016191 0.00020001 0.00045717 77125 2024-05-10 15:14:40,122 INFO [main.py:798]
{rank 0/128} MD step = 479100 step time: 00:00:00.336294 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:14:53,118 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 138.78 8399.5 15210 -6810.7 -6810.7 0.00037145 0.00038097 0.00053336 77126 2024-05-10 15:15:24,186 INFO [main.py:798]
{rank 0/128} MD step = 479200 step time: 00:00:00.310212 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:16:04,997 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 139.93 8469.6 15337 -6867.2 -6867.2 0.00045717 0.0003143 0.00056194 77153 2024-05-10 15:16:39,121 INFO [main.py:798]
{rank 0/128} MD step = 479300 step time: 00:00:00.343342 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:16:58,911 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 140.02 8690.5 15347 -6656 -6656 0.00055241 0.00021906 0.00060956 77165 2024-05-10 15:17:25,721 INFO [main.py:798]
{rank 0/128} MD step = 479400 step time: 00:00:00.253752 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:17:43,853 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 140.17 8445.1 15362 -6917.2 -6917.2 0.00033335 0.00032383 0.00051431 77171 2024-05-10 15:18:15,586 INFO [main.py:798]
{rank 0/128} MD step = 479500 step time: 00:00:00.276541 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:18:42,932 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 140.21 8531.7 15368 -6835.9 -6835.9 0.00045717 0.00034288 0.00056194 77187 2024-05-10 15:19:11,420 INFO [main.py:798]
{rank 0/128} MD step = 479600 step time: 00:00:00.259893 Performance: 33.329 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:19:26,505 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 138.62 8369.5 15193 -6823.8 -6823.8 0.00043812 0.00039526 0.00059051 77211 2024-05-10 15:19:59,507 INFO [main.py:798]
{rank 0/128} MD step = 479700 step time: 00:00:00.284400 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:20:18,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 138.31 8316.8 15159 -6842.6 -6842.6 0.00038097 0.00038097 0.00032383 77203 2024-05-10 15:20:50,886 INFO [main.py:798]
{rank 0/128} MD step = 479800 step time: 00:00:00.315856 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:21:05,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 139.46 8426.8 15285 -6858.5 -6858.5 0.00045717 0.00051431 0.00060956 77238 2024-05-10 15:21:37,794 INFO [main.py:798]
{rank 0/128} MD step = 479900 step time: 00:00:00.329182 Performance: 33.330 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:21:52,982 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 141.55 8738.5 15514 -6775.1 -6775.1 0.00038097 0.00028573 0.00055241 77253 2024-05-10 15:22:24,347 INFO [main.py:798]
{rank 0/128} MD step = 480000 step time: 00:00:00.306757 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:22:47,822 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 140.66 8581.3 15417 -6835.5 -6835.5 0.00034288 0.00015239 0.00040002 77269 2024-05-10 15:23:16,710 INFO [main.py:798]
{rank 0/128} MD step = 480100 step time: 00:00:00.283843 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:23:32,804 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 138.87 8370.1 15220 -6849.8 -6849.8 0.00040002 0.00049527 0.00051431 77281 2024-05-10 15:24:06,509 INFO [main.py:798]
{rank 0/128} MD step = 480200 step time: 00:00:00.260077 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:24:23,793 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 138.95 8428.8 15230 -6800.7 -6800.7 0.00055241 0.00046669 0.00072385 77295 2024-05-10 15:24:57,668 INFO [main.py:798]
{rank 0/128} MD step = 480300 step time: 00:00:00.259992 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:25:15,679 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 140.95 8556.6 15449 -6892 -6892 0.00043812 0.00028573 0.00059051 77287 2024-05-10 15:25:46,395 INFO [main.py:798]
{rank 0/128} MD step = 480400 step time: 00:00:00.337184 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:26:00,542 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 140.84 8644.7 15436 -6791 -6791 0.00030478 0.00055241 0.00045717 77320 2024-05-10 15:26:34,639 INFO [main.py:798]
{rank 0/128} MD step = 480500 step time: 00:00:00.317094 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:26:51,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 138.1 8253.2 15135 -6882.2 -6882.2 0.00045717 0.0004024 0.00038097 77316 2024-05-10 15:27:24,837 INFO [main.py:798]
{rank 0/128} MD step = 480600 step time: 00:00:00.357199 Performance: 33.332 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:27:38,699 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 139.3 8392.7 15268 -6874.9 -6874.9 0.00030478 0.00024763 0.0007048 77374 2024-05-10 15:28:09,544 INFO [main.py:798]
{rank 0/128} MD step = 480700 step time: 00:00:00.287846 Performance: 33.333 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:28:22,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 140.29 8497.5 15376 -6879 -6879 0.00028573 0.00041907 0.00045717 77369 2024-05-10 15:28:57,683 INFO [main.py:798]
{rank 0/128} MD step = 480800 step time: 00:00:00.360344 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:29:17,275 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 141.28 8597.1 15484 -6887.3 -6887.3 0.00040002 0.00038097 0.00053336 77372 2024-05-10 15:29:48,788 INFO [main.py:798]
{rank 0/128} MD step = 480900 step time: 00:00:00.349406 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:30:02,181 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 141.24 8635.8 15480 -6843.8 -6843.8 0.00034288 0.00047622 0.00064766 77405 2024-05-10 15:30:35,656 INFO [main.py:798]
{rank 0/128} MD step = 481000 step time: 00:00:00.297321 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:30:50,692 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 141.11 8680.3 15466 -6785.9 -6785.9 0.00029525 0.00041907 0.00046669 77431 2024-05-10 15:31:21,297 INFO [main.py:798]
{rank 0/128} MD step = 481100 step time: 00:00:00.344665 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:31:38,972 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 141.89 8691.1 15552 -6860.7 -6860.7 0.00038097 0.00057146 0.00040002 77446 2024-05-10 15:32:10,977 INFO [main.py:798]
{rank 0/128} MD step = 481200 step time: 00:00:00.300862 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:32:21,667 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 141.27 8633.8 15484 -6849.8 -6849.8 0.00025716 0.00026668 0.00032383 77442 2024-05-10 15:32:57,584 INFO [main.py:798]
{rank 0/128} MD step = 481300 step time: 00:00:00.370268 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:33:12,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 140.37 8518.4 15384 -6865.9 -6865.9 0.00036193 0.00019049 0.00030478 77456 2024-05-10 15:33:42,699 INFO [main.py:798]
{rank 0/128} MD step = 481400 step time: 00:00:00.357987 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:34:17,340 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 141.28 8618.3 15485 -6866.4 -6866.4 0.00032383 0.00026668 0.00041907 77494 2024-05-10 15:34:51,229 INFO [main.py:798]
{rank 0/128} MD step = 481500 step time: 00:00:00.392368 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:35:05,465 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 137.83 8202.9 15107 -6903.7 -6903.7 0.00036193 0.00045717 0.00060956 77473 2024-05-10 15:35:38,678 INFO [main.py:798]
{rank 0/128} MD step = 481600 step time: 00:00:00.313879 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:35:51,640 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 138.93 8295.8 15227 -6930.9 -6930.9 0.00041907 0.00040955 0.00055241 77501 2024-05-10 15:36:26,822 INFO [main.py:798]
{rank 0/128} MD step = 481700 step time: 00:00:00.321468 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:36:58,632 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 141.5 8714.1 15509 -6794.7 -6794.7 0.00034288 0.00028097 0.00059051 77523 2024-05-10 15:37:25,405 INFO [main.py:798]
{rank 0/128} MD step = 481800 step time: 00:00:00.269378 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:37:54,750 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 138.55 8385.2 15185 -6799.8 -6799.8 0.00026668 0.00055241 0.00057146 77534 2024-05-10 15:38:28,072 INFO [main.py:798]
{rank 0/128} MD step = 481900 step time: 00:00:00.268194 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:38:42,388 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 137.92 8307.6 15116 -6808.5 -6808.5 0.00030478 0.00036193 0.00045717 77578 2024-05-10 15:39:17,928 INFO [main.py:798]
{rank 0/128} MD step = 482000 step time: 00:00:00.342614 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:39:35,743 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 140.94 8614.6 15448 -6833 -6833 0.00041907 0.00015239 0.00030478 77585 2024-05-10 15:40:07,235 INFO [main.py:798]
{rank 0/128} MD step = 482100 step time: 00:00:00.328159 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:40:22,964 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 140.16 8535.7 15362 -6826.5 -6826.5 0.00041907 0.00045717 0.00045717 77600 2024-05-10 15:40:54,917 INFO [main.py:798]
{rank 0/128} MD step = 482200 step time: 00:00:00.264740 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:41:16,389 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 140.02 8542 15346 -6803.9 -6803.9 0.00038097 0.00030478 0.00056194 77616 2024-05-10 15:41:50,776 INFO [main.py:798]
{rank 0/128} MD step = 482300 step time: 00:00:00.324351 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:42:13,710 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 141.36 8563.6 15493 -6929.6 -6929.6 0.00038097 0.00045717 0.00059051 77629 2024-05-10 15:42:44,833 INFO [main.py:798]
{rank 0/128} MD step = 482400 step time: 00:00:00.336897 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:43:01,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 140.52 8546.7 15401 -6854 -6854 0.00046669 0.00053336 0.00047622 77641 2024-05-10 15:43:30,468 INFO [main.py:798]
{rank 0/128} MD step = 482500 step time: 00:00:00.288972 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:43:46,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 140.82 8578.4 15434 -6855.8 -6855.8 0.00043812 0.00049527 0.00049527 77648 2024-05-10 15:44:14,011 INFO [main.py:798]
{rank 0/128} MD step = 482600 step time: 00:00:00.579266 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:44:39,047 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 139.69 8458.2 15310 -6851.8 -6851.8 0.00057146 0.00043812 0.00041907 77687 2024-05-10 15:45:17,009 INFO [main.py:798]
{rank 0/128} MD step = 482700 step time: 00:00:00.275668 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:45:36,537 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 139.96 8531.4 15340 -6808.1 -6808.1 0.00057146 0.00034288 0.00040002 77674 2024-05-10 15:46:10,449 INFO [main.py:798]
{rank 0/128} MD step = 482800 step time: 00:00:00.331429 Performance: 33.334 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:46:28,939 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 138.53 8390.7 15184 -6792.9 -6792.9 0.00053336 0.00040002 0.00041907 77693 2024-05-10 15:46:59,124 INFO [main.py:798]
{rank 0/128} MD step = 482900 step time: 00:00:00.300854 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:47:16,700 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 138.59 8378.9 15190 -6810.7 -6810.7 0.00038097 0.00049527 0.00045717 77717 2024-05-10 15:47:52,028 INFO [main.py:798]
{rank 0/128} MD step = 483000 step time: 00:00:00.309659 Performance: 33.335 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:48:06,349 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 140.85 8516.8 15437 -6920 -6920 0.00053336 0.00025716 0.00057146 77717 2024-05-10 15:48:37,356 INFO [main.py:798]
{rank 0/128} MD step = 483100 step time: 00:00:00.319027 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:48:52,951 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 140.35 8535.6 15383 -6847.4 -6847.4 0.00040002 0.00030478 0.00053336 77737 2024-05-10 15:49:24,400 INFO [main.py:798]
{rank 0/128} MD step = 483200 step time: 00:00:00.283740 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:49:38,539 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 140.01 8503.6 15345 -6841.8 -6841.8 0.00041907 0.00030478 0.00059051 77768 2024-05-10 15:50:10,124 INFO [main.py:798]
{rank 0/128} MD step = 483300 step time: 00:00:00.314692 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:50:27,869 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 140.35 8573.1 15383 -6809.9 -6809.9 0.00038097 0.00043812 0.00038097 77806 2024-05-10 15:50:59,078 INFO [main.py:798]
{rank 0/128} MD step = 483400 step time: 00:00:00.363680 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:51:17,112 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 138.79 8426.4 15211 -6784.6 -6784.6 0.00015239 0.00043812 0.00038097 77831 2024-05-10 15:51:54,229 INFO [main.py:798]
{rank 0/128} MD step = 483500 step time: 00:00:00.310750 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:52:08,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 138.14 8254.9 15140 -6885.6 -6885.6 0.00028573 0.00030478 0.00045717 77857 2024-05-10 15:52:42,570 INFO [main.py:798]
{rank 0/128} MD step = 483600 step time: 00:00:00.316358 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:52:56,876 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 141.46 8685.6 15504 -6818.7 -6818.7 0.00033335 0.00034288 0.00034288 77857 2024-05-10 15:53:31,151 INFO [main.py:798]
{rank 0/128} MD step = 483700 step time: 00:00:00.303431 Performance: 33.338 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:53:43,681 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 140.51 8607.5 15400 -6792.5 -6792.5 0.00041907 0.00034288 0.00064766 77881 2024-05-10 15:54:20,649 INFO [main.py:798]
{rank 0/128} MD step = 483800 step time: 00:00:00.366442 Performance: 33.338 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:54:34,493 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 141.05 8661.7 15459 -6797.6 -6797.6 0.0006048 0.00040002 0.00030478 77894 2024-05-10 15:55:04,392 INFO [main.py:798]
{rank 0/128} MD step = 483900 step time: 00:00:00.277036 Performance: 33.339 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:55:20,154 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 138.77 8345.5 15209 -6863.5 -6863.5 0.00041907 0.00038097 0.00064766 77919 2024-05-10 15:55:50,149 INFO [main.py:798]
{rank 0/128} MD step = 484000 step time: 00:00:00.280215 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:56:05,676 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 140.55 8598.5 15405 -6806.3 -6806.3 0.00047622 0.00013334 0.00068575 77948 2024-05-10 15:56:38,189 INFO [main.py:798]
{rank 0/128} MD step = 484100 step time: 00:00:00.305498 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:56:51,682 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 140.97 8610.6 15450 -6839.7 -6839.7 0.00045717 0.00045717 0.00064766 77951 2024-05-10 15:57:26,614 INFO [main.py:798]
{rank 0/128} MD step = 484200 step time: 00:00:00.387285 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:57:42,476 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 140.37 8493.9 15384 -6890.3 -6890.3 0.00023811 0.00053336 0.00049527 77940 2024-05-10 15:58:12,723 INFO [main.py:798]
{rank 0/128} MD step = 484300 step time: 00:00:00.301235 Performance: 33.342 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 15:58:28,025 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 140.72 8627.4 15423 -6795.9 -6795.9 0.00030478 0.00041907 0.00045717 77971 2024-05-10 15:59:01,754 INFO [main.py:798]
{rank 0/128} MD step = 484400 step time: 00:00:00.310172 Performance: 33.342 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 15:59:33,789 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 142.03 8679.1 15567 -6887.8 -6887.8 0.00022858 0.00034288 0.00076195 77973 2024-05-10 16:00:01,534 INFO [main.py:798]
{rank 0/128} MD step = 484500 step time: 00:00:00.321842 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 16:00:11,067 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 140.7 8584.8 15421 -6836.1 -6836.1 0.00053336 0.00055241 0.00034288 78022 2024-05-10 16:00:48,151 INFO [main.py:798]
{rank 0/128} MD step = 484600 step time: 00:00:00.358957 Performance: 33.342 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-10 16:01:04,915 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 139.7 8407.3 15311 -6903.9 -6903.9 0.00049527 0.00033335 0.00041907 78016 2024-05-10 16:01:35,891 INFO [main.py:798]
{rank 0/128} MD step = 484700 step time: 00:00:00.332185 Performance: 33.342 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:01:52,211 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 138.35 8404.4 15164 -6759.3 -6759.3 0.00041907 0.00015239 0.00053336 78059 2024-05-10 16:02:20,911 INFO [main.py:798]
{rank 0/128} MD step = 484800 step time: 00:00:00.299509 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:02:37,274 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 140.89 8575.8 15442 -6866.4 -6866.4 0.00040955 0.00041907 0.00028573 78058 2024-05-10 16:03:07,385 INFO [main.py:798]
{rank 0/128} MD step = 484900 step time: 00:00:00.292300 Performance: 33.344 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:03:19,720 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 140.15 8485.6 15360 -6874.6 -6874.6 0.00053336 0.00022858 0.00030478 78088 2024-05-10 16:03:53,090 INFO [main.py:798]
{rank 0/128} MD step = 485000 step time: 00:00:00.271426 Performance: 33.345 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:04:12,249 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 138.34 8291.5 15162 -6870.9 -6870.9 0.00032383 0.00049527 0.00054289 78101 2024-05-10 16:04:43,837 INFO [main.py:798]
{rank 0/128} MD step = 485100 step time: 00:00:00.281417 Performance: 33.345 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:05:04,480 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 139.92 8509.9 15335 -6825.1 -6825.1 0.00038097 0.00033335 0.00055241 78115 2024-05-10 16:05:36,449 INFO [main.py:798]
{rank 0/128} MD step = 485200 step time: 00:00:00.305206 Performance: 33.345 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:05:49,600 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 138.99 8314 15233 -6919.4 -6919.4 0.00040002 0.00030478 0.0003524 78137 2024-05-10 16:06:22,916 INFO [main.py:798]
{rank 0/128} MD step = 485300 step time: 00:00:00.355389 Performance: 33.345 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:06:37,614 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 138.83 8353.4 15216 -6863.1 -6863.1 0.00040002 0.00019049 0.00041907 78146 2024-05-10 16:07:09,440 INFO [main.py:798]
{rank 0/128} MD step = 485400 step time: 00:00:00.329950 Performance: 33.346 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:07:24,913 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 140.47 8645.3 15396 -6750.9 -6750.9 0.00025716 0.00038097 0.00050479 78169 2024-05-10 16:07:55,955 INFO [main.py:798]
{rank 0/128} MD step = 485500 step time: 00:00:00.299961 Performance: 33.347 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:08:05,870 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 139.29 8400.1 15267 -6866.5 -6866.5 0.00022858 0.00030478 0.00049527 78189 2024-05-10 16:08:41,734 INFO [main.py:798]
{rank 0/128} MD step = 485600 step time: 00:00:00.284895 Performance: 33.348 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:09:05,436 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 139.87 8496 15330 -6834 -6834 0.0003143 0.00045717 0.00064766 78190 2024-05-10 16:09:41,096 INFO [main.py:798]
{rank 0/128} MD step = 485700 step time: 00:00:00.301786 Performance: 33.347 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:09:57,444 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 139.31 8406.4 15269 -6862.5 -6862.5 0.00045717 0.00047622 0.00056194 78200 2024-05-10 16:10:27,507 INFO [main.py:798]
{rank 0/128} MD step = 485800 step time: 00:00:00.363895 Performance: 33.347 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:10:45,376 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 139.26 8436.9 15263 -6825.9 -6825.9 0.00036193 0.00030478 0.00041907 78231 2024-05-10 16:11:14,182 INFO [main.py:798]
{rank 0/128} MD step = 485900 step time: 00:00:00.356474 Performance: 33.348 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:11:29,260 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 139 8394.3 15234 -6839.7 -6839.7 0.00034288 0.00036669 0.00053336 78256 2024-05-10 16:11:58,768 INFO [main.py:798]
{rank 0/128} MD step = 486000 step time: 00:00:00.324209 Performance: 33.349 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:12:17,086 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 139.99 8542.7 15343 -6800.6 -6800.6 0.00026668 0.00038097 0.00038097 78260 2024-05-10 16:12:45,589 INFO [main.py:798]
{rank 0/128} MD step = 486100 step time: 00:00:00.254156 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:13:01,297 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 137.73 8255.7 15096 -6839.9 -6839.9 0.0004286 0.00030478 0.00037145 78259 2024-05-10 16:13:31,520 INFO [main.py:798]
{rank 0/128} MD step = 486200 step time: 00:00:00.258047 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:13:53,423 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 139.1 8407.3 15246 -6838.5 -6838.5 0.00022858 0.00047622 0.00048574 78284 2024-05-10 16:14:22,363 INFO [main.py:798]
{rank 0/128} MD step = 486300 step time: 00:00:00.278426 Performance: 33.351 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:14:38,738 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 141.76 8633.3 15537 -6903.6 -6903.6 0.00038097 0.00041907 0.00047622 78294 2024-05-10 16:15:09,203 INFO [main.py:798]
{rank 0/128} MD step = 486400 step time: 00:00:00.255643 Performance: 33.351 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:15:23,033 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 140.62 8587 15412 -6824.6 -6824.6 0.00045717 0.00040955 0.00034288 78309 2024-05-10 16:15:55,256 INFO [main.py:798]
{rank 0/128} MD step = 486500 step time: 00:00:00.264465 Performance: 33.352 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:16:07,520 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 140.1 8515.7 15355 -6838.9 -6838.9 0.00040002 0.00041907 0.00048574 78339 2024-05-10 16:16:37,639 INFO [main.py:798]
{rank 0/128} MD step = 486600 step time: 00:00:00.298763 Performance: 33.353 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:16:52,339 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 139.27 8351.6 15265 -6913.1 -6913.1 0.00040002 0.00040002 0.00065242 78348 2024-05-10 16:17:24,034 INFO [main.py:798]
{rank 0/128} MD step = 486700 step time: 00:00:00.253241 Performance: 33.354 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:17:37,725 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 142.38 8751.6 15605 -6853.7 -6853.7 0.00051431 0.00045717 0.00026668 78366 2024-05-10 16:18:08,787 INFO [main.py:798]
{rank 0/128} MD step = 486800 step time: 00:00:00.281491 Performance: 33.355 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:18:22,034 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 137.78 8248.2 15101 -6853.1 -6853.1 0.00038097 0.00011429 0.00053336 78407 2024-05-10 16:18:54,386 INFO [main.py:798]
{rank 0/128} MD step = 486900 step time: 00:00:00.314814 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:19:13,554 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 141.03 8627.4 15457 -6829.9 -6829.9 0.00034288 0.00045717 0.00038097 78428 2024-05-10 16:19:44,549 INFO [main.py:798]
{rank 0/128} MD step = 487000 step time: 00:00:00.304068 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-10 16:19:58,927 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 139.22 8456 15259 -6803 -6803 0.00038097 0.00057146 0.00049527 78433 2024-05-10 16:20:29,856 INFO [main.py:798]
{rank 0/128} MD step = 487100 step time: 00:00:00.308705 Performance: 33.357 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-10 16:20:46,399 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 139.27 8404.2 15264 -6859.5 -6859.5 0.00030478 0.00045717 0.00026668 78454 2024-05-10 16:21:15,971 INFO [main.py:798]
{rank 0/128} MD step = 487200 step time: 00:00:00.284431 Performance: 33.358 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-10 16:21:25,198 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 139.35 8480.8 15273 -6792.6 -6792.6 0.00040002 0.00045717 0.00060956 78491 2024-05-10 16:21:58,883 INFO [main.py:798]
{rank 0/128} MD step = 487300 step time: 00:00:00.348208 Performance: 33.359 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-10 16:22:11,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 138.45 8353.7 15174 -6820.8 -6820.8 0.00026668 0.00053336 0.00045717 78462 2024-05-10 16:22:40,974 INFO [main.py:798]
{rank 0/128} MD step = 487400 step time: 00:00:00.343765 Performance: 33.360 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:22:55,309 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 138.84 8354 15217 -6863 -6863 0.00032383 0.00043812 0.00045717 78477 2024-05-10 16:23:22,828 INFO [main.py:798]
{rank 0/128} MD step = 487500 step time: 00:00:00.285595 Performance: 33.361 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:23:35,080 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 141.79 8730.9 15540 -6809.2 -6809.2 0.00038097 0.00028573 0.00053336 78517 2024-05-10 16:24:04,771 INFO [main.py:798]
{rank 0/128} MD step = 487600 step time: 00:00:00.482025 Performance: 33.363 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:24:20,562 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 141.67 8612.4 15527 -6915 -6915 0.00032383 0.00027621 0.00051431 78490 2024-05-10 16:24:50,693 INFO [main.py:798]
{rank 0/128} MD step = 487700 step time: 00:00:00.254645 Performance: 33.363 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:25:08,852 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 140.99 8626.6 15453 -6826.5 -6826.5 0.00019049 0.00015239 0.00053336 78547 2024-05-10 16:25:40,289 INFO [main.py:798]
{rank 0/128} MD step = 487800 step time: 00:00:00.258401 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:25:55,886 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 139.55 8520.2 15295 -6775.2 -6775.2 0.00047622 0.00053336 0.00048574 78566 2024-05-10 16:26:28,662 INFO [main.py:798]
{rank 0/128} MD step = 487900 step time: 00:00:00.292139 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:26:49,900 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 140.1 8462.2 15355 -6892.4 -6892.4 0.00049527 0.00041907 0.00045717 78577 2024-05-10 16:27:24,781 INFO [main.py:798]
{rank 0/128} MD step = 488000 step time: 00:00:00.275970 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:27:38,544 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 138.77 8379.3 15210 -6830.2 -6830.2 0.00047622 0.00038097 0.00068575 78600 2024-05-10 16:28:06,355 INFO [main.py:798]
{rank 0/128} MD step = 488100 step time: 00:00:00.264803 Performance: 33.365 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:28:18,616 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 140.28 8570.6 15375 -6804.3 -6804.3 0.00053336 0.00049527 0.00051431 78651 2024-05-10 16:28:50,844 INFO [main.py:798]
{rank 0/128} MD step = 488200 step time: 00:00:00.274117 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:29:04,264 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 141.4 8589.5 15497 -6908 -6908 0.00049527 0.00041907 0.00053336 78653 2024-05-10 16:29:36,628 INFO [main.py:798]
{rank 0/128} MD step = 488300 step time: 00:00:00.295378 Performance: 33.367 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:29:56,065 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 140.05 8491.3 15349 -6858 -6858 0.00045717 0.00041907 0.00054289 78668 2024-05-10 16:30:25,302 INFO [main.py:798]
{rank 0/128} MD step = 488400 step time: 00:00:00.353454 Performance: 33.367 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:30:39,296 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 139.9 8426.5 15334 -6907.2 -6907.2 0.00038097 0.00038097 0.00064766 78693 2024-05-10 16:31:07,636 INFO [main.py:798]
{rank 0/128} MD step = 488500 step time: 00:00:00.254750 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:31:25,196 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 138.88 8430.4 15221 -6790.6 -6790.6 0.00030478 0.00041907 0.00060956 78701 2024-05-10 16:31:55,687 INFO [main.py:798]
{rank 0/128} MD step = 488600 step time: 00:00:00.255262 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:32:19,907 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 141.22 8551.1 15478 -6926.5 -6926.5 0.00032383 0.00033335 0.00060956 78711 2024-05-10 16:32:49,037 INFO [main.py:798]
{rank 0/128} MD step = 488700 step time: 00:00:00.254215 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:33:04,881 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 140.19 8415.9 15365 -6949.1 -6949.1 0.00038097 0.00045717 0.00045717 78725 2024-05-10 16:33:35,755 INFO [main.py:798]
{rank 0/128} MD step = 488800 step time: 00:00:00.257094 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:33:47,613 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 139.22 8402.9 15259 -6855.9 -6855.9 0.00034288 0.0004286 0.00053336 78759 2024-05-10 16:34:15,756 INFO [main.py:798]
{rank 0/128} MD step = 488900 step time: 00:00:00.317181 Performance: 33.371 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:34:29,812 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 139.84 8523.7 15327 -6803.5 -6803.5 0.00038097 0.00032383 0.00045717 78778 2024-05-10 16:35:00,765 INFO [main.py:798]
{rank 0/128} MD step = 489000 step time: 00:00:00.258324 Performance: 33.372 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:35:17,158 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 139.89 8499.9 15332 -6832.2 -6832.2 0.00038097 0.00022858 0.00049527 78775 2024-05-10 16:35:47,668 INFO [main.py:798]
{rank 0/128} MD step = 489100 step time: 00:00:00.262127 Performance: 33.372 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:36:01,042 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 138.98 8355.7 15232 -6876.2 -6876.2 0.00030478 0.00045717 0.00049527 78816 2024-05-10 16:36:31,586 INFO [main.py:798]
{rank 0/128} MD step = 489200 step time: 00:00:00.320121 Performance: 33.373 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:36:53,229 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 138.85 8431.4 15218 -6786.6 -6786.6 0.00041907 0.00019049 0.00068575 78809 2024-05-10 16:37:24,677 INFO [main.py:798]
{rank 0/128} MD step = 489300 step time: 00:00:00.306112 Performance: 33.373 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:37:38,552 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 139.34 8443.5 15272 -6828.6 -6828.6 0.00020954 0.00045717 0.00057146 78843 2024-05-10 16:38:08,931 INFO [main.py:798]
{rank 0/128} MD step = 489400 step time: 00:00:00.293803 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:38:27,048 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 139.13 8479 15249 -6770.3 -6770.3 0.00022858 0.00019049 0.00057146 78871 2024-05-10 16:38:59,000 INFO [main.py:798]
{rank 0/128} MD step = 489500 step time: 00:00:00.255435 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:39:14,014 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 139.17 8414 15253 -6839.1 -6839.1 0.00049527 0.00028573 0.00045717 78880 2024-05-10 16:39:45,514 INFO [main.py:798]
{rank 0/128} MD step = 489600 step time: 00:00:00.318233 Performance: 33.375 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-10 16:39:54,473 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 139.29 8522.3 15266 -6744 -6744 0.00015239 0.00050479 0.00041907 78908 2024-05-10 16:40:24,346 INFO [main.py:798]
{rank 0/128} MD step = 489700 step time: 00:00:00.278545 Performance: 33.377 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:40:36,694 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 140.19 8520.9 15366 -6844.7 -6844.7 0.00033811 0.00024763 0.00057146 78944 2024-05-10 16:41:08,579 INFO [main.py:798]
{rank 0/128} MD step = 489800 step time: 00:00:00.304707 Performance: 33.378 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:41:21,207 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 140.52 8556.6 15401 -6844.6 -6844.6 0.00053336 0.00057146 0.00056194 78938 2024-05-10 16:41:52,357 INFO [main.py:798]
{rank 0/128} MD step = 489900 step time: 00:00:00.338840 Performance: 33.379 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:42:05,574 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 140.49 8527.6 15398 -6870.6 -6870.6 0.00026668 0.00045717 0.00051431 78935 2024-05-10 16:42:35,765 INFO [main.py:798]
{rank 0/128} MD step = 490000 step time: 00:00:00.364536 Performance: 33.380 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:42:51,213 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 139.47 8393.1 15286 -6893.2 -6893.2 0.00051431 0.00045717 0.00045717 78976 2024-05-10 16:43:23,055 INFO [main.py:798]
{rank 0/128} MD step = 490100 step time: 00:00:00.299707 Performance: 33.381 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:43:43,715 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 140.35 8518.9 15383 -6864 -6864 0.00034288 0.00022858 0.00041907 78985 2024-05-10 16:44:11,238 INFO [main.py:798]
{rank 0/128} MD step = 490200 step time: 00:00:00.296298 Performance: 33.381 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:44:24,674 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 141.46 8710.3 15504 -6793.9 -6793.9 0.00034288 0.00030478 0.00060003 79002 2024-05-10 16:44:54,877 INFO [main.py:798]
{rank 0/128} MD step = 490300 step time: 00:00:00.287914 Performance: 33.382 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:45:10,888 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 142.64 8775.1 15633 -6858 -6858 0.00045717 5.7146e-05 0.00045717 79004 2024-05-10 16:45:41,735 INFO [main.py:798]
{rank 0/128} MD step = 490400 step time: 00:00:00.274796 Performance: 33.383 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:45:52,981 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 141.42 8696.1 15500 -6803.5 -6803.5 0.00029525 0.00022858 0.00045717 79050 2024-05-10 16:46:20,317 INFO [main.py:798]
{rank 0/128} MD step = 490500 step time: 00:00:00.265471 Performance: 33.385 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:46:33,099 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 139.82 8491.7 15325 -6833.2 -6833.2 0.00032383 0.00038097 0.00050479 79054 2024-05-10 16:47:08,346 INFO [main.py:798]
{rank 0/128} MD step = 490600 step time: 00:00:00.364882 Performance: 33.385 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:47:18,650 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 141.38 8597.6 15495 -6897.6 -6897.6 0.00030478 0.00022858 0.00041907 79059 2024-05-10 16:47:49,417 INFO [main.py:798]
{rank 0/128} MD step = 490700 step time: 00:00:00.323503 Performance: 33.386 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:48:00,304 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 139.13 8365.9 15249 -6883.4 -6883.4 0.00034288 0.00045717 0.00053336 79098 2024-05-10 16:48:33,773 INFO [main.py:798]
{rank 0/128} MD step = 490800 step time: 00:00:00.314505 Performance: 33.387 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:48:46,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 140.14 8500.3 15359 -6858.9 -6858.9 0.00014287 -3.8097e-05 0.00041907 79088 2024-05-10 16:49:15,374 INFO [main.py:798]
{rank 0/128} MD step = 490900 step time: 00:00:00.316657 Performance: 33.389 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:49:33,265 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 139.97 8493.1 15341 -6848.2 -6848.2 0.00036193 0.00030478 0.00040002 79111 2024-05-10 16:50:00,403 INFO [main.py:798]
{rank 0/128} MD step = 491000 step time: 00:00:00.255184 Performance: 33.390 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:50:11,818 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 141.33 8603.1 15490 -6887.3 -6887.3 0.00022858 0.00026668 0.00038097 79133 2024-05-10 16:50:47,116 INFO [main.py:798]
{rank 0/128} MD step = 491100 step time: 00:00:00.339878 Performance: 33.390 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:51:01,263 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 142.9 8782.7 15662 -6879.7 -6879.7 0.00043812 0.00033811 0.00047622 79159 2024-05-10 16:51:32,475 INFO [main.py:798]
{rank 0/128} MD step = 491200 step time: 00:00:00.273811 Performance: 33.391 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:51:48,416 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 140.37 8513.3 15384 -6871.2 -6871.2 0.00053336 0.00034288 0.00032383 79154 2024-05-10 16:52:17,688 INFO [main.py:798]
{rank 0/128} MD step = 491300 step time: 00:00:00.274866 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:52:34,421 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 140.79 8606.6 15431 -6824.6 -6824.6 0.00022858 0.00022858 0.00019049 79182 2024-05-10 16:53:06,855 INFO [main.py:798]
{rank 0/128} MD step = 491400 step time: 00:00:00.257333 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:53:20,241 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 139.61 8350 15301 -6951 -6951 0.00034288 0.00036193 0.00047622 79206 2024-05-10 16:53:52,948 INFO [main.py:798]
{rank 0/128} MD step = 491500 step time: 00:00:00.310060 Performance: 33.393 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-10 16:54:05,820 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 141.97 8715.2 15561 -6845.3 -6845.3 0.00045717 0.00053336 0.00038097 79215 2024-05-10 16:54:35,954 INFO [main.py:798]
{rank 0/128} MD step = 491600 step time: 00:00:00.324179 Performance: 33.394 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:54:49,466 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 140.31 8583.4 15378 -6794.8 -6794.8 0.00028573 0.00030478 0.00053336 79219 2024-05-10 16:55:19,820 INFO [main.py:798]
{rank 0/128} MD step = 491700 step time: 00:00:00.322245 Performance: 33.395 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:55:31,723 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 139.93 8508.1 15337 -6828.5 -6828.5 0.00045717 0.0003524 0.00046669 79259 2024-05-10 16:56:01,465 INFO [main.py:798]
{rank 0/128} MD step = 491800 step time: 00:00:00.335285 Performance: 33.397 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:56:11,880 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 140.8 8568.1 15432 -6863.7 -6863.7 0.00026668 0.00051431 0.00040002 79278 2024-05-10 16:56:45,319 INFO [main.py:798]
{rank 0/128} MD step = 491900 step time: 00:00:00.343705 Performance: 33.398 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:57:02,519 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 141.44 8731.6 15502 -6770.4 -6770.4 0.00038097 0.00045717 0.00060003 79271 2024-05-10 16:57:30,216 INFO [main.py:798]
{rank 0/128} MD step = 492000 step time: 00:00:00.283009 Performance: 33.398 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:57:41,000 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 140.98 8623.2 15451 -6827.9 -6827.9 0.00038097 0.00043812 0.00037145 79280 2024-05-10 16:58:09,296 INFO [main.py:798]
{rank 0/128} MD step = 492100 step time: 00:00:00.338339 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:58:23,185 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 140.24 8518 15370 -6852.3 -6852.3 0.00059051 0.00033335 0.00053336 79313 2024-05-10 16:58:52,546 INFO [main.py:798]
{rank 0/128} MD step = 492200 step time: 00:00:00.300722 Performance: 33.401 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:59:06,906 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 141.23 8649.9 15479 -6829.1 -6829.1 0.00028573 0.00040002 0.00049527 79308 2024-05-10 16:59:37,440 INFO [main.py:798]
{rank 0/128} MD step = 492300 step time: 00:00:00.263064 Performance: 33.402 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 16:59:50,380 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 143.43 8869.7 15720 -6850.4 -6850.4 0.00045717 0.00038097 0.0005667 79305 2024-05-10 17:00:23,370 INFO [main.py:798]
{rank 0/128} MD step = 492400 step time: 00:00:00.291094 Performance: 33.403 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-10 17:00:36,058 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 140.14 8520.1 15360 -6839.7 -6839.7 0.00049527 0.00041907 0.00057146 79336 2024-05-10 17:01:09,829 INFO [main.py:798]
{rank 0/128} MD step = 492500 step time: 00:00:00.339320 Performance: 33.404 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:01:25,936 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 139.22 8399.3 15258 -6859 -6859 0.00047146 0.00040002 0.00020954 79376 2024-05-10 17:01:56,485 INFO [main.py:798]
{rank 0/128} MD step = 492600 step time: 00:00:00.327222 Performance: 33.404 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:02:08,800 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 139.49 8413.2 15288 -6874.9 -6874.9 0.00038097 0.0004905 0.00036193 79365 2024-05-10 17:02:42,108 INFO [main.py:798]
{rank 0/128} MD step = 492700 step time: 00:00:00.317397 Performance: 33.405 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:02:56,950 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 140.4 8606.2 15388 -6781.7 -6781.7 0.00030478 0.00041907 0.00047622 79390 2024-05-10 17:03:23,313 INFO [main.py:798]
{rank 0/128} MD step = 492800 step time: 00:00:00.255586 Performance: 33.406 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:03:34,179 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 140.36 8528.5 15384 -6855.5 -6855.5 0.00047622 0.00043812 0.00043812 79398 2024-05-10 17:04:09,955 INFO [main.py:798]
{rank 0/128} MD step = 492900 step time: 00:00:00.304527 Performance: 33.407 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:04:24,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 139.82 8509.1 15325 -6815.6 -6815.6 0.00041907 0.00030478 0.00064766 79403 2024-05-10 17:04:52,203 INFO [main.py:798]
{rank 0/128} MD step = 493000 step time: 00:00:00.302703 Performance: 33.408 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:05:06,105 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 141.58 8557.4 15518 -6960.2 -6960.2 0.00028573 0.00020954 0.00028573 79425 2024-05-10 17:05:35,396 INFO [main.py:798]
{rank 0/128} MD step = 493100 step time: 00:00:00.278681 Performance: 33.409 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:05:48,527 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 139.9 8444.6 15333 -6888.3 -6888.3 0.00038097 0.00026668 0.00040002 79460 2024-05-10 17:06:20,484 INFO [main.py:798]
{rank 0/128} MD step = 493200 step time: 00:00:00.271051 Performance: 33.410 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-10 17:06:34,135 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 139.31 8418.2 15269 -6850.3 -6850.3 0.00048574 0.00038097 0.00051431 79474 2024-05-10 17:07:06,343 INFO [main.py:798]
{rank 0/128} MD step = 493300 step time: 00:00:00.261389 Performance: 33.411 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:07:20,144 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 140.9 8631.7 15442 -6810.7 -6810.7 0.00053336 0.00026668 0.00062861 79481 2024-05-10 17:07:51,830 INFO [main.py:798]
{rank 0/128} MD step = 493400 step time: 00:00:00.300438 Performance: 33.412 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:08:06,457 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 138.4 8433.5 15168 -6734.9 -6734.9 0.00015239 0.00053336 0.00057146 79498 2024-05-10 17:08:37,525 INFO [main.py:798]
{rank 0/128} MD step = 493500 step time: 00:00:00.299782 Performance: 33.413 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:08:49,310 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 140.82 8573.1 15434 -6860.5 -6860.5 0.00038097 0.00030478 0.00047622 79499 2024-05-10 17:09:17,014 INFO [main.py:798]
{rank 0/128} MD step = 493600 step time: 00:00:00.275697 Performance: 33.414 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:09:31,117 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 139.82 8533.2 15324 -6790.9 -6790.9 0.00059051 0.00022858 0.00043812 79551 2024-05-10 17:10:02,201 INFO [main.py:798]
{rank 0/128} MD step = 493700 step time: 00:00:00.318092 Performance: 33.415 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:10:16,354 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 142.15 8713.1 15580 -6867.1 -6867.1 0.00038097 0.0003905 0.00049527 79547 2024-05-10 17:10:45,357 INFO [main.py:798]
{rank 0/128} MD step = 493800 step time: 00:00:00.320403 Performance: 33.416 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:10:57,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 138.63 8329.1 15194 -6865.3 -6865.3 0.00038097 0.00034288 0.00049527 79553 2024-05-10 17:11:28,555 INFO [main.py:798]
{rank 0/128} MD step = 493900 step time: 00:00:00.294634 Performance: 33.417 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:11:38,522 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 138.85 8396.3 15218 -6821.9 -6821.9 0.00036193 0.00030478 0.00043812 79552 2024-05-10 17:12:12,872 INFO [main.py:798]
{rank 0/128} MD step = 494000 step time: 00:00:00.272334 Performance: 33.418 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:12:26,250 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 139.7 8449.2 15312 -6862.3 -6862.3 0.00041907 0.00036193 0.0007048 79577 2024-05-10 17:12:59,815 INFO [main.py:798]
{rank 0/128} MD step = 494100 step time: 00:00:00.347661 Performance: 33.419 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:13:14,201 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 138.74 8386.5 15206 -6819.3 -6819.3 0.00044764 0.00041907 0.00063337 79587 2024-05-10 17:13:45,548 INFO [main.py:798]
{rank 0/128} MD step = 494200 step time: 00:00:00.375437 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:13:57,424 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 139.87 8527 15330 -6802.6 -6802.6 0.00023811 0.00024763 0.0002524 79621 2024-05-10 17:14:31,830 INFO [main.py:798]
{rank 0/128} MD step = 494300 step time: 00:00:00.320799 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:14:44,597 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 139.99 8514.9 15343 -6828.1 -6828.1 0.00024763 0.00041907 0.00038097 79639 2024-05-10 17:15:10,651 INFO [main.py:798]
{rank 0/128} MD step = 494400 step time: 00:00:00.286511 Performance: 33.422 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:15:23,471 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 139.64 8520.4 15305 -6784.1 -6784.1 0.00049527 0.00049527 0.00041907 79661 2024-05-10 17:15:54,336 INFO [main.py:798]
{rank 0/128} MD step = 494500 step time: 00:00:00.334962 Performance: 33.423 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:16:04,931 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 141.97 8806.9 15560 -6753.5 -6753.5 0.00056194 0.00023335 0.00041907 79670 2024-05-10 17:16:36,196 INFO [main.py:798]
{rank 0/128} MD step = 494600 step time: 00:00:00.329524 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:17:00,834 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 140.16 8548.3 15362 -6813.6 -6813.6 0.00034288 0.00043812 0.00030478 79666 2024-05-10 17:17:31,260 INFO [main.py:798]
{rank 0/128} MD step = 494700 step time: 00:00:00.319212 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:17:45,432 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 141.37 8625.7 15495 -6868.9 -6868.9 0.00045717 0.00028573 0.00047622 79690 2024-05-10 17:18:15,347 INFO [main.py:798]
{rank 0/128} MD step = 494800 step time: 00:00:00.374764 Performance: 33.425 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:18:31,334 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 141.54 8716 15513 -6797.5 -6797.5 0.00036193 0.00057146 0.00045717 79733 2024-05-10 17:18:58,273 INFO [main.py:798]
{rank 0/128} MD step = 494900 step time: 00:00:00.253598 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:19:20,347 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 138.5 8334.1 15180 -6845.7 -6845.7 0.00022858 0.00026668 0.00046193 79726 2024-05-10 17:19:49,711 INFO [main.py:798]
{rank 0/128} MD step = 495000 step time: 00:00:00.297604 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:20:08,571 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 138.51 8373.9 15181 -6806.9 -6806.9 0.00038097 0.00051431 0.00053336 79781 2024-05-10 17:20:39,143 INFO [main.py:798]
{rank 0/128} MD step = 495100 step time: 00:00:00.306403 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:20:51,903 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 140.2 8599.6 15366 -6766.1 -6766.1 0.00041907 0.00047622 0.00048574 79784 2024-05-10 17:21:24,130 INFO [main.py:798]
{rank 0/128} MD step = 495200 step time: 00:00:00.302813 Performance: 33.427 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-10 17:21:35,143 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 141.35 8636 15493 -6856.6 -6856.6 0.00026668 0.00053336 0.00034288 79796 2024-05-10 17:22:02,972 INFO [main.py:798]
{rank 0/128} MD step = 495300 step time: 00:00:00.282244 Performance: 33.429 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:22:15,545 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 138.44 8352.9 15173 -6820.4 -6820.4 0.00030478 7.6195e-05 0.00052384 79808 2024-05-10 17:22:46,710 INFO [main.py:798]
{rank 0/128} MD step = 495400 step time: 00:00:00.308262 Performance: 33.430 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:23:01,163 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 140.36 8578.2 15383 -6805.1 -6805.1 0.00041907 0.00045717 0.00045717 79826 2024-05-10 17:23:31,579 INFO [main.py:798]
{rank 0/128} MD step = 495500 step time: 00:00:00.316925 Performance: 33.431 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:23:48,282 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 140.72 8609.3 15423 -6814.1 -6814.1 0.00038097 0.00055241 0.00041907 79845 2024-05-10 17:24:19,544 INFO [main.py:798]
{rank 0/128} MD step = 495600 step time: 00:00:00.328394 Performance: 33.431 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:24:32,872 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 139.17 8464 15253 -6789 -6789 0.0003905 0.00034288 0.00048574 79857 2024-05-10 17:25:03,642 INFO [main.py:798]
{rank 0/128} MD step = 495700 step time: 00:00:00.327589 Performance: 33.432 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:25:12,761 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 139.23 8357.7 15260 -6902.1 -6902.1 9.5243e-05 0.00024763 0.00049527 79855 2024-05-10 17:25:44,806 INFO [main.py:798]
{rank 0/128} MD step = 495800 step time: 00:00:00.320813 Performance: 33.434 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:25:57,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 140.5 8467.6 15399 -6931.3 -6931.3 7.6195e-05 0.00036193 0.00030478 79882 2024-05-10 17:26:26,528 INFO [main.py:798]
{rank 0/128} MD step = 495900 step time: 00:00:00.296194 Performance: 33.435 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:26:39,075 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 140.83 8586.8 15435 -6848.1 -6848.1 0.00044764 0.00019049 0.00041907 79906 2024-05-10 17:27:09,313 INFO [main.py:798]
{rank 0/128} MD step = 496000 step time: 00:00:00.284843 Performance: 33.436 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:27:21,051 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 140.13 8492 15358 -6866.3 -6866.3 0.00038097 0.00043812 0.00043812 79906 2024-05-10 17:27:53,143 INFO [main.py:798]
{rank 0/128} MD step = 496100 step time: 00:00:00.321724 Performance: 33.437 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:28:07,588 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 139.1 8386 15245 -6859.3 -6859.3 0.00055241 0.00030478 0.00050479 79931 2024-05-10 17:28:38,888 INFO [main.py:798]
{rank 0/128} MD step = 496200 step time: 00:00:00.339272 Performance: 33.438 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:28:52,038 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 140.66 8606.6 15417 -6810.4 -6810.4 0.00022858 0.00026668 0.00060956 79941 2024-05-10 17:29:19,100 INFO [main.py:798]
{rank 0/128} MD step = 496300 step time: 00:00:00.256925 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:29:35,224 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 139.25 8453.7 15262 -6808.1 -6808.1 0.00022858 0.00049527 0.00047622 79983 2024-05-10 17:30:05,833 INFO [main.py:798]
{rank 0/128} MD step = 496400 step time: 00:00:00.313468 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:30:22,450 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 138.31 8225.8 15159 -6933.5 -6933.5 0.00040002 0.00030478 0.00059051 79984 2024-05-10 17:30:53,210 INFO [main.py:798]
{rank 0/128} MD step = 496500 step time: 00:00:00.302924 Performance: 33.441 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:31:05,089 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 141.39 8614.3 15497 -6882.2 -6882.2 0.00038097 0.00026668 0.00047622 79966 2024-05-10 17:31:38,185 INFO [main.py:798]
{rank 0/128} MD step = 496600 step time: 00:00:00.298252 Performance: 33.442 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:31:50,794 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 143.49 8828.1 15727 -6898.7 -6898.7 0.00032383 0.00030478 0.00051431 80009 2024-05-10 17:32:21,745 INFO [main.py:798]
{rank 0/128} MD step = 496700 step time: 00:00:00.327385 Performance: 33.443 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:32:37,254 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 141.95 8642.3 15558 -6916.1 -6916.1 0.00038097 0.00041907 0.00047146 80014 2024-05-10 17:33:09,072 INFO [main.py:798]
{rank 0/128} MD step = 496800 step time: 00:00:00.304354 Performance: 33.443 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:33:23,239 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 140.39 8543.5 15387 -6843.8 -6843.8 0.00041907 0.00049527 0.00049527 80025 2024-05-10 17:33:57,704 INFO [main.py:798]
{rank 0/128} MD step = 496900 step time: 00:00:00.324492 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:34:11,121 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 138.51 8359.9 15181 -6821.3 -6821.3 0.00048574 0.00038097 0.00051431 80065 2024-05-10 17:34:40,790 INFO [main.py:798]
{rank 0/128} MD step = 497000 step time: 00:00:00.295364 Performance: 33.445 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-10 17:34:54,003 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 140.52 8617.9 15401 -6783.2 -6783.2 0.0003905 0.00030478 0.00053336 80065 2024-05-10 17:35:22,467 INFO [main.py:798]
{rank 0/128} MD step = 497100 step time: 00:00:00.296471 Performance: 33.446 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:35:38,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 141.13 8647.9 15468 -6820 -6820 0.00056194 0.0005667 0.00049527 80092 2024-05-10 17:36:09,294 INFO [main.py:798]
{rank 0/128} MD step = 497200 step time: 00:00:00.312736 Performance: 33.447 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:36:25,385 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 141.44 8694 15502 -6807.9 -6807.9 0.00026668 0.00030478 0.00055241 80116 2024-05-10 17:36:56,189 INFO [main.py:798]
{rank 0/128} MD step = 497300 step time: 00:00:00.290809 Performance: 33.447 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:37:15,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 138.69 8416.9 15201 -6784 -6784 0.00015239 0.00041907 0.00040002 80127 2024-05-10 17:37:47,064 INFO [main.py:798]
{rank 0/128} MD step = 497400 step time: 00:00:00.278495 Performance: 33.447 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:38:00,697 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 140.2 8510.7 15366 -6855.8 -6855.8 0.00049527 0.00022858 0.00045717 80102 2024-05-10 17:38:32,247 INFO [main.py:798]
{rank 0/128} MD step = 497500 step time: 00:00:00.323895 Performance: 33.448 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:38:48,586 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 141.01 8527.9 15454 -6926.4 -6926.4 0.00049527 0.00015239 0.00056194 80135 2024-05-10 17:39:16,825 INFO [main.py:798]
{rank 0/128} MD step = 497600 step time: 00:00:00.265121 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-10 17:39:34,209 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 141.13 8597 15468 -6871.4 -6871.4 0.00054765 0.00030478 0.00043812 80165 2024-05-10 17:40:04,596 INFO [main.py:798]
{rank 0/128} MD step = 497700 step time: 00:00:00.303922 Performance: 33.450 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:40:17,897 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 141.52 8701.2 15511 -6809.5 -6809.5 0.00047622 0.00038097 0.00041907 80193 2024-05-10 17:40:46,964 INFO [main.py:798]
{rank 0/128} MD step = 497800 step time: 00:00:00.277765 Performance: 33.451 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:40:58,953 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 139.03 8390.5 15238 -6847.7 -6847.7 0.00030478 0.00032383 0.00041907 80195 2024-05-10 17:41:29,311 INFO [main.py:798]
{rank 0/128} MD step = 497900 step time: 00:00:00.293819 Performance: 33.452 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:41:44,467 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 139.19 8446.6 15256 -6809.3 -6809.3 0.00040002 0.00053336 0.0003524 80232 2024-05-10 17:42:13,500 INFO [main.py:798]
{rank 0/128} MD step = 498000 step time: 00:00:00.321028 Performance: 33.453 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:42:26,161 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 139.51 8419.7 15290 -6870.3 -6870.3 0.00034288 0.00053336 0.00056194 80229 2024-05-10 17:42:57,221 INFO [main.py:798]
{rank 0/128} MD step = 498100 step time: 00:00:00.323718 Performance: 33.454 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:43:14,934 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 139.56 8448.8 15296 -6847.5 -6847.5 0.00034288 0.00026668 0.00053336 80216 2024-05-10 17:43:43,944 INFO [main.py:798]
{rank 0/128} MD step = 498200 step time: 00:00:00.353462 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:44:05,295 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 141.15 8536.8 15470 -6933.6 -6933.6 0.00029525 0.00060956 0.00047622 80244 2024-05-10 17:44:34,331 INFO [main.py:798]
{rank 0/128} MD step = 498300 step time: 00:00:00.306342 Performance: 33.455 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:44:48,879 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 139.92 8499.2 15335 -6835.9 -6835.9 0.00053336 0.00038097 0.00044764 80266 2024-05-10 17:45:18,394 INFO [main.py:798]
{rank 0/128} MD step = 498400 step time: 00:00:00.323724 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:45:29,979 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 139.41 8490.4 15280 -6789.3 -6789.3 0.00049527 0.00015239 0.00038097 80303 2024-05-10 17:46:01,866 INFO [main.py:798]
{rank 0/128} MD step = 498500 step time: 00:00:00.337886 Performance: 33.457 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:46:14,268 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 140.25 8421.9 15371 -6949.5 -6949.5 0.00053336 0.00030478 0.00041907 80290 2024-05-10 17:46:43,920 INFO [main.py:798]
{rank 0/128} MD step = 498600 step time: 00:00:00.303577 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:46:56,759 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 138.41 8282.5 15170 -6887.1 -6887.1 0.0003905 0.00026668 0.00038097 80312 2024-05-10 17:47:27,393 INFO [main.py:798]
{rank 0/128} MD step = 498700 step time: 00:00:00.319598 Performance: 33.459 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:47:39,850 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 140.67 8560.6 15418 -6857.2 -6857.2 0.00045717 0.00045717 0.00060956 80346 2024-05-10 17:48:10,734 INFO [main.py:798]
{rank 0/128} MD step = 498800 step time: 00:00:00.265608 Performance: 33.460 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:48:24,083 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 141.55 8734.2 15514 -6780.1 -6780.1 0.00049527 0.00022858 0.00056194 80368 2024-05-10 17:48:55,391 INFO [main.py:798]
{rank 0/128} MD step = 498900 step time: 00:00:00.293141 Performance: 33.461 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:49:06,443 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 141.16 8642.4 15472 -6829.2 -6829.2 0.00029525 0.00023811 0.00037145 80377 2024-05-10 17:49:38,479 INFO [main.py:798]
{rank 0/128} MD step = 499000 step time: 00:00:00.290678 Performance: 33.462 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-10 17:49:53,996 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 140.62 8609.6 15412 -6802.8 -6802.8 0.00045717 0.00030478 0.00041907 80412 2024-05-10 17:50:24,714 INFO [main.py:798]
{rank 0/128} MD step = 499100 step time: 00:00:00.318027 Performance: 33.463 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:50:38,320 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 137.8 8269.6 15103 -6833.5 -6833.5 0.00041907 0.00055241 0.00049527 80389 2024-05-10 17:51:07,718 INFO [main.py:798]
{rank 0/128} MD step = 499200 step time: 00:00:00.319305 Performance: 33.464 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:51:20,342 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 138.51 8342.9 15181 -6838.1 -6838.1 0.00038097 0.0003905 0.00045717 80416 2024-05-10 17:51:47,610 INFO [main.py:798]
{rank 0/128} MD step = 499300 step time: 00:00:00.305666 Performance: 33.466 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:52:02,079 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 140.24 8552.4 15371 -6818.1 -6818.1 0.00041907 0.00034288 0.00049527 80416 2024-05-10 17:52:32,995 INFO [main.py:798]
{rank 0/128} MD step = 499400 step time: 00:00:00.265836 Performance: 33.467 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:52:45,672 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 140.24 8448.1 15370 -6921.9 -6921.9 0.00030478 0.00021906 0.00045717 80437 2024-05-10 17:53:15,907 INFO [main.py:798]
{rank 0/128} MD step = 499500 step time: 00:00:00.265200 Performance: 33.468 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:53:32,175 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 139.52 8489.7 15292 -6801.8 -6801.8 0.00030478 0.00024763 0.00045717 80447 2024-05-10 17:54:03,179 INFO [main.py:798]
{rank 0/128} MD step = 499600 step time: 00:00:00.327069 Performance: 33.468 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:54:16,076 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 141.26 8654.3 15482 -6828.1 -6828.1 0.00024763 0.00053336 0.00040002 80459 2024-05-10 17:54:46,914 INFO [main.py:798]
{rank 0/128} MD step = 499700 step time: 00:00:00.334197 Performance: 33.469 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:55:00,916 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 139.87 8444.4 15330 -6886 -6886 0.00030478 0.00040002 0.00047622 80497 2024-05-10 17:55:31,043 INFO [main.py:798]
{rank 0/128} MD step = 499800 step time: 00:00:00.326911 Performance: 33.470 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:55:45,687 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 141.29 8656.5 15486 -6829.4 -6829.4 0.00034288 0.00041907 0.00040002 80527 2024-05-10 17:56:15,194 INFO [main.py:798]
{rank 0/128} MD step = 499900 step time: 00:00:00.322684 Performance: 33.471 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:56:37,954 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 138.82 8403.3 15215 -6811.6 -6811.6 0.00038097 0.00032383 0.00068575 80542 2024-05-10 17:57:07,263 INFO [main.py:798]
{rank 0/128} MD step = 500000 step time: 00:00:00.339590 Performance: 33.471 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-10 17:57:59,959 INFO [file_io.py:790] {rank 0/128} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 137.96 8295.7 15120 -6824.5 -6824.5 0.00045717 0.00030478 0.00036193 80575 2024-05-10 17:58:01,201 INFO [main.py:1449]
{rank 0/128} Elapsed time: 2 days 23:43:39.034242 Setup time: 00:00:32.150961 MD loop time: 2 days 23:43:06.883281