2024-05-07 18:16:45,736 INFO [configure_runtime.py:176] {rank 0/64} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ 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 18:16:45,738 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=8.07/T=110/config.tomli as .toml 2024-05-07 18:16:45,741 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=8.07/T=110/config.tomli as .toml file 2024-05-07 18:16:45,741 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=110/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [262, 262, 262] sigma: 0 kappa: 1000 dtype: None box_size: [10.491, 10.491, 10.491] n_print: 100 tau: 0.5 start_temperature: 110 target_temperature: 110 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=110/config.tomli name: None tags: [] n_particles: 8788 max_molecule_size: 1 n_flush: 2 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=8.07/T=110/config.tomli out_tempseries_test/a=8.07/T=110/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=8.07/T=110 --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 18:16:48,836 WARNING [input_parser.py:712] {rank 0/64} Chi interaction W--W specified in /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=110/config.tomli but no W atoms are present in the specified system (names array) 2024-05-07 18:16:48,851 WARNING [input_parser.py:1051] {rank 0/64} rho0 specified but no barostat,setting rho0 to average density 2024-05-07 18:16:48,851 WARNING [input_parser.py:1152] {rank 0/64} config.n_b not specified.Defaulting to 1 2024-05-07 18:16:49,024 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 12056.136334241999, actual kinetic energy generated: 12056.136331383706 2024-05-07 18:16:50,260 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:17:05,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 110 -21842 12056 -33898 -33898 -0.00075242 -0.00057146 -0.000781 0 2024-05-07 18:17:05,846 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:17:21,381 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.136971 Performance: 112.345 ns/day 0.214 hours/ns 6.501 steps/s 2024-05-07 18:17:33,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 110.57 -17882 12119 -30001 -30001 0.00038097 -0.00017144 -0.00054289 732.7 2024-05-07 18:17:48,902 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.147725 Performance: 80.669 ns/day 0.298 hours/ns 4.668 steps/s 2024-05-07 18:18:11,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 109.61 -17340 12014 -29354 -29354 -0.00045717 -0.0004286 -0.00045717 1019.3 2024-05-07 18:18:27,460 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.142253 Performance: 63.731 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-07 18:18:42,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 107.51 -17266 11783 -29049 -29049 -0.00064766 -0.00057146 -0.00076195 1257.4 2024-05-07 18:18:58,370 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.144792 Performance: 61.581 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-07 18:19:08,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 110.39 -16820 12099 -28919 -28919 -0.00057146 -0.00053336 -0.00059051 1521 2024-05-07 18:19:24,349 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.152146 Performance: 62.506 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-07 18:19:35,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 111.36 -16494 12205 -28699 -28699 -0.00011429 -0.00022858 -0.00041907 1856.4 2024-05-07 18:19:51,238 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.150694 Performance: 62.792 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-07 18:19:57,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 111.31 -16512 12200 -28712 -28712 -0.00045717 -0.00038097 -0.00059051 2132 2024-05-07 18:20:12,808 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.149237 Performance: 64.790 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-07 18:20:25,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 110.55 -16851 12116 -28967 -28967 -0.00038097 -0.00057146 -0.00061908 2383.3 2024-05-07 18:20:40,606 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.165134 Performance: 64.450 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-07 18:20:45,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 110.45 -16927 12105 -29032 -29032 -0.00053336 -0.00053336 -0.00053336 2641.9 2024-05-07 18:21:03,503 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.167628 Performance: 65.512 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-07 18:21:09,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 111.04 -16401 12170 -28571 -28571 -0.00075719 -0.00051431 -0.00019525 2975.8 2024-05-07 18:21:25,455 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.159609 Performance: 66.628 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-07 18:21:37,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 109.06 -16789 11954 -28742 -28742 -0.00076195 -0.00014287 -0.00011429 3212.2 2024-05-07 18:21:53,152 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.157335 Performance: 66.220 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-07 18:21:59,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 111.55 -16555 12226 -28782 -28782 -0.00040002 -0.00020001 -0.00072385 3501.4 2024-05-07 18:22:14,606 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.155948 Performance: 67.215 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-07 18:22:29,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 107.94 -16960 11831 -28791 -28791 -0.00038097 -0.00047622 -0.00055241 3725.7 2024-05-07 18:22:45,120 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.143109 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-07 18:22:59,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 110.67 -16799 12129 -28929 -28929 -0.00047622 -0.0007429 -0.00068575 3984.8 2024-05-07 18:23:19,833 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.156482 Performance: 64.733 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-07 18:23:25,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 110.28 -16760 12086 -28847 -28847 -0.00036193 -0.00040002 -0.00051431 4258.5 2024-05-07 18:23:41,354 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.158309 Performance: 65.580 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-07 18:23:47,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 108.95 -17063 11941 -29004 -29004 -0.00053336 -0.00029525 -0.00036193 4495.3 2024-05-07 18:24:03,156 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.171036 Performance: 66.294 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-07 18:24:08,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 108.32 -17051 11873 -28923 -28923 -0.00073337 -0.00067623 -0.00051431 4752.5 2024-05-07 18:24:24,142 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.154637 Performance: 67.063 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-07 18:24:33,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 110.21 -17346 12080 -29426 -29426 -0.00052384 -0.00087624 -0.0007429 4983 2024-05-07 18:24:50,085 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.157220 Performance: 67.037 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-07 18:24:57,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 109.91 -16897 12046 -28943 -28943 -0.00059051 -0.0004905 -0.00069528 5292.7 2024-05-07 18:25:13,360 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.148991 Performance: 67.381 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 18:25:18,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 110.35 -17179 12094 -29273 -29273 -0.00049527 -0.00068575 -0.00053336 5582.5 2024-05-07 18:25:34,222 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.158211 Performance: 68.015 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 18:25:39,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 108.61 -17010 11904 -28914 -28914 -0.00060003 -0.00087624 -0.00034288 5891.8 2024-05-07 18:25:55,065 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.158322 Performance: 68.602 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-07 18:26:01,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 110.61 -17123 12123 -29246 -29246 -9.0481e-05 -0.00030478 -0.00076195 6118.9 2024-05-07 18:26:17,056 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.160039 Performance: 69.000 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 18:26:22,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 108.88 -17159 11933 -29092 -29092 -0.0006048 -0.00024763 -0.00060956 6406.4 2024-05-07 18:26:37,338 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.155990 Performance: 69.575 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-07 18:26:45,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 110.24 -16980 12083 -29063 -29063 -0.0007429 -0.00076195 -0.00053336 6698.6 2024-05-07 18:27:01,216 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.157930 Performance: 69.687 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-07 18:27:26,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 109.98 -17019 12054 -29073 -29073 -0.00049527 -0.00026192 -0.0007429 6947.5 2024-05-07 18:27:42,447 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.136554 Performance: 67.888 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 18:27:52,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 108.62 -17241 11904 -29146 -29146 -0.00055241 -0.00053336 -0.00045717 7174.6 2024-05-07 18:28:10,841 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.160286 Performance: 67.587 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 18:28:16,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 109.28 -17281 11977 -29258 -29258 -0.00060956 -3.8097e-05 -0.00036193 7389.2 2024-05-07 18:28:32,138 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.159656 Performance: 68.008 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 18:28:36,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 108.51 -17521 11893 -29413 -29413 -0.00064766 -0.0006667 -0.00068575 7743 2024-05-07 18:28:52,977 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.148627 Performance: 68.447 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 18:29:00,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 108.65 -17257 11908 -29166 -29166 -0.00064766 -0.00060956 -0.00019049 7982.6 2024-05-07 18:29:15,733 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.150696 Performance: 68.681 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 18:29:23,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 109.66 -17324 12019 -29343 -29343 -0.0007429 -0.00065718 -0.00029525 8202.7 2024-05-07 18:29:39,159 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.169665 Performance: 68.839 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 18:29:45,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 111.07 -17181 12173 -29354 -29354 -0.00038097 -0.00083814 -0.00083814 8526.3 2024-05-07 18:30:01,336 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.161418 Performance: 69.099 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-07 18:30:07,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 108.04 -17199 11841 -29041 -29041 -0.00064766 -0.00043812 -0.00079052 8785 2024-05-07 18:30:23,136 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.158606 Performance: 69.377 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 18:30:29,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 109.02 -17194 11949 -29143 -29143 -0.00041907 -7.6195e-05 -0.00020954 9023.7 2024-05-07 18:30:45,304 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.158403 Performance: 69.609 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:30:51,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 108.33 -17200 11873 -29074 -29074 -0.00060956 -0.00037145 -0.00087624 9277.1 2024-05-07 18:31:07,136 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.155605 Performance: 69.856 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-07 18:31:13,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 109.16 -17383 11964 -29348 -29348 -0.00036193 -0.00091434 -0.00055241 9478 2024-05-07 18:31:28,814 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.155929 Performance: 70.104 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-07 18:31:36,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 109.74 -16943 12028 -28970 -28970 -0.00034526 -0.00087624 -0.00047622 9772.7 2024-05-07 18:31:51,541 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.138268 Performance: 70.256 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 18:32:02,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 110.01 -17246 12057 -29303 -29303 -0.00047622 -0.00045717 -0.00068575 9948.7 2024-05-07 18:32:18,185 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.142170 Performance: 70.098 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-07 18:32:31,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 110.08 -16887 12065 -28952 -28952 -0.00046669 -0.0006667 -0.00019049 10275 2024-05-07 18:32:47,239 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.160454 Performance: 69.770 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-07 18:32:54,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 111.03 -17091 12169 -29260 -29260 -0.00064766 -0.00069528 -0.00045717 10501 2024-05-07 18:33:10,287 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.162972 Performance: 69.895 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-07 18:33:16,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 109.69 -17223 12022 -29245 -29245 -0.00050955 -0.00030478 -0.00047622 10820 2024-05-07 18:33:31,655 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.151023 Performance: 70.133 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-07 18:33:52,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 109.99 -17162 12055 -29217 -29217 -0.00022858 -0.00038097 -0.00053336 11083 2024-05-07 18:34:07,810 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.152906 Performance: 69.342 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-07 18:34:24,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 111.03 -17058 12169 -29227 -29227 -0.00064766 -0.00065718 -0.00071433 11331 2024-05-07 18:34:39,942 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.148613 Performance: 68.868 ns/day 0.348 hours/ns 3.985 steps/s 2024-05-07 18:34:45,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 109.73 -17140 12026 -29166 -29166 -0.00057146 -0.00020954 -0.0006667 11651 2024-05-07 18:35:00,787 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.161355 Performance: 69.140 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 18:35:05,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 108.98 -17342 11945 -29287 -29287 -0.00068575 -0.00076195 -0.00038097 11806 2024-05-07 18:35:21,719 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.136271 Performance: 69.396 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 18:35:27,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 109.94 -17185 12050 -29235 -29235 -0.00055241 -0.00094291 -0.00051431 12114 2024-05-07 18:35:42,933 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.156256 Performance: 69.625 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:35:47,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 110.16 -17058 12073 -29132 -29132 -0.00046669 -0.0006667 -0.00041907 12380 2024-05-07 18:36:03,613 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.172078 Performance: 69.878 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-07 18:36:08,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 109.32 -17260 11982 -29241 -29241 -0.00084767 -0.00022858 -0.00072385 12585 2024-05-07 18:36:24,690 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.150309 Performance: 70.099 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-07 18:36:32,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 110.48 -16914 12109 -29023 -29023 -0.00049527 -0.00030478 -0.00028573 12902 2024-05-07 18:36:48,212 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.147296 Performance: 70.165 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-07 18:36:56,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 111.8 -16992 12254 -29246 -29246 -0.00055241 -0.00045717 -0.00057146 13103 2024-05-07 18:37:13,002 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.130718 Performance: 70.156 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-07 18:37:17,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 109.38 -17178 11988 -29166 -29166 -0.00038097 -0.00040955 -0.00087624 13397 2024-05-07 18:37:33,553 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.152785 Performance: 70.389 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-07 18:37:38,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 109.79 -17066 12033 -29099 -29099 -0.00060956 -0.00053336 -0.00058099 13654 2024-05-07 18:37:54,629 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.152271 Performance: 70.585 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-07 18:38:11,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 110.98 -17015 12164 -29178 -29178 -0.00015239 -0.00028573 -0.00040002 13945 2024-05-07 18:38:26,970 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.144661 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-07 18:39:00,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 109.39 -17356 11989 -29345 -29345 -0.00055241 -0.00050479 -0.0004286 14208 2024-05-07 18:39:15,248 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.149488 Performance: 68.904 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 18:39:21,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 109.31 -17338 11980 -29319 -29319 -0.00034288 -0.00059051 -0.00040002 14438 2024-05-07 18:39:37,171 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.143827 Performance: 69.065 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-07 18:39:40,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 110.47 -17000 12107 -29108 -29108 -0.00064766 -0.00083814 -0.00015239 14716 2024-05-07 18:39:57,625 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.164455 Performance: 69.295 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-07 18:40:03,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 108.77 -17275 11921 -29197 -29197 -0.00055241 -0.00073337 -0.00019049 14947 2024-05-07 18:40:19,454 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.157458 Performance: 69.449 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 18:40:24,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 110.39 -17176 12099 -29275 -29275 -0.00051431 -0.00045717 -0.00036193 15252 2024-05-07 18:40:40,033 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.157332 Performance: 69.661 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-07 18:40:48,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 110.5 -17277 12111 -29389 -29389 -0.00091434 -0.00059051 -0.00045717 15506 2024-05-07 18:41:04,042 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.156449 Performance: 69.699 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-07 18:41:10,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 110.93 -16790 12158 -28948 -28948 -0.00051431 -0.00076195 -0.00049527 15781 2024-05-07 18:41:26,649 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.155402 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-07 18:41:35,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 109.15 -17332 11963 -29295 -29295 -0.00045717 -0.00048574 -0.00017144 16017 2024-05-07 18:41:51,425 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.150844 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-07 18:41:57,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 110.21 -17163 12079 -29242 -29242 -0.00087624 -0.00024763 -0.0004286 16290 2024-05-07 18:42:12,708 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.151402 Performance: 69.963 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-07 18:42:17,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 108.89 -17198 11934 -29132 -29132 -0.00038097 -0.000781 -0.00057146 16528 2024-05-07 18:42:33,489 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.156893 Performance: 70.143 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-07 18:42:37,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 110.86 -16819 12150 -28969 -28969 -0.00050479 -0.00062861 -0.00081909 16800 2024-05-07 18:42:56,387 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.144905 Performance: 70.221 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-07 18:43:19,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 109.69 -16749 12023 -28772 -28772 -0.00038097 -0.00083814 -7.6195e-05 17075 2024-05-07 18:43:36,297 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.151750 Performance: 69.546 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-07 18:43:48,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 110.36 -17091 12096 -29187 -29187 -0.00026668 -0.00019049 -0.00041431 17227 2024-05-07 18:44:04,142 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.159277 Performance: 69.417 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 18:44:09,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 110.63 -16890 12126 -29015 -29015 -0.00060956 -0.00060956 -0.00080005 17468 2024-05-07 18:44:24,794 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.152413 Performance: 69.597 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:44:30,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 108.75 -17066 11919 -28985 -28985 -0.00076195 -0.00072385 -0.00059051 17685 2024-05-07 18:44:49,261 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.159124 Performance: 69.612 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:44:59,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 108.61 -17071 11904 -28975 -28975 -0.00057146 -0.00036193 -0.00068575 17944 2024-05-07 18:45:15,364 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.164221 Performance: 69.559 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-07 18:45:24,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 109.76 -17038 12030 -29067 -29067 -0.00051431 -0.00022382 -0.00083814 18226 2024-05-07 18:45:40,726 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.158010 Performance: 69.538 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-07 18:45:47,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 108.35 -17286 11876 -29162 -29162 -0.00073814 -0.00058099 -0.00034288 18419 2024-05-07 18:46:03,903 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.150900 Performance: 69.605 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:46:09,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 110.73 -17061 12136 -29197 -29197 -0.00060956 -0.00024763 -0.0007048 18675 2024-05-07 18:46:26,407 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.156361 Performance: 69.697 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-07 18:46:33,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 110.18 -17025 12076 -29101 -29101 -0.00053336 -0.0007048 -0.00034288 18922 2024-05-07 18:46:50,041 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.143721 Performance: 69.742 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-07 18:46:56,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 110.16 -17232 12074 -29306 -29306 -0.00060956 -0.00056194 -0.00015239 19109 2024-05-07 18:47:13,245 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.147376 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-07 18:47:31,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 109.92 -16955 12047 -29002 -29002 -0.00040002 -0.00045717 -0.00083814 19412 2024-05-07 18:47:47,093 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.163593 Performance: 69.458 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-07 18:48:01,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 110.21 -17234 12080 -29314 -29314 -0.00043812 -0.00064766 -0.00026668 19646 2024-05-07 18:48:21,974 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.146561 Performance: 69.088 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 18:48:27,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 110.99 -17205 12165 -29369 -29369 -0.00068575 -0.000781 -0.000781 19916 2024-05-07 18:48:43,970 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.148218 Performance: 69.197 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 18:48:50,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 109.51 -17356 12002 -29358 -29358 -0.00049527 -0.00064766 -0.00086672 20194 2024-05-07 18:49:06,574 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.144461 Performance: 69.283 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 18:49:12,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 109.68 -17038 12022 -29060 -29060 -0.00026668 -0.00040955 -0.00032383 20464 2024-05-07 18:49:28,002 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.151422 Performance: 69.408 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 18:49:33,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 109.76 -17244 12030 -29274 -29274 -0.00049527 -0.00045717 -0.0006667 20692 2024-05-07 18:49:49,634 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.143123 Performance: 69.523 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 18:49:54,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 110.03 -16860 12059 -28919 -28919 -0.00087624 -0.0004286 -0.00046669 20955 2024-05-07 18:50:11,895 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.145006 Performance: 69.614 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:50:21,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 109.01 -17026 11948 -28974 -28974 -0.00083814 -0.00060956 -0.00059051 21258 2024-05-07 18:50:37,081 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.161557 Performance: 69.602 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:50:42,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 109.75 -17104 12029 -29133 -29133 -0.00053336 -0.00028573 -0.00028573 21421 2024-05-07 18:50:58,247 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.148136 Performance: 69.727 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-07 18:51:03,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 110.54 -17016 12115 -29131 -29131 -0.00053336 -0.00041907 -0.00034288 21633 2024-05-07 18:51:19,503 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.143746 Performance: 69.847 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-07 18:51:25,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 109.43 -16821 11994 -28815 -28815 -0.00030478 -0.00026668 -0.00083814 21921 2024-05-07 18:51:41,034 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.153022 Performance: 69.955 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-07 18:51:50,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 111.07 -16968 12173 -29141 -29141 -0.00041907 -0.00057146 -0.00024763 22201 2024-05-07 18:52:05,547 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.147252 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-07 18:52:25,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 108.92 -17251 11938 -29188 -29188 -0.00027621 -0.0007048 -0.0006667 22377 2024-05-07 18:52:40,460 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.142785 Performance: 69.626 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:52:57,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 108.98 -17087 11944 -29032 -29032 -0.00013334 -0.00011429 -0.00090481 22666 2024-05-07 18:53:13,167 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.145192 Performance: 69.373 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 18:53:21,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 109.2 -17325 11968 -29293 -29293 -0.00062861 -0.00072385 -0.00064766 22853 2024-05-07 18:53:36,764 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.140350 Performance: 69.414 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 18:53:45,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 108.43 -17270 11884 -29154 -29154 -0.00041907 -0.00041907 -0.00048574 23128 2024-05-07 18:54:00,866 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.150174 Performance: 69.439 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-07 18:54:05,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 111.19 -17120 12187 -29307 -29307 -0.0004286 -0.00036193 -0.00034288 23390 2024-05-07 18:54:21,689 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.147583 Performance: 69.565 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-07 18:54:29,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 111.53 -16782 12224 -29005 -29005 -0.00034288 -0.00034288 -0.0003905 23686 2024-05-07 18:54:45,143 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.154353 Performance: 69.608 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 18:54:52,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 110.38 -16778 12098 -28876 -28876 -0.00047622 -0.00053336 3.8097e-05 23890 2024-05-07 18:55:08,517 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.150037 Performance: 69.652 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-07 18:55:14,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 108.94 -16915 11940 -28855 -28855 -0.00045717 -0.00022858 -0.00030478 24134 2024-05-07 18:55:30,626 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.154158 Performance: 69.734 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-07 18:55:37,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 110.84 -16941 12148 -29089 -29089 -0.00061908 -0.00049527 -0.00049527 24407 2024-05-07 18:55:53,296 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.157371 Performance: 69.797 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-07 18:56:00,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 111.04 -17281 12171 -29451 -29451 -0.00049527 -0.00050479 -0.00044764 24624 2024-05-07 18:56:16,649 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.155792 Performance: 69.839 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-07 18:56:24,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 110.49 -17065 12109 -29174 -29174 -0.00051431 -0.00037145 -0.00027621 24894 2024-05-07 18:56:40,618 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.144939 Performance: 69.862 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-07 18:56:57,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 110.76 -17280 12140 -29420 -29420 -0.00057146 -0.00057146 -0.00069528 25111 2024-05-07 18:57:13,924 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.155332 Performance: 69.613 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 18:57:32,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 110.28 -16999 12087 -29086 -29086 -0.0007429 -0.00057146 -0.00048098 25410 2024-05-07 18:57:53,519 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.139662 Performance: 69.193 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 18:58:00,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 109.54 -17326 12006 -29332 -29332 -0.00038097 2.8573e-05 -0.00015239 25620 2024-05-07 18:58:15,902 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.160364 Performance: 69.265 ns/day 0.346 hours/ns 4.008 steps/s 2024-05-07 18:58:25,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 109.26 -17378 11975 -29352 -29352 -0.00038097 -0.00057146 -0.00064766 25856 2024-05-07 18:58:41,051 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.159922 Performance: 69.260 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 18:58:46,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 110.34 -16891 12093 -28984 -28984 -0.000781 -0.0007048 -0.0003905 26121 2024-05-07 18:59:02,031 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.163931 Performance: 69.369 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-07 18:59:06,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 112.29 -17167 12307 -29474 -29474 -0.00068575 -0.00050479 -0.00057146 26343 2024-05-07 18:59:22,228 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.159816 Performance: 69.498 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-07 18:59:28,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 111.94 -16678 12269 -28947 -28947 -0.00019049 -0.00022858 -0.00057146 26603 2024-05-07 18:59:43,612 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.153871 Performance: 69.592 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-07 18:59:49,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 109.37 -17119 11987 -29107 -29107 -0.00041907 -0.00076195 -0.00057146 26836 2024-05-07 19:00:04,483 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.138069 Performance: 69.699 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-07 19:00:10,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 110.02 -17091 12058 -29149 -29149 -0.00055241 -0.00072385 -0.00081909 27086 2024-05-07 19:00:25,229 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.142796 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-07 19:00:30,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 110.39 -16969 12099 -29068 -29068 -0.00064766 -0.00049527 -0.00055241 27358 2024-05-07 19:00:46,410 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.158372 Performance: 69.903 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-07 19:00:51,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 111.24 -16845 12192 -29037 -29037 -0.00068575 -0.00073814 -0.00047622 27614 2024-05-07 19:01:08,866 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.152890 Performance: 69.963 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-07 19:01:27,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 108.95 -17101 11941 -29042 -29042 -0.00091434 -0.00055241 -0.00064766 27881 2024-05-07 19:01:43,216 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.158122 Performance: 69.711 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-07 19:02:04,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 111.43 -17049 12213 -29262 -29262 -0.00062861 -0.00049527 -0.00049527 28089 2024-05-07 19:02:25,532 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.160348 Performance: 69.261 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 19:02:33,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 110.03 -17118 12060 -29177 -29177 -0.00030478 -0.00068575 -0.00068575 28347 2024-05-07 19:02:48,841 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.141192 Performance: 69.303 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:02:55,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 109.37 -17285 11987 -29272 -29272 -0.00057146 -0.00069528 -0.00076195 28631 2024-05-07 19:03:11,543 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.134608 Performance: 69.359 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-07 19:03:16,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 110.87 -17198 12152 -29349 -29349 -0.00062861 -0.00046669 0 28827 2024-05-07 19:03:33,107 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.145121 Performance: 69.442 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 19:03:48,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 109.34 -16844 11984 -28828 -28828 -0.00038097 -0.00068575 -0.00059051 29096 2024-05-07 19:04:03,882 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.149660 Performance: 69.297 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-07 19:04:19,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 111.47 -16946 12217 -29163 -29163 -0.00029049 -0.00053336 -0.00040478 29296 2024-05-07 19:04:34,517 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.149117 Performance: 69.158 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:04:40,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 109.44 -17216 11994 -29210 -29210 -0.00077147 -0.00064766 -0.00059051 29488 2024-05-07 19:04:56,410 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.149054 Performance: 69.233 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:05:01,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 111.51 -16976 12221 -29197 -29197 -0.00049527 -0.00060956 -0.00072385 29797 2024-05-07 19:05:16,896 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.159572 Performance: 69.340 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-07 19:05:22,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 109.74 -16886 12027 -28913 -28913 -0.00019049 -0.00060956 -0.00043812 30113 2024-05-07 19:05:38,935 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.154003 Performance: 69.409 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-07 19:06:00,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 108.84 -17206 11929 -29134 -29134 -0.00046669 -0.0007429 -0.00041907 30327 2024-05-07 19:06:17,964 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.155595 Performance: 69.076 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-07 19:06:35,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 108.52 -17046 11894 -28940 -28940 -0.00083814 -0.00038097 -0.00011429 30604 2024-05-07 19:06:53,287 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.153837 Performance: 68.838 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:07:01,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 110.09 -16928 12065 -28994 -28994 -0.00050479 -0.00060956 -0.00087624 30835 2024-05-07 19:07:17,966 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.156323 Performance: 68.848 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:07:24,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 107.9 -17376 11826 -29201 -29201 -0.00059051 -0.00053336 -0.00036193 31049 2024-05-07 19:07:39,568 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.150862 Performance: 68.927 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:07:46,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 108.52 -16902 11894 -28795 -28795 -0.00020954 -0.00034764 -0.0003143 31369 2024-05-07 19:08:01,703 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.146741 Performance: 68.993 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:08:07,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 109.1 -16981 11958 -28939 -28939 -0.00068575 -0.00019049 -0.0007429 31584 2024-05-07 19:08:23,424 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.137091 Performance: 69.068 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-07 19:08:30,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 109.35 -16886 11984 -28871 -28871 -0.00041431 -0.00068575 -0.00060956 31853 2024-05-07 19:08:46,490 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.149309 Performance: 69.111 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-07 19:08:50,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 109.04 -17184 11951 -29135 -29135 -0.00080005 -0.00018096 -0.00068575 32029 2024-05-07 19:09:07,076 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.150322 Performance: 69.209 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:09:17,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 109.03 -16794 11949 -28744 -28744 -0.00060956 -0.00030478 -0.00064766 32348 2024-05-07 19:09:32,032 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.158301 Performance: 69.209 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:09:36,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 108.58 -17283 11900 -29183 -29183 -0.00049527 -0.0003143 -0.00072385 32575 2024-05-07 19:09:52,593 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.144434 Performance: 69.306 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:09:58,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 110.3 -16948 12089 -29038 -29038 -0.00026668 -0.00060956 -0.00045717 32767 2024-05-07 19:10:14,259 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.141370 Performance: 69.377 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 19:10:32,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 110.77 -17013 12141 -29154 -29154 -0.00054289 -0.00071433 -0.00045717 33008 2024-05-07 19:10:47,824 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.154834 Performance: 69.190 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:11:03,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 110.48 -16945 12108 -29053 -29053 -0.00024763 -0.00050479 -0.00076195 33271 2024-05-07 19:11:20,747 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.166415 Performance: 69.021 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:11:29,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 109.93 -16909 12049 -28957 -28957 -0.00099053 -0.00053336 -0.0007048 33525 2024-05-07 19:11:45,710 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.159196 Performance: 69.023 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:11:50,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 110.81 -16994 12145 -29139 -29139 -0.00060956 -0.00047622 -0.0006667 33769 2024-05-07 19:12:05,538 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.150985 Performance: 69.132 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:12:12,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 109.33 -16979 11983 -28962 -28962 -0.00075242 -9.5243e-05 -0.00087624 33996 2024-05-07 19:12:28,005 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.132515 Performance: 69.184 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:12:35,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 109.23 -17067 11972 -29039 -29039 -0.00097148 -0.00072385 -1.9049e-05 34325 2024-05-07 19:12:50,423 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.138319 Performance: 69.237 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:13:01,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 109.82 -17131 12037 -29168 -29168 -0.00048574 -0.00052384 -0.00053336 34531 2024-05-07 19:13:16,739 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.149419 Performance: 69.209 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:13:22,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 110.58 -16970 12120 -29090 -29090 -0.00057146 -0.0007429 -0.00051431 34818 2024-05-07 19:13:38,524 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.166295 Performance: 69.274 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:13:46,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 111.07 -16818 12173 -28991 -28991 -0.00041907 -0.00080005 -0.00093339 35042 2024-05-07 19:14:01,773 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.166650 Performance: 69.309 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:14:09,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 109.09 -17121 11956 -29077 -29077 -0.00072385 -0.00068575 -0.00034288 35364 2024-05-07 19:14:26,544 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.162718 Performance: 69.312 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:14:30,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 109.96 -17155 12052 -29207 -29207 -0.00051431 -0.00088576 -0.00080005 35658 2024-05-07 19:14:49,063 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.154946 Performance: 69.360 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-07 19:15:05,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 109.7 -17168 12023 -29191 -29191 -0.00053336 -0.00045717 -0.00020954 35850 2024-05-07 19:15:20,545 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.145399 Performance: 69.230 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:15:35,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 109.73 -17248 12027 -29275 -29275 -0.00038097 -0.00057146 -0.00064766 36089 2024-05-07 19:15:49,924 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.158145 Performance: 69.143 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:16:00,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 110.07 -17218 12064 -29282 -29282 -0.00040002 -0.00047622 -0.00030478 36329 2024-05-07 19:16:18,255 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.159811 Performance: 69.078 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:16:23,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 109.04 -17052 11951 -29003 -29003 -0.00071433 -0.00034288 -0.00055241 36584 2024-05-07 19:16:38,695 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.286556 Performance: 69.166 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-07 19:16:44,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 109.49 -17092 12000 -29091 -29091 -0.00056194 -0.00062861 -0.00057146 36818 2024-05-07 19:16:59,759 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.148362 Performance: 69.242 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:17:04,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 110.12 -17046 12069 -29116 -29116 -0.00049527 -0.00012382 -0.00060956 37067 2024-05-07 19:17:20,298 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.141162 Performance: 69.327 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 19:17:26,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 109.77 -17113 12031 -29143 -29143 -0.00043812 -0.00056194 -0.00072385 37313 2024-05-07 19:17:41,966 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.134425 Performance: 69.389 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:17:45,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 109.62 -16715 12014 -28729 -28729 -0.00064766 -0.00073337 -0.0007429 37616 2024-05-07 19:18:02,969 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.138460 Performance: 69.463 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-07 19:18:09,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 109 -17222 11946 -29168 -29168 -0.00038097 -0.00045717 -0.00055241 37838 2024-05-07 19:18:24,914 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.142404 Performance: 69.518 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 19:18:31,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 112.76 -16867 12359 -29226 -29226 -0.00053336 -0.00034288 -0.00067623 38085 2024-05-07 19:18:47,042 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.146144 Performance: 69.569 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-07 19:18:54,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 109.71 -16988 12024 -29012 -29012 -0.00013334 -0.00045717 -0.00044764 38376 2024-05-07 19:19:10,607 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.153255 Performance: 69.593 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-07 19:19:16,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 110.64 -17078 12127 -29205 -29205 -0.00075242 -0.00083814 -0.00098577 38601 2024-05-07 19:19:31,837 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.146360 Performance: 69.660 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-07 19:19:52,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 109.18 -17248 11966 -29214 -29214 -0.00038097 -0.00045717 -0.00064766 38878 2024-05-07 19:20:08,759 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.150298 Performance: 69.437 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-07 19:20:31,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 109.38 -17189 11988 -29177 -29177 -7.6195e-05 -0.00057146 -0.00072385 39150 2024-05-07 19:20:47,686 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.149738 Performance: 69.182 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:20:53,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 109.31 -17233 11980 -29213 -29213 -0.00057146 -0.00051431 -0.00036193 39399 2024-05-07 19:21:09,193 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.154549 Performance: 69.244 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:21:14,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 110.13 -16759 12070 -28829 -28829 -0.00043812 -0.00067623 -0.00053336 39719 2024-05-07 19:21:30,546 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.161177 Performance: 69.309 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-07 19:21:35,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 110.48 -16836 12109 -28945 -28945 -0.00026668 -0.00040478 -0.00093339 39981 2024-05-07 19:21:50,637 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.159333 Performance: 69.395 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:21:55,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 111.37 -17070 12206 -29276 -29276 -0.00011429 -0.00022858 -0.00049527 40222 2024-05-07 19:22:11,079 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.153074 Performance: 69.474 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-07 19:22:21,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 111.6 -16630 12232 -28862 -28862 -0.00053336 -0.00053336 -0.00062861 40488 2024-05-07 19:22:35,250 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.133659 Performance: 69.487 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-07 19:22:41,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 110.54 -16941 12115 -29056 -29056 -0.00032383 -0.00089529 -0.00036193 40748 2024-05-07 19:22:57,058 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.156400 Performance: 69.541 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-07 19:23:04,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 110.91 -16814 12155 -28969 -28969 -0.00030478 -0.00068575 -0.00040955 41030 2024-05-07 19:23:19,974 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.148313 Performance: 69.574 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-07 19:23:24,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 110.45 -17009 12106 -29115 -29115 -0.00063813 -0.00068575 -0.00045717 41238 2024-05-07 19:23:41,397 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.161412 Performance: 69.634 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-07 19:23:50,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 110.77 -16872 12141 -29013 -29013 -0.00045717 -0.00074766 -0.00038097 41492 2024-05-07 19:24:06,603 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.146310 Performance: 69.627 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 19:24:23,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 109.4 -17036 11990 -29026 -29026 -0.00045717 -0.00027621 -0.00034288 41772 2024-05-07 19:24:39,891 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.158218 Performance: 69.482 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-07 19:24:57,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 108.96 -17097 11942 -29039 -29039 -0.00045717 -0.00060956 -0.00038097 42021 2024-05-07 19:25:13,387 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.147535 Performance: 69.335 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 19:25:18,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 111.71 -16939 12243 -29182 -29182 -0.00060956 -0.00053336 -0.00056194 42268 2024-05-07 19:25:34,720 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.158157 Performance: 69.395 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:25:40,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 111.04 -16876 12170 -29046 -29046 -0.00064766 -0.00060956 -0.00015239 42546 2024-05-07 19:25:56,437 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.163496 Performance: 69.449 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 19:26:02,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 110.22 -17200 12080 -29280 -29280 -0.00017144 -0.000781 -0.00053336 42766 2024-05-07 19:26:18,134 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.166521 Performance: 69.502 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-07 19:26:26,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 110.39 -17176 12099 -29275 -29275 -0.00053336 -7.6195e-05 -0.00060956 43036 2024-05-07 19:26:42,585 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.161457 Performance: 69.509 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-07 19:26:48,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 109.18 -17539 11967 -29506 -29506 -0.00060956 -0.00045717 -0.00038097 43268 2024-05-07 19:27:04,631 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.163176 Performance: 69.556 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-07 19:27:10,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 110.86 -17256 12150 -29406 -29406 -0.00060003 -0.00048098 -0.00038097 43550 2024-05-07 19:27:26,185 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.155027 Performance: 69.610 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 19:27:33,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 109.99 -17284 12055 -29339 -29339 -0.00043812 -0.00061908 -0.00053336 43795 2024-05-07 19:27:49,064 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.158575 Performance: 69.642 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-07 19:28:01,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 108.71 -17260 11915 -29175 -29175 -0.00057146 -0.00019049 -0.00060956 44079 2024-05-07 19:28:17,230 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.156615 Performance: 69.587 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-07 19:28:23,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 109.43 -17142 11993 -29136 -29136 -0.00021906 -0.00055241 -0.0003905 44323 2024-05-07 19:28:39,687 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.159520 Performance: 69.626 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-07 19:28:55,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 109.04 -17169 11951 -29121 -29121 -0.00072385 -0.00041907 -0.00064766 44597 2024-05-07 19:29:16,073 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.152538 Performance: 69.440 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-07 19:29:38,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 108.27 -16880 11866 -28746 -28746 -0.00087624 -0.0007048 -0.00055241 44839 2024-05-07 19:29:54,373 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.153078 Performance: 69.226 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:29:58,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 110.72 -17146 12135 -29281 -29281 -0.00068575 -0.00033335 -0.00038097 45020 2024-05-07 19:30:15,940 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.185641 Performance: 69.280 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:30:22,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 110.26 -17072 12084 -29156 -29156 -0.00041907 -0.00061908 -0.00034288 45275 2024-05-07 19:30:37,667 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.159963 Performance: 69.330 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 19:30:44,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 109.84 -17199 12038 -29238 -29238 -0.00076195 -0.00032383 -0.00024763 45505 2024-05-07 19:30:59,952 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.155495 Performance: 69.372 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 19:31:05,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 110.49 -17319 12110 -29429 -29429 -0.0006667 -0.00055241 -0.00027144 45742 2024-05-07 19:31:20,190 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.132536 Performance: 69.444 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 19:31:47,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 110.97 -17002 12162 -29165 -29165 -0.00049527 -0.00030478 -0.00015239 46059 2024-05-07 19:32:01,829 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.151271 Performance: 69.186 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:32:08,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 109.85 -17198 12040 -29237 -29237 -0.00072385 -0.00028097 -0.00043812 46286 2024-05-07 19:32:24,566 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.152475 Performance: 69.220 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:32:33,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 108.32 -17275 11872 -29148 -29148 -0.00034288 -0.00026668 -0.00076195 46545 2024-05-07 19:32:49,630 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.151429 Performance: 69.218 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:32:58,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 110.22 -17205 12081 -29286 -29286 -0.00052384 -0.00064766 -0.00020954 46778 2024-05-07 19:33:14,415 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.158354 Performance: 69.221 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-07 19:33:37,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 110.84 -16995 12148 -29144 -29144 -0.00064766 -0.00083814 -0.00022858 47054 2024-05-07 19:33:53,064 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.138420 Performance: 69.015 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:34:24,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 109.86 -17012 12041 -29054 -29054 -0.00034288 -0.00072385 -0.00065718 47350 2024-05-07 19:34:40,639 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.143627 Performance: 68.681 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 19:34:46,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 108.94 -16998 11940 -28938 -28938 -0.00055241 -0.00080005 -0.00045717 47568 2024-05-07 19:35:02,182 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.150807 Performance: 68.734 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:35:08,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 109.95 -17380 12051 -29431 -29431 -0.00048574 -0.0003905 -0.00053336 47792 2024-05-07 19:35:24,144 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.142747 Performance: 68.781 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 19:35:29,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 109.15 -17214 11963 -29177 -29177 -0.00054289 -0.00040002 -0.00060956 48105 2024-05-07 19:35:45,275 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.146273 Performance: 68.839 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:35:51,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 109.39 -17207 11989 -29197 -29197 7.6195e-05 -0.00034288 -0.00030478 48328 2024-05-07 19:36:07,419 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.164380 Performance: 68.882 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:36:14,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 109.09 -17415 11957 -29372 -29372 -0.00053336 -0.00016191 -0.00045717 48581 2024-05-07 19:36:29,989 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.156150 Performance: 68.918 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 19:36:38,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 111.18 -16962 12185 -29147 -29147 -0.00045717 -0.00061432 -0.00054289 48802 2024-05-07 19:36:55,526 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.144650 Performance: 68.912 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 19:37:01,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 109.69 -16960 12022 -28982 -28982 -0.00064766 -0.00034288 -0.00025716 49076 2024-05-07 19:37:17,775 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.146841 Performance: 68.952 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 19:37:23,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 110.54 -16944 12115 -29060 -29060 -0.00051431 -0.00060003 -0.00059051 49329 2024-05-07 19:37:39,244 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.153017 Performance: 69.003 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:37:46,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 110.36 -17103 12095 -29198 -29198 -0.00063813 -0.00064766 -0.00076195 49616 2024-05-07 19:38:02,328 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.158232 Performance: 69.031 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-07 19:38:15,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 109.68 -17093 12022 -29115 -29115 -0.00067623 -0.00057146 -0.00051431 49887 2024-05-07 19:38:37,732 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.154053 Performance: 68.885 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:38:58,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 109.41 -17263 11992 -29254 -29254 -0.00057146 -7.6195e-05 -0.00041907 50145 2024-05-07 19:39:13,927 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.149386 Performance: 68.730 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-07 19:39:19,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 110.87 -16969 12151 -29121 -29121 -0.00053336 -0.00047622 -0.00045717 50429 2024-05-07 19:39:35,655 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.140578 Performance: 68.777 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 19:39:41,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 111.01 -16846 12167 -29013 -29013 -0.00022858 -0.00043812 -0.0010667 50719 2024-05-07 19:39:57,745 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.151468 Performance: 68.819 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:40:03,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 110.16 -17059 12073 -29133 -29133 -0.00034288 -0.00030478 -0.00034288 50914 2024-05-07 19:40:19,286 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.154567 Performance: 68.868 ns/day 0.348 hours/ns 3.985 steps/s 2024-05-07 19:40:24,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 109.24 -17251 11973 -29224 -29224 -0.0006667 -0.00059051 -7.6195e-05 51195 2024-05-07 19:40:39,991 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.155747 Performance: 68.928 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:40:46,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 110.77 -17031 12140 -29172 -29172 -0.00053336 -0.00044764 -0.0006667 51450 2024-05-07 19:41:02,267 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.166078 Performance: 68.967 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-07 19:41:07,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 110.23 -16909 12082 -28991 -28991 -0.00041907 -0.00030478 -0.00060956 51719 2024-05-07 19:41:24,747 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.166203 Performance: 69.002 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:41:31,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 110.18 -17263 12075 -29339 -29339 -0.00049527 -0.00034288 -0.00060956 51947 2024-05-07 19:41:46,672 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.161339 Performance: 69.044 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:41:52,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 109.82 -17171 12037 -29208 -29208 -0.0009572 -0.0006667 -0.00060003 52201 2024-05-07 19:42:08,515 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.160330 Performance: 69.087 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:42:13,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 109.6 -16796 12012 -28808 -28808 -0.00034288 -0.00030478 -0.00043812 52476 2024-05-07 19:42:30,290 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.168030 Performance: 69.131 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:42:46,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 111.2 -17214 12188 -29401 -29401 -0.00053336 -0.00083814 -0.00040002 52674 2024-05-07 19:43:04,004 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.142617 Performance: 69.014 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-07 19:43:17,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 111.4 -16766 12210 -28975 -28975 -0.00062861 -0.00077147 -0.00081909 52981 2024-05-07 19:43:38,635 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.154409 Performance: 68.887 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:43:44,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 109.84 -17183 12039 -29221 -29221 -0.00057146 -0.00041907 -0.00077147 53186 2024-05-07 19:44:00,065 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.145805 Performance: 68.935 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:44:06,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 110.25 -17205 12083 -29288 -29288 -0.00051431 -0.00046669 -0.00049527 53420 2024-05-07 19:44:21,963 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.142554 Performance: 68.977 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-07 19:44:30,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 110.58 -17099 12119 -29219 -29219 -0.00072385 -0.000781 -0.00038097 53707 2024-05-07 19:44:45,946 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.192399 Performance: 68.991 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:44:51,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 108.64 -17408 11908 -29315 -29315 -0.00085719 -0.00034288 -0.0002524 53958 2024-05-07 19:45:07,326 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.156150 Performance: 69.038 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-07 19:45:13,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 109.63 -17055 12015 -29071 -29071 -0.00054289 -0.00034288 -0.00047622 54197 2024-05-07 19:45:28,671 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.165169 Performance: 69.086 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-07 19:45:33,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 111.09 -17123 12176 -29299 -29299 -0.00057146 -0.00053336 -0.00038097 54472 2024-05-07 19:45:49,108 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.147998 Performance: 69.146 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-07 19:45:54,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 110.39 -17145 12099 -29244 -29244 -0.00030478 -0.00064766 -0.00036193 54702 2024-05-07 19:46:10,287 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.147984 Performance: 69.195 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:46:15,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 109.45 -17259 11996 -29255 -29255 -0.00030478 -0.00089529 -0.00034288 54967 2024-05-07 19:46:31,784 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.152192 Performance: 69.240 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:46:39,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 110.42 -17046 12102 -29148 -29148 -0.0003143 -0.00045717 -0.000781 55212 2024-05-07 19:46:55,279 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.154068 Performance: 69.259 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-07 19:47:21,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 110.43 -17233 12104 -29337 -29337 -0.00044764 -0.00053336 -0.00045717 55427 2024-05-07 19:47:36,430 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.145878 Performance: 69.052 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:47:58,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 109.88 -17105 12043 -29148 -29148 -0.00073337 -0.00020001 -0.00076195 55711 2024-05-07 19:48:14,046 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.171116 Performance: 68.893 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 19:48:21,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 108.45 -17466 11886 -29352 -29352 -0.00069528 -0.00045717 -0.00043812 55990 2024-05-07 19:48:36,104 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.158162 Performance: 68.931 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:48:40,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 110.2 -16937 12078 -29015 -29015 -0.00030478 -0.00072385 -0.00028573 56292 2024-05-07 19:48:56,075 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.148942 Performance: 68.995 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:49:14,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 110.26 -17062 12085 -29146 -29146 -0.00030478 -0.00095243 -0.00076195 56533 2024-05-07 19:49:30,450 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.154580 Performance: 68.879 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:49:37,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 109.71 -17026 12024 -29050 -29050 -0.00040002 -0.00080005 -0.00034288 56773 2024-05-07 19:49:53,031 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.163612 Performance: 68.910 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-07 19:49:58,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 109.19 -17198 11967 -29165 -29165 -0.00034288 5.7146e-05 -0.00060956 57050 2024-05-07 19:50:13,021 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.157141 Performance: 68.972 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-07 19:50:32,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 108.8 -17363 11925 -29289 -29289 -0.00045717 -0.00060956 -0.00055241 57309 2024-05-07 19:50:48,592 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.156737 Performance: 68.843 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-07 19:50:55,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 109.66 -17243 12019 -29262 -29262 -0.00068575 -0.00063813 -0.00055241 57536 2024-05-07 19:51:11,106 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.168785 Performance: 68.875 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:51:16,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 109.8 -17068 12034 -29102 -29102 -0.00030478 -0.00026668 -0.00032383 57833 2024-05-07 19:51:31,418 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.151472 Performance: 68.933 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-07 19:51:52,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 109.28 -17308 11977 -29285 -29285 -0.00049527 -0.00022858 -0.00082862 58100 2024-05-07 19:52:08,085 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.156135 Performance: 68.793 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 19:52:29,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 110.13 -17056 12071 -29127 -29127 -0.00044764 -0.00034288 -0.00081909 58371 2024-05-07 19:52:44,036 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.150653 Performance: 68.663 ns/day 0.350 hours/ns 3.974 steps/s 2024-05-07 19:52:51,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 109.52 -17013 12004 -29017 -29017 -0.00081909 -0.00051431 -0.00080005 58663 2024-05-07 19:53:07,905 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.149323 Performance: 68.678 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-07 19:53:14,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 109.62 -17332 12014 -29346 -29346 -0.00060956 -0.00038097 -0.00038097 58877 2024-05-07 19:53:29,838 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.157059 Performance: 68.717 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-07 19:53:38,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 112.13 -17059 12289 -29348 -29348 -0.00047622 -0.00059051 -0.00050479 59101 2024-05-07 19:53:52,853 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.137743 Performance: 68.742 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:54:07,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 111.17 -17193 12185 -29377 -29377 -0.00057146 -0.00034288 -0.00045717 59352 2024-05-07 19:54:22,466 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.148465 Performance: 68.689 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-07 19:54:30,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 111.79 -16700 12252 -28952 -28952 -0.00045717 -0.00030478 -0.00057146 59638 2024-05-07 19:54:46,062 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.147579 Performance: 68.708 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-07 19:55:12,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 107.62 -17391 11795 -29186 -29186 -0.00064766 -0.00054289 -0.00019049 59905 2024-05-07 19:55:27,399 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.153130 Performance: 68.519 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-07 19:55:45,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 110.07 -17312 12064 -29375 -29375 -0.00060956 -0.00034288 -0.00033335 60155 2024-05-07 19:56:01,773 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.155190 Performance: 68.413 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 19:56:07,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 110.69 -16905 12132 -29037 -29037 -0.00054289 -0.00034288 -0.00053336 60421 2024-05-07 19:56:22,416 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.149953 Performance: 68.466 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-07 19:56:42,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 108.91 -17124 11937 -29061 -29061 -0.00043812 -0.00063337 -0.00040002 60679 2024-05-07 19:56:57,934 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.153637 Performance: 68.349 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-07 19:57:16,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 110.73 -16772 12136 -28908 -28908 -0.00030478 -0.0007048 -0.00080005 60964 2024-05-07 19:57:32,006 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.156158 Performance: 68.249 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 19:57:38,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 109.37 -17148 11988 -29136 -29136 -0.00072385 -0.00083814 -0.00076195 61204 2024-05-07 19:57:53,360 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.158307 Performance: 68.294 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 19:58:01,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 109.73 -17095 12027 -29122 -29122 -0.00022858 -0.00022858 -0.0003905 61423 2024-05-07 19:58:18,803 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.144329 Performance: 68.292 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 19:58:27,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 109.31 -17184 11981 -29164 -29164 -0.0007048 -0.00057146 -0.00022858 61675 2024-05-07 19:58:43,271 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.140989 Performance: 68.302 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-07 19:58:48,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 111.46 -16867 12216 -29083 -29083 -0.00038097 -0.00019049 -0.00059051 61982 2024-05-07 19:59:03,917 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.142946 Performance: 68.354 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 19:59:10,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 109.81 -16859 12035 -28894 -28894 -0.00047622 -0.00059051 -0.00015239 62232 2024-05-07 19:59:26,141 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.139461 Performance: 68.388 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 19:59:33,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 110.25 -17332 12084 -29415 -29415 -0.00051431 -0.00072385 -0.00057146 62455 2024-05-07 19:59:48,362 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.154694 Performance: 68.422 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 19:59:57,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 109.5 -16797 12002 -28799 -28799 -0.00084767 -0.0007048 0 62752 2024-05-07 20:00:13,331 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.173878 Performance: 68.425 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:00:23,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 109.94 -17145 12050 -29195 -29195 -0.00057146 -0.00060956 -0.00068575 62962 2024-05-07 20:00:39,336 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.168014 Performance: 68.417 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:00:51,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 109.52 -17426 12003 -29429 -29429 -0.00072385 -0.00069528 -0.00038097 63212 2024-05-07 20:01:09,552 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.164981 Performance: 68.362 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 20:01:28,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 110.1 -17173 12067 -29240 -29240 -0.00043812 -0.00049527 -0.00086672 63490 2024-05-07 20:01:44,312 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.157408 Performance: 68.259 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 20:01:55,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 109.82 -17247 12036 -29283 -29283 -0.00060956 -0.00034288 -0.00083814 63754 2024-05-07 20:02:10,458 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.165733 Performance: 68.250 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 20:02:15,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 109.59 -17371 12011 -29382 -29382 -0.00051431 -0.00041907 -0.00038097 63981 2024-05-07 20:02:31,430 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.151854 Performance: 68.297 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 20:02:37,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 110.14 -17051 12071 -29122 -29122 -0.00026668 -0.00046669 -0.00045717 64263 2024-05-07 20:02:53,430 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.153099 Performance: 68.332 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-07 20:03:02,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 109.86 -17186 12041 -29227 -29227 -0.00051431 -0.00030478 -0.00053336 64491 2024-05-07 20:03:17,099 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.147540 Performance: 68.350 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-07 20:03:21,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 111.26 -17339 12194 -29533 -29533 -0.00036193 -0.00080005 -0.00041907 64723 2024-05-07 20:03:37,021 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.147246 Performance: 68.407 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:03:43,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 109.93 -17096 12048 -29144 -29144 -0.00021906 -0.00049527 -0.0006667 65041 2024-05-07 20:03:58,794 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.160776 Performance: 68.444 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 20:04:05,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 110.51 -17162 12112 -29274 -29274 -0.000781 -0.00038097 -0.00028573 65236 2024-05-07 20:04:20,849 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.152769 Performance: 68.478 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-07 20:04:27,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 109.41 -17106 11992 -29098 -29098 -0.00062861 -0.00060956 -0.00027621 65558 2024-05-07 20:04:42,780 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.146579 Performance: 68.513 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-07 20:04:48,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 112.66 -16744 12348 -29092 -29092 -7.6195e-05 -0.00024763 -0.00085243 65786 2024-05-07 20:05:04,444 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.147430 Performance: 68.551 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 20:05:10,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 109.96 -16978 12052 -29029 -29029 -0.00068575 -0.00045717 -0.00053336 66023 2024-05-07 20:05:26,681 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.159456 Performance: 68.582 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 20:05:35,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 110.98 -17203 12163 -29366 -29366 -0.00068575 -0.00040002 -0.00046669 66286 2024-05-07 20:05:51,052 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.142520 Performance: 68.591 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 20:06:00,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 110.57 -16924 12119 -29043 -29043 -0.00053336 -0.00034288 -0.0006667 66571 2024-05-07 20:06:16,202 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.158326 Performance: 68.591 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 20:06:23,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 109.19 -17038 11968 -29006 -29006 -0.00041907 -0.00049527 -0.00019049 66801 2024-05-07 20:06:39,498 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.163270 Performance: 68.611 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 20:06:46,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 110.9 -17086 12155 -29241 -29241 -0.00017144 -0.00048574 -0.00053336 67093 2024-05-07 20:07:02,957 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.159967 Performance: 68.629 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 20:07:09,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 110.09 -17019 12066 -29086 -29086 -0.00060003 -0.00038097 -0.00043812 67396 2024-05-07 20:07:25,927 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.190197 Performance: 68.652 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-07 20:07:35,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 110.54 -17251 12116 -29367 -29367 -0.00017144 -0.00050479 -0.00032383 67625 2024-05-07 20:07:51,227 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.147132 Performance: 68.651 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-07 20:08:13,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 110 -17016 12056 -29072 -29072 -0.00014287 -0.00045717 -0.00041907 67862 2024-05-07 20:08:28,695 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.150328 Performance: 68.524 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-07 20:08:47,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 110.56 -16904 12118 -29022 -29022 -0.00080005 -0.00083814 -0.00051431 68174 2024-05-07 20:09:02,626 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.131258 Performance: 68.435 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:09:12,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 111.06 -16999 12172 -29171 -29171 -0.00038097 -0.00041907 -0.00045717 68396 2024-05-07 20:09:27,918 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.149271 Performance: 68.435 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:09:35,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 110.18 -17170 12076 -29246 -29246 -4.7622e-05 -0.0006667 -9.5243e-05 68648 2024-05-07 20:09:51,279 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.155979 Performance: 68.454 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 20:10:03,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 110.96 -17025 12161 -29186 -29186 -0.00067623 -0.00041907 -0.00017144 68906 2024-05-07 20:10:20,815 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.154673 Performance: 68.411 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:10:27,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 109.83 -17116 12038 -29154 -29154 -0.00015239 -0.00068575 -0.00053336 69192 2024-05-07 20:10:43,494 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.161257 Performance: 68.437 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:10:52,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 109.75 -16983 12029 -29012 -29012 -0.00026668 -0.00060956 -0.00058099 69450 2024-05-07 20:11:08,158 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.160214 Performance: 68.443 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 20:11:19,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 109.06 -17297 11953 -29249 -29249 -0.00049527 -0.00040002 -0.00047622 69643 2024-05-07 20:11:36,107 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.166468 Performance: 68.416 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:11:42,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 110.05 -17090 12061 -29151 -29151 -0.00060956 -0.00080005 -0.00072385 69905 2024-05-07 20:12:00,153 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.168703 Performance: 68.428 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 20:12:08,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 109.06 -17105 11953 -29057 -29057 -0.00032859 -0.00064766 -0.00040002 70217 2024-05-07 20:12:26,865 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.152527 Performance: 68.413 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 20:12:50,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 109.5 -17292 12001 -29293 -29293 -0.00099053 -0.0007429 -0.00043812 70481 2024-05-07 20:13:06,224 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.139460 Performance: 68.275 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-07 20:13:21,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 110.31 -16857 12090 -28947 -28947 -0.00049527 -0.00073337 -0.00060956 70743 2024-05-07 20:13:37,221 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.157496 Performance: 68.219 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-07 20:13:48,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 108.56 -17373 11899 -29271 -29271 0 -0.00030478 -0.00072385 70954 2024-05-07 20:14:03,945 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.129784 Performance: 68.206 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-07 20:14:16,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 110.69 -16963 12132 -29095 -29095 -0.00049527 -0.00083814 -0.00038097 71234 2024-05-07 20:14:32,775 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.162420 Performance: 68.172 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 20:14:39,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 110.61 -16893 12123 -29017 -29017 -0.00060956 -0.00060956 -0.000781 71486 2024-05-07 20:14:55,460 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.145707 Performance: 68.197 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-07 20:15:02,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 110.15 -17074 12073 -29147 -29147 -0.00030478 -0.00030478 -0.00087624 71763 2024-05-07 20:15:18,382 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.148230 Performance: 68.221 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-07 20:15:25,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 109.91 -17207 12046 -29253 -29253 -0.00046669 -0.00059051 -0.00024763 72019 2024-05-07 20:15:41,769 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.149889 Performance: 68.239 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 20:15:51,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 109.53 -17226 12004 -29230 -29230 -0.00057146 -0.00057146 -0.00095243 72268 2024-05-07 20:16:07,125 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.155843 Performance: 68.239 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 20:16:15,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 111.19 -16803 12186 -28989 -28989 -0.00064766 -0.00091434 -0.00049527 72496 2024-05-07 20:16:31,558 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.155899 Performance: 68.247 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-07 20:16:37,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 109.76 -17233 12030 -29263 -29263 -0.00034764 -0.00060956 -0.00068575 72723 2024-05-07 20:16:52,761 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.157656 Performance: 68.287 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 20:17:12,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 109.3 -17125 11980 -29104 -29104 -0.00072385 -0.00076195 -0.00053336 72956 2024-05-07 20:17:28,045 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.159712 Performance: 68.192 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 20:17:48,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 109.05 -17141 11952 -29094 -29094 -0.00055241 -0.00034288 -0.00041907 73225 2024-05-07 20:18:05,247 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.155803 Performance: 68.081 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-07 20:18:12,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 109.78 -17132 12032 -29164 -29164 -0.00013334 -0.0007429 -0.00078576 73449 2024-05-07 20:18:31,612 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.149151 Performance: 68.072 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-07 20:18:55,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 110.74 -16852 12137 -28989 -28989 -0.00076195 -0.00032383 -0.00059051 73696 2024-05-07 20:19:10,968 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.152365 Performance: 67.942 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 20:19:19,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 109.97 -17144 12053 -29197 -29197 -0.00053336 -0.00064766 -0.00057146 73940 2024-05-07 20:19:35,609 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.148710 Performance: 67.949 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 20:19:43,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 108.87 -17075 11932 -29007 -29007 -0.00041907 -0.00059051 -0.00041907 74214 2024-05-07 20:20:00,035 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.150051 Performance: 67.958 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 20:20:08,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 109.94 -17044 12049 -29094 -29094 -0.00053336 -0.00072385 -0.00080005 74437 2024-05-07 20:20:24,501 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.135687 Performance: 67.967 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 20:20:35,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 108.29 -17164 11868 -29033 -29033 -0.0006667 -0.00099053 -0.00026668 74716 2024-05-07 20:20:50,311 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.131131 Performance: 67.964 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 20:21:16,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 109.74 -16934 12028 -28962 -28962 -0.00080005 -0.0007429 -0.00036193 74949 2024-05-07 20:21:31,668 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.159744 Performance: 67.819 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 20:21:56,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 111.13 -16874 12180 -29054 -29054 -0.00052384 -0.00043812 -0.00083814 75175 2024-05-07 20:22:12,335 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.149602 Performance: 67.681 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 20:22:28,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 110 -16891 12056 -28947 -28947 -0.00051431 -0.00060956 -0.00040002 75451 2024-05-07 20:22:44,126 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.156571 Performance: 67.625 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:22:50,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 111.32 -16521 12201 -28722 -28722 -0.00053336 -0.00076195 -0.0007429 75690 2024-05-07 20:23:06,136 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.156933 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:23:14,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 109.13 -16957 11961 -28918 -28918 -0.00057146 -0.00030478 -0.0003905 75925 2024-05-07 20:23:29,653 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.154621 Performance: 67.675 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:23:36,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 109.6 -17107 12012 -29120 -29120 -0.00064766 -0.00055717 -0.00028573 76169 2024-05-07 20:23:56,924 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.157891 Performance: 67.659 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:24:10,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 110.3 -17025 12089 -29114 -29114 -0.00072385 -0.0006667 -0.00059051 76422 2024-05-07 20:24:26,670 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.148511 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:24:38,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 111.94 -16775 12269 -29044 -29044 -0.0007048 -0.00068575 -0.00043812 76702 2024-05-07 20:24:52,890 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.157756 Performance: 67.616 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:24:59,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 110.57 -17130 12118 -29248 -29248 -0.00049527 -0.00079052 -0.00022858 76960 2024-05-07 20:25:14,895 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.156792 Performance: 67.648 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:25:28,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 111.11 -17072 12178 -29250 -29250 -0.00060956 -0.00032383 -0.00019049 77231 2024-05-07 20:25:43,945 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.166675 Performance: 67.617 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:25:55,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 110.27 -16999 12086 -29085 -29085 -0.00068575 -0.00028573 -0.00045717 77546 2024-05-07 20:26:10,521 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.141047 Performance: 67.608 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:26:23,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 110.11 -16677 12068 -28746 -28746 -0.00041907 -0.00062384 -0.00053336 77817 2024-05-07 20:26:43,135 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.146363 Performance: 67.547 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:26:59,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 110.88 -16758 12153 -28911 -28911 -0.00062861 -0.0006667 -0.00080005 78040 2024-05-07 20:27:15,187 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.165400 Performance: 67.491 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:27:21,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 109.43 -16852 11994 -28846 -28846 -0.00073337 -0.00083814 -0.00059051 78286 2024-05-07 20:27:37,926 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.157761 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:27:49,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 108.93 -16954 11939 -28892 -28892 -0.00068575 -0.00059051 -0.00040955 78566 2024-05-07 20:28:04,998 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.162998 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:28:14,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 109.25 -17256 11974 -29230 -29230 -0.00060956 -0.00080005 -0.00077147 78806 2024-05-07 20:28:29,956 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.160439 Performance: 67.508 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 20:28:36,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 109.65 -17245 12018 -29262 -29262 -0.00049527 -0.0007048 -0.00060956 79016 2024-05-07 20:28:51,681 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.161034 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:28:58,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 109.41 -17362 11992 -29353 -29353 -0.00080005 -0.00046193 -0.00061908 79298 2024-05-07 20:29:13,197 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.157089 Performance: 67.576 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 20:29:18,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 110.88 -17235 12152 -29387 -29387 -0.00061908 -0.00030478 -0.00076195 79532 2024-05-07 20:29:34,106 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.145859 Performance: 67.615 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:29:41,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 110.51 -17320 12112 -29431 -29431 -0.00054289 -0.0006667 -0.00083814 79791 2024-05-07 20:29:58,137 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.144352 Performance: 67.628 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 20:30:03,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 110.91 -17213 12156 -29369 -29369 -0.00057146 -0.00064766 -0.00059051 80048 2024-05-07 20:30:20,605 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.131907 Performance: 67.654 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:30:36,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 109.45 -17145 11996 -29142 -29142 -0.00029525 -0.00060956 -0.00047622 80261 2024-05-07 20:30:51,743 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.155559 Performance: 67.607 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:31:12,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 109.69 -17150 12022 -29172 -29172 -0.00055241 -0.00064766 -0.00086672 80518 2024-05-07 20:31:27,603 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.156381 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:31:36,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 110.12 -17085 12070 -29155 -29155 -0.0007048 -0.00064766 -0.00049527 80798 2024-05-07 20:31:52,546 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.159350 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:31:55,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 110.31 -17049 12090 -29139 -29139 -0.00064766 -0.00076195 -0.00080005 81048 2024-05-07 20:32:13,574 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.164099 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:32:21,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 108.66 -17375 11910 -29285 -29285 -0.00051431 -0.00068575 -0.00093339 81297 2024-05-07 20:32:36,986 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.148321 Performance: 67.582 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 20:32:44,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 109.9 -17029 12046 -29075 -29075 -0.00019049 -0.00064766 -0.00067623 81564 2024-05-07 20:32:59,938 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.151918 Performance: 67.604 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 20:33:06,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 110.57 -17151 12119 -29270 -29270 -0.00051431 -0.00082862 -0.00047622 81757 2024-05-07 20:33:24,039 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.157394 Performance: 67.616 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:33:30,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 109.94 -17093 12049 -29142 -29142 -0.00067623 -0.00049527 -0.00079528 81990 2024-05-07 20:33:45,567 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.154740 Performance: 67.649 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:33:52,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 110.61 -16954 12122 -29076 -29076 -0.00049527 -0.00015239 -0.00087624 82242 2024-05-07 20:34:08,258 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.150136 Performance: 67.673 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:34:18,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 110.99 -17013 12164 -29177 -29177 -0.00057146 -0.00020954 -0.00051431 82460 2024-05-07 20:34:33,838 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.158873 Performance: 67.672 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 20:34:38,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 110.24 -16898 12082 -28980 -28980 -0.00038097 -0.00020001 -0.00020954 82695 2024-05-07 20:34:53,642 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.147983 Performance: 67.719 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 20:35:03,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 111.63 -17089 12235 -29323 -29323 -0.00068575 -0.00053336 -0.00055241 82913 2024-05-07 20:35:18,575 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.147537 Performance: 67.724 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 20:35:37,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 109.7 -16874 12024 -28898 -28898 -0.00046669 -0.00050479 -0.00023811 83233 2024-05-07 20:35:53,038 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.150775 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:36:07,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 111.34 -16832 12203 -29036 -29036 -0.00015239 -0.00064766 -0.00053336 83464 2024-05-07 20:36:23,412 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.155143 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:36:27,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 110.39 -16769 12099 -28868 -28868 -0.00070956 -0.0007429 -0.00053336 83748 2024-05-07 20:36:43,420 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.168007 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 20:36:48,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 110.27 -16793 12086 -28879 -28879 -0.00055241 -0.00060956 -0.00034288 83987 2024-05-07 20:37:04,176 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.188579 Performance: 67.696 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-07 20:37:08,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 109.8 -16922 12034 -28955 -28955 -0.00068575 -0.00080005 -0.00050479 84263 2024-05-07 20:37:24,167 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.159172 Performance: 67.740 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 20:37:30,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 109.15 -17162 11963 -29125 -29125 -0.00055241 -0.00047622 -0.00038097 84502 2024-05-07 20:37:46,234 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.145706 Performance: 67.768 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 20:37:52,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 109.34 -17187 11983 -29171 -29171 -0.00053336 -0.00034288 -0.00034764 84785 2024-05-07 20:38:07,272 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.160260 Performance: 67.803 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:38:14,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 109.61 -17057 12013 -29070 -29070 -0.00045717 -0.00091434 -0.00017144 85006 2024-05-07 20:38:28,190 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.134002 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 20:38:39,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 111.32 -17035 12201 -29236 -29236 -0.00049527 -0.00034288 -0.00055241 85203 2024-05-07 20:38:55,140 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.139152 Performance: 67.828 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 20:39:02,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 110.39 -16873 12098 -28971 -28971 -0.00054289 -0.00064766 0 85510 2024-05-07 20:39:17,481 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.141590 Performance: 67.853 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 20:39:24,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 110.62 -16967 12124 -29091 -29091 -0.00045717 -0.00019049 -0.00060956 85739 2024-05-07 20:39:40,208 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.152705 Performance: 67.875 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 20:40:02,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 110.62 -16800 12124 -28925 -28925 -0.00055241 -0.00083814 -0.00060956 86004 2024-05-07 20:40:18,299 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.156731 Performance: 67.775 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 20:40:31,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 109.49 -17284 12000 -29285 -29285 -0.00032383 -0.00064766 -0.00030478 86237 2024-05-07 20:40:53,735 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.155637 Performance: 67.697 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-07 20:41:00,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 108.86 -16983 11931 -28914 -28914 -0.00068575 -0.00038097 -0.00022858 86544 2024-05-07 20:41:15,939 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.189925 Performance: 67.723 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 20:41:22,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 111.01 -17277 12167 -29443 -29443 -0.00038097 -0.00069528 -0.00036193 86711 2024-05-07 20:41:37,736 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.162654 Performance: 67.752 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 20:41:43,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 109.67 -17293 12020 -29313 -29313 -0.00011429 -0.00053336 -0.00045717 87007 2024-05-07 20:41:58,536 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.155269 Performance: 67.789 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 20:42:05,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 110.42 -17158 12102 -29260 -29260 -0.00041907 -0.00057146 -0.00060956 87279 2024-05-07 20:42:21,598 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.164586 Performance: 67.807 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:42:31,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 109.07 -16919 11954 -28873 -28873 -0.00064766 -0.00064766 -0.00055241 87512 2024-05-07 20:42:46,176 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.157669 Performance: 67.815 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:42:55,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 110.34 -16865 12093 -28958 -28958 -0.00038097 -0.00022858 1.9049e-05 87757 2024-05-07 20:43:10,199 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.145426 Performance: 67.826 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 20:43:18,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 111.94 -16709 12269 -28978 -28978 -0.00034288 -0.00047622 -0.00011429 88003 2024-05-07 20:43:33,833 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.148177 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 20:43:47,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 111.23 -17052 12191 -29243 -29243 -0.00019049 -0.00044764 -0.000781 88222 2024-05-07 20:44:03,097 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.164325 Performance: 67.811 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:44:14,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 109.12 -17190 11959 -29149 -29149 -0.00053336 -0.00083814 -0.00019049 88563 2024-05-07 20:44:29,293 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.149281 Performance: 67.805 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 20:45:22,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 110.61 -17031 12123 -29153 -29153 -0.00028573 -0.00030478 -0.00090481 88797 2024-05-07 20:45:37,923 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.149820 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:45:45,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 109.42 -17090 11993 -29083 -29083 -3.8097e-05 -0.00068575 -0.00068575 89018 2024-05-07 20:46:01,169 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.145162 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 20:46:06,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 109.72 -17238 12026 -29263 -29263 -0.00062861 -0.00060956 -0.00060956 89289 2024-05-07 20:46:22,381 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.152867 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 20:46:28,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 110.49 -17196 12110 -29306 -29306 -0.00022858 -0.00028573 -0.00032383 89538 2024-05-07 20:46:44,687 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.150532 Performance: 67.553 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:46:53,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 111.17 -16811 12184 -28996 -28996 -0.00041907 -0.00060956 -0.00049527 89862 2024-05-07 20:47:09,529 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.149529 Performance: 67.558 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:47:19,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 111.21 -16975 12188 -29163 -29163 -0.00065242 -0.00045717 -0.00040955 90072 2024-05-07 20:47:34,966 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.154173 Performance: 67.559 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:47:45,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 111.49 -16725 12219 -28944 -28944 -0.00045717 -0.00076195 -0.00028573 90365 2024-05-07 20:48:02,085 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.141754 Performance: 67.548 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:48:15,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 110.59 -17048 12120 -29169 -29169 -0.00030478 -0.00038097 -0.00045717 90598 2024-05-07 20:48:31,969 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.140584 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:48:38,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 110.3 -17176 12089 -29265 -29265 -0.00089529 -0.00089529 -0.000781 90864 2024-05-07 20:48:54,405 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.157924 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:49:12,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 109.54 -17156 12006 -29162 -29162 -0.00049527 -0.00041907 -0.00080957 91121 2024-05-07 20:49:36,491 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.154817 Performance: 67.417 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 20:49:57,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 111.17 -16955 12184 -29140 -29140 -0.00041907 -0.00062861 -0.00049527 91380 2024-05-07 20:50:13,670 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.156109 Performance: 67.333 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 20:50:19,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 108.9 -17494 11936 -29430 -29430 -0.00038097 -0.00060956 -0.00022858 91663 2024-05-07 20:50:36,064 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.157890 Performance: 67.357 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 20:50:42,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 110.29 -16971 12088 -29059 -29059 -0.00047622 -0.00080005 -0.00041907 91902 2024-05-07 20:50:58,424 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.149618 Performance: 67.381 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 20:51:06,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 109.58 -17175 12010 -29186 -29186 -0.00045717 -0.00085719 -0.00060956 92153 2024-05-07 20:51:21,583 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.151572 Performance: 67.399 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:51:26,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 108.07 -17243 11845 -29088 -29088 -0.00072385 -0.00053336 -0.00053336 92441 2024-05-07 20:51:42,421 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.163922 Performance: 67.434 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:51:49,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 107.15 -17242 11744 -28986 -28986 -0.00060956 -0.00089529 -0.00041907 92723 2024-05-07 20:52:05,364 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.150954 Performance: 67.453 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:52:10,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 110.13 -16767 12070 -28837 -28837 -0.00053336 -0.00041907 -0.00057146 92966 2024-05-07 20:52:26,430 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.164086 Performance: 67.486 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:52:31,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 108.93 -17064 11938 -29002 -29002 -0.00083814 -0.0007048 -0.00076195 93255 2024-05-07 20:52:47,243 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.146220 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:52:52,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 111.18 -16921 12185 -29106 -29106 -0.00064766 -0.00011429 -0.00038097 93521 2024-05-07 20:53:08,688 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.147012 Performance: 67.551 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:53:14,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 111.46 -16795 12216 -29011 -29011 -0.00043812 -0.00045717 -0.00025716 93784 2024-05-07 20:53:32,240 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.146498 Performance: 67.565 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:53:55,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 111.11 -17012 12177 -29189 -29189 -0.0005667 -0.00062861 -0.00060956 94054 2024-05-07 20:54:11,211 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.157791 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:54:28,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 112.41 -16719 12321 -29040 -29040 -0.00068575 -0.00065718 -0.00022858 94260 2024-05-07 20:54:47,334 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.154580 Performance: 67.394 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 20:54:53,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 109.87 -17026 12042 -29068 -29068 -0.00024763 -0.0003524 -0.00024763 94512 2024-05-07 20:55:09,229 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.159397 Performance: 67.421 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 20:55:15,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 109.82 -17039 12037 -29076 -29076 -0.0006048 -0.0007429 -0.00043812 94736 2024-05-07 20:55:30,662 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.152047 Performance: 67.451 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 20:55:36,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 110.67 -17047 12129 -29176 -29176 -0.00060956 -0.000781 -0.00032383 94968 2024-05-07 20:55:51,850 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.148076 Performance: 67.482 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 20:55:56,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 109.39 -17107 11989 -29096 -29096 -0.00038097 -0.00049527 -0.00020954 95176 2024-05-07 20:56:13,081 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.155225 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 20:56:19,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 108.39 -17003 11880 -28882 -28882 -0.0006048 -0.00073337 -0.00087624 95456 2024-05-07 20:56:34,870 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.155660 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:56:40,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 110.96 -16814 12161 -28975 -28975 -0.00053336 -0.00048574 -0.00024763 95733 2024-05-07 20:56:56,496 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.153168 Performance: 67.568 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 20:57:03,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 111.04 -16526 12170 -28697 -28697 -0.00051431 -0.00068575 -0.00064766 96000 2024-05-07 20:57:19,349 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.147578 Performance: 67.587 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 20:57:24,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 110.04 -16960 12060 -29020 -29020 -0.00068575 -0.0004286 -0.00076195 96236 2024-05-07 20:57:41,385 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.154271 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:57:49,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 111.45 -16849 12215 -29063 -29063 -0.00028573 -0.00060956 -0.00081909 96476 2024-05-07 20:58:05,392 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.151727 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 20:58:26,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 110.47 -17015 12108 -29123 -29123 -0.00049527 -0.00068575 -0.00080005 96656 2024-05-07 20:58:42,809 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.166557 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 20:59:04,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 108.23 -17222 11862 -29084 -29084 -0.00028573 -0.00047622 -0.00036193 96945 2024-05-07 20:59:20,208 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.160141 Performance: 67.458 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:59:26,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 109.36 -16722 11986 -28708 -28708 -0.00032383 -0.00063813 -0.00068575 97292 2024-05-07 20:59:44,240 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.150939 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 20:59:52,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 110.07 -17139 12064 -29203 -29203 -0.00057146 -0.00080957 -0.00051431 97498 2024-05-07 21:00:09,453 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.159438 Performance: 67.471 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:00:16,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 108.4 -17181 11881 -29061 -29061 0.00022382 -0.00040002 -0.00059051 97717 2024-05-07 21:00:31,334 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.157319 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:00:39,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 111.89 -16866 12263 -29129 -29129 0.00011429 -0.00047622 -0.00038097 98014 2024-05-07 21:00:54,461 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.156004 Performance: 67.514 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:01:02,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 108.87 -17186 11932 -29118 -29118 -0.00030478 -0.00034288 -0.00064766 98259 2024-05-07 21:01:17,643 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.153167 Performance: 67.531 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:01:25,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 110.06 -17052 12063 -29115 -29115 -0.00022858 -0.00059051 -0.00032383 98525 2024-05-07 21:01:40,450 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.151206 Performance: 67.550 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:01:54,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 109.54 -17133 12006 -29139 -29139 -0.0003143 -0.00028573 -0.00062861 98785 2024-05-07 21:02:08,972 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.164810 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:02:15,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 110.93 -16723 12158 -28881 -28881 -0.00022858 -0.00043812 -0.00081909 99047 2024-05-07 21:02:30,747 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.151481 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:02:45,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 111.84 -16609 12258 -28867 -28867 -0.00022858 -0.00087624 -0.00049527 99250 2024-05-07 21:03:01,450 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.175339 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:03:15,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 110.93 -16884 12158 -29042 -29042 -0.00038097 -0.00052384 -0.00024763 99506 2024-05-07 21:03:36,115 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.150048 Performance: 67.459 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:03:44,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 110.99 -16935 12164 -29100 -29100 -0.00041907 -0.00050479 -0.00040955 99701 2024-05-07 21:04:00,664 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.150154 Performance: 67.467 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:04:13,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 111.22 -16628 12190 -28818 -28818 -0.00036193 -0.00064766 -0.0007048 99954 2024-05-07 21:04:28,799 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.154924 Performance: 67.450 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:04:33,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 110.42 -16827 12102 -28929 -28929 -0.00060956 -0.00064766 -0.00092386 1.0024e+05 2024-05-07 21:04:50,322 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.138934 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:04:58,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 110.31 -16870 12090 -28960 -28960 -0.00040002 -0.00059051 -0.00057146 1.0045e+05 2024-05-07 21:05:13,114 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.149257 Performance: 67.496 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:05:20,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 109.88 -17120 12043 -29163 -29163 -0.00049527 -0.00067623 -0.00060956 1.0071e+05 2024-05-07 21:05:35,747 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.140323 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:05:42,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 110.84 -17064 12148 -29212 -29212 -0.0004286 -0.00064766 -0.00041907 1.0094e+05 2024-05-07 21:05:57,604 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.153091 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:06:04,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 110.9 -17117 12154 -29272 -29272 -0.00049527 -0.00068575 -0.00095243 1.0117e+05 2024-05-07 21:06:20,335 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.155705 Performance: 67.560 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:06:25,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 109.24 -17060 11973 -29033 -29033 -0.00040002 -0.00083814 -0.00036193 1.0148e+05 2024-05-07 21:06:41,387 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.142906 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:06:47,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 109.43 -17141 11994 -29135 -29135 -0.00049527 -0.00072385 -0.00051431 1.0166e+05 2024-05-07 21:07:03,656 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.136406 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:07:29,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 112.93 -16700 12378 -29078 -29078 -0.00041907 -0.00068575 -0.00086672 1.0193e+05 2024-05-07 21:07:45,663 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.155566 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:08:01,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 110.98 -17004 12163 -29167 -29167 -0.00041907 -0.00055241 -0.00022858 1.0216e+05 2024-05-07 21:08:21,675 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.148590 Performance: 67.434 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:08:29,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 110.36 -17314 12096 -29410 -29410 -0.00051431 -0.00019049 -0.00063813 1.0241e+05 2024-05-07 21:08:45,377 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.161420 Performance: 67.447 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:08:50,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 109.76 -16873 12030 -28903 -28903 -0.00032383 -0.00087624 -0.00026668 1.0273e+05 2024-05-07 21:09:07,453 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.151743 Performance: 67.470 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:09:16,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 109.72 -17248 12025 -29273 -29273 -0.00072385 -0.00065718 -0.00056194 1.0294e+05 2024-05-07 21:09:31,628 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.142434 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:09:37,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 109.55 -17100 12007 -29107 -29107 -0.00095243 -0.00047622 -0.00045717 1.032e+05 2024-05-07 21:09:53,134 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.143979 Performance: 67.506 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 21:09:59,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 110.27 -16949 12086 -29035 -29035 -0.0003143 -0.00062861 -0.00053336 1.0339e+05 2024-05-07 21:10:15,327 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.135116 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:10:33,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 110.05 -17074 12062 -29136 -29136 -0.00057146 -0.00034288 -0.00047622 1.0362e+05 2024-05-07 21:10:49,042 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.154667 Performance: 67.476 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:10:55,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 109.16 -17097 11964 -29061 -29061 -0.00022858 -0.00045717 -0.00045717 1.0394e+05 2024-05-07 21:11:11,134 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.148832 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:11:16,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 109.35 -17314 11985 -29298 -29298 -0.00057146 -0.0006667 -0.0010667 1.0412e+05 2024-05-07 21:11:32,436 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.142429 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:11:37,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 109.42 -17383 11992 -29375 -29375 -0.00060956 -0.00026668 -0.00051431 1.0432e+05 2024-05-07 21:11:54,065 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.152792 Performance: 67.552 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:12:13,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 111.38 -16879 12208 -29086 -29086 -0.00013334 -0.00017144 -0.00045717 1.0463e+05 2024-05-07 21:12:28,771 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.156620 Performance: 67.493 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:12:49,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 110.15 -16977 12072 -29050 -29050 -0.0006667 -0.00038097 -0.00057146 1.0485e+05 2024-05-07 21:13:05,934 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.191518 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:13:20,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 109.82 -17044 12037 -29081 -29081 -0.00051431 -0.00030478 -0.00068575 1.0506e+05 2024-05-07 21:13:35,537 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.154178 Performance: 67.394 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:13:43,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 110.38 -16815 12098 -28913 -28913 -0.00060956 -0.00077147 -0.00036193 1.0535e+05 2024-05-07 21:13:58,683 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.157619 Performance: 67.410 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:14:05,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 110.05 -16813 12062 -28875 -28875 -0.000781 -0.00026668 -0.00068575 1.0556e+05 2024-05-07 21:14:20,983 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.149735 Performance: 67.431 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:14:30,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 111.73 -16394 12245 -28639 -28639 -0.00060956 -0.00045241 -0.00068575 1.0588e+05 2024-05-07 21:14:46,911 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.165615 Performance: 67.429 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:14:53,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 109.99 -16661 12055 -28716 -28716 -0.00034288 -0.00095243 -0.00060956 1.0614e+05 2024-05-07 21:15:09,106 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.173581 Performance: 67.451 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:15:14,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 111.28 -16999 12197 -29196 -29196 -0.00079052 -0.00085719 -0.00049527 1.0637e+05 2024-05-07 21:15:29,874 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.164648 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:15:36,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 110.11 -16620 12068 -28688 -28688 -0.00022858 -0.00024763 -0.00087624 1.0666e+05 2024-05-07 21:15:51,410 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.171597 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 21:15:57,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 111.32 -16882 12201 -29083 -29083 -0.00080005 -0.00053336 -0.00081909 1.0691e+05 2024-05-07 21:16:12,673 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.149470 Performance: 67.534 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:16:26,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 110.18 -16899 12076 -28975 -28975 -0.00013334 -0.00080005 -0.0003905 1.0715e+05 2024-05-07 21:16:41,899 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.151794 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:16:59,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 109.71 -16846 12025 -28871 -28871 -0.00048574 -0.00068575 -0.00085719 1.0742e+05 2024-05-07 21:17:14,310 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.146651 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:17:26,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 111.46 -16928 12217 -29144 -29144 -0.00034288 -0.00076195 -0.00076195 1.0768e+05 2024-05-07 21:17:41,968 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.151910 Performance: 67.456 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:17:48,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 111.68 -16918 12241 -29159 -29159 -0.00076195 -0.00024763 -0.00036193 1.0792e+05 2024-05-07 21:18:03,839 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.140351 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:18:10,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 109.07 -17399 11955 -29353 -29353 -0.00045717 -0.00079052 -0.00093339 1.0819e+05 2024-05-07 21:18:26,871 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.145106 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:18:32,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 110.34 -16941 12094 -29035 -29035 -0.00026668 -0.00064766 -0.00054765 1.0846e+05 2024-05-07 21:18:47,643 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.160136 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:18:55,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 110.19 -17005 12077 -29081 -29081 -0.00060003 -0.00060956 -0.00041907 1.0872e+05 2024-05-07 21:19:11,035 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.157612 Performance: 67.539 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:19:16,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 109.29 -17310 11979 -29288 -29288 -0.00062861 -0.00049527 -0.00038097 1.0894e+05 2024-05-07 21:19:32,699 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.155628 Performance: 67.563 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:19:38,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 110.23 -17108 12081 -29189 -29189 -0.00092862 -0.00030478 -0.00080005 1.0927e+05 2024-05-07 21:19:53,890 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.180884 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:19:59,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 108.77 -17217 11921 -29138 -29138 -0.00047622 -0.00068575 -0.00041907 1.0955e+05 2024-05-07 21:20:14,185 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.165948 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:20:31,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 109.27 -17382 11976 -29358 -29358 -0.00054289 -0.00051431 -0.00095243 1.0977e+05 2024-05-07 21:20:47,643 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.166642 Performance: 67.574 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:21:01,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 110.7 -17167 12133 -29300 -29300 -0.00040002 -0.00022858 -0.0010286 1.1008e+05 2024-05-07 21:21:17,079 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.134802 Performance: 67.550 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:21:35,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 108.9 -17039 11936 -28975 -28975 -0.0004286 -0.00023811 -0.00091434 1.1036e+05 2024-05-07 21:21:50,394 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.167872 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:22:00,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 109.13 -17407 11961 -29368 -29368 -0.00060956 -0.00062861 -0.00041907 1.106e+05 2024-05-07 21:22:17,351 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.171674 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:22:23,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 108.97 -17175 11944 -29119 -29119 -0.00081909 -0.00029525 -0.00041907 1.1088e+05 2024-05-07 21:22:38,458 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.161247 Performance: 67.522 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:22:48,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 110.08 -16961 12065 -29026 -29026 -0.00064766 -0.00051431 -0.00086672 1.1118e+05 2024-05-07 21:23:03,619 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.158476 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:23:11,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 110.74 -17162 12137 -29299 -29299 -0.00053336 -0.00028573 -0.00083814 1.114e+05 2024-05-07 21:23:26,143 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.143350 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:24:03,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 110.04 -17207 12060 -29268 -29268 -0.00071433 -0.00043812 -0.00053336 1.1166e+05 2024-05-07 21:24:18,809 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.147063 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 21:24:25,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 109.9 -17068 12046 -29113 -29113 -0.00034288 -0.00053336 -0.00060956 1.1191e+05 2024-05-07 21:24:42,612 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.155778 Performance: 67.391 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:24:48,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 109.71 -16808 12024 -28832 -28832 -0.00060956 -0.00038097 -0.00076195 1.1222e+05 2024-05-07 21:25:03,579 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.147540 Performance: 67.419 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:25:08,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 110.96 -16902 12161 -29064 -29064 -0.00064766 -0.00023811 -0.00034288 1.1246e+05 2024-05-07 21:25:24,883 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.150087 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:25:45,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 109.05 -17220 11952 -29172 -29172 -0.00043812 -0.00043812 -0.00034288 1.127e+05 2024-05-07 21:26:01,460 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.147623 Performance: 67.380 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 21:26:32,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 108.96 -17243 11942 -29186 -29186 -0.00062861 -0.00040002 -0.00060956 1.1297e+05 2024-05-07 21:26:48,312 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.159782 Performance: 67.254 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 21:26:56,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 110.7 -16915 12132 -29047 -29047 -0.00022858 -0.00041907 -0.00053336 1.1327e+05 2024-05-07 21:27:12,202 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.155091 Performance: 67.265 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 21:27:22,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 108.93 -17360 11939 -29298 -29298 -0.00076195 -0.00060956 -0.00089529 1.1348e+05 2024-05-07 21:27:38,121 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.160679 Performance: 67.264 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 21:27:43,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 110.01 -17134 12057 -29191 -29191 -0.00040002 -0.00041907 -0.00053336 1.1371e+05 2024-05-07 21:27:59,636 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.154274 Performance: 67.288 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-07 21:28:04,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 109.45 -17143 11996 -29139 -29139 -0.00043812 -0.00034288 -0.00093339 1.1397e+05 2024-05-07 21:28:21,007 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.161479 Performance: 67.314 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-07 21:28:28,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 110.68 -16835 12131 -28965 -28965 -0.00019049 -7.6195e-05 -0.00024763 1.1426e+05 2024-05-07 21:28:42,700 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.147179 Performance: 67.337 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 21:28:47,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 110.89 -17009 12154 -29163 -29163 -0.00080005 -0.00013334 -0.00070004 1.145e+05 2024-05-07 21:29:03,460 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.143807 Performance: 67.365 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 21:29:09,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 110.86 -16767 12150 -28917 -28917 -0.00062861 -0.00019049 -0.00041907 1.1477e+05 2024-05-07 21:29:25,172 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.138491 Performance: 67.388 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:29:30,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 111.14 -16675 12181 -28856 -28856 -0.00030478 -0.00053813 -0.00034288 1.1498e+05 2024-05-07 21:29:45,928 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.189464 Performance: 67.417 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:29:51,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 109.58 -16862 12010 -28871 -28871 -0.00052384 -0.0006667 -0.00056194 1.1523e+05 2024-05-07 21:30:06,758 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.142931 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:30:26,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 110.01 -17239 12058 -29297 -29297 -0.00085719 -0.00045717 -0.00068575 1.1543e+05 2024-05-07 21:30:42,936 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.147072 Performance: 67.384 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:30:59,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 111.16 -16734 12183 -28917 -28917 -0.00076195 -0.00030478 -0.00051431 1.1572e+05 2024-05-07 21:31:15,000 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.153634 Performance: 67.346 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 21:31:20,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 109.59 -16947 12011 -28958 -28958 -0.00045717 -0.00062861 -0.00045717 1.1597e+05 2024-05-07 21:31:36,129 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.154218 Performance: 67.373 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-07 21:31:39,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 110.6 -16955 12122 -29077 -29077 -0.00043812 -0.00095243 -0.00015715 1.162e+05 2024-05-07 21:31:56,531 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.157149 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:32:01,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 110.45 -16740 12106 -28845 -28845 -0.00047622 -0.00045717 -0.00080005 1.165e+05 2024-05-07 21:32:17,603 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.158141 Performance: 67.429 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:32:21,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 110.18 -17094 12075 -29169 -29169 -0.00049527 -0.00060956 -0.00080005 1.1671e+05 2024-05-07 21:32:39,008 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.139882 Performance: 67.453 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:32:44,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 109.37 -17127 11987 -29113 -29113 -0.00064766 -0.0003143 -0.00071433 1.1694e+05 2024-05-07 21:32:59,820 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.148399 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:33:07,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 112.11 -16673 12288 -28961 -28961 -0.00041907 -0.00057146 -0.00095243 1.1726e+05 2024-05-07 21:33:22,585 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.150334 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:33:31,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 110.49 -16832 12110 -28942 -28942 -0.00038097 -0.00087624 -0.00026668 1.1747e+05 2024-05-07 21:33:47,320 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.142721 Performance: 67.502 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:33:59,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 110.55 -16868 12117 -28985 -28985 -0.00055241 -0.00060956 -0.00068575 1.1775e+05 2024-05-07 21:34:15,082 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.171039 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:34:21,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 108.17 -17067 11856 -28923 -28923 -0.00036193 -0.0006048 -0.00053336 1.1797e+05 2024-05-07 21:34:36,736 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.155448 Performance: 67.512 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:34:58,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 111.24 -17042 12192 -29234 -29234 -0.00060956 -0.00072385 -0.00069528 1.1819e+05 2024-05-07 21:35:14,936 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.156466 Performance: 67.441 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:35:33,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 109.79 -17042 12033 -29075 -29075 -0.00022858 -0.00015239 -0.00069528 1.1848e+05 2024-05-07 21:35:48,624 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.152171 Performance: 67.395 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 21:35:56,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 109.01 -16961 11948 -28909 -28909 -0.00038097 -0.00037145 -0.00055241 1.1872e+05 2024-05-07 21:36:11,318 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.153726 Performance: 67.412 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:36:19,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 110.17 -16699 12074 -28774 -28774 -0.00051431 -0.00054289 -0.00053336 1.1902e+05 2024-05-07 21:36:35,096 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.154192 Performance: 67.422 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:36:43,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 110.54 -16729 12115 -28844 -28844 -0.00030478 -0.00080005 -0.00055241 1.1925e+05 2024-05-07 21:36:58,649 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.144232 Performance: 67.434 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:37:06,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 110.43 -16896 12103 -29000 -29000 -0.00060003 -0.00036193 -0.00047622 1.1949e+05 2024-05-07 21:37:22,357 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.155482 Performance: 67.445 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:37:30,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 110.23 -17287 12081 -29368 -29368 -0.00089529 -0.00038097 -0.00041907 1.197e+05 2024-05-07 21:37:46,170 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.159011 Performance: 67.455 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:37:52,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 110.32 -16881 12092 -28973 -28973 -0.00060956 -0.00090481 -0.00060956 1.2002e+05 2024-05-07 21:38:07,912 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.151984 Performance: 67.476 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:38:13,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 110.4 -16968 12100 -29068 -29068 -0.00038097 -0.00032383 -0.00049527 1.2025e+05 2024-05-07 21:38:30,358 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.154391 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:38:37,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 108.4 -16931 11881 -28812 -28812 -0.00047622 -0.00069528 -0.00067623 1.2052e+05 2024-05-07 21:38:53,080 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.145320 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 21:39:04,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 110.16 -17134 12074 -29208 -29208 -0.00057146 -0.00069528 -0.00059051 1.2074e+05 2024-05-07 21:39:21,327 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.167550 Performance: 67.495 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:39:29,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 109.84 -17059 12038 -29097 -29097 -0.00068575 -0.00064766 -0.00051431 1.2095e+05 2024-05-07 21:39:46,320 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.145963 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:39:56,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 111.17 -16841 12184 -29025 -29025 -0.00038097 -0.00080005 -0.00030478 1.2123e+05 2024-05-07 21:40:11,943 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.151001 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:40:19,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 111.09 -17149 12175 -29325 -29325 -0.00076195 -0.00043812 -0.00076195 1.215e+05 2024-05-07 21:40:36,090 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.151057 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-07 21:40:44,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 109.32 -16879 11982 -28861 -28861 -0.00050479 -0.00076195 -0.00047622 1.2178e+05 2024-05-07 21:41:00,166 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.140816 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:41:06,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 110.31 -16762 12090 -28853 -28853 -0.00049527 -0.00036193 -0.00030478 1.2205e+05 2024-05-07 21:41:22,343 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.154430 Performance: 67.534 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:41:46,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 109.58 -16990 12010 -29000 -29000 0 -0.00072385 -0.00072385 1.2228e+05 2024-05-07 21:42:01,496 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.134527 Performance: 67.459 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:42:20,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 110.65 -16941 12127 -29068 -29068 -0.00045717 -0.00099053 -0.00053336 1.2253e+05 2024-05-07 21:42:35,203 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.145726 Performance: 67.415 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:42:45,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 110.64 -17021 12127 -29147 -29147 -0.00075242 -0.00038097 -0.00041907 1.2273e+05 2024-05-07 21:43:00,866 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.160897 Performance: 67.415 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 21:43:05,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 110.18 -17133 12076 -29209 -29209 -0.00026668 -0.00064766 -0.00071909 1.2297e+05 2024-05-07 21:43:23,156 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.146049 Performance: 67.433 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-07 21:43:30,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 110.61 -17022 12123 -29146 -29146 -0.00040002 -0.00091434 -0.00053336 1.2324e+05 2024-05-07 21:43:46,005 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.155350 Performance: 67.448 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-07 21:43:53,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 111.03 -17031 12169 -29200 -29200 -0.00022858 -0.00054289 -0.00021906 1.2345e+05 2024-05-07 21:44:09,646 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.136630 Performance: 67.459 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:44:15,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 109.48 -17300 11999 -29299 -29299 -0.00053336 3.8097e-05 -0.00077147 1.2361e+05 2024-05-07 21:44:31,908 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.148364 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:44:39,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 111.71 -17024 12244 -29268 -29268 -0.00041907 -0.00068575 -0.00089529 1.2389e+05 2024-05-07 21:44:54,747 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.151261 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:45:02,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 110.75 -17123 12138 -29261 -29261 -0.00045717 -0.00050479 -0.00080005 1.2413e+05 2024-05-07 21:45:18,215 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.159513 Performance: 67.504 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:45:23,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 111.73 -16898 12246 -29144 -29144 -0.00050479 -0.00060956 -0.00015239 1.2434e+05 2024-05-07 21:45:39,528 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.160065 Performance: 67.527 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 21:45:50,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 109.38 -17463 11988 -29451 -29451 -0.00036193 -0.00028573 -0.00076195 1.2458e+05 2024-05-07 21:46:09,855 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.157683 Performance: 67.501 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:46:28,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 111.18 -17147 12186 -29333 -29333 -0.0007048 -0.00076195 -0.00072385 1.2485e+05 2024-05-07 21:46:44,027 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.156124 Performance: 67.455 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:46:53,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 110.59 -17137 12121 -29258 -29258 -0.00049527 -0.0006667 -0.00081909 1.2511e+05 2024-05-07 21:47:09,644 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.156185 Performance: 67.455 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 21:47:14,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 110.59 -17142 12121 -29263 -29263 -0.00072385 -0.00036193 -0.00045717 1.2529e+05 2024-05-07 21:47:30,817 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.169992 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-07 21:47:36,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 109.18 -17484 11966 -29450 -29450 -0.00043812 -0.00068575 -0.00053336 1.2555e+05 2024-05-07 21:47:52,929 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.174237 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-07 21:47:58,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 110.42 -17237 12102 -29339 -29339 -0.00051431 -0.00077147 -0.00064766 1.2581e+05 2024-05-07 21:48:14,814 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.159917 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 21:48:20,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 109.01 -17256 11948 -29204 -29204 -0.00051431 -0.00049527 -0.00059051 1.2604e+05 2024-05-07 21:48:35,814 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.163295 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 21:48:41,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 110.7 -17245 12132 -29377 -29377 -0.00043812 -0.00052384 -0.00041907 1.2635e+05 2024-05-07 21:48:56,917 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.165902 Performance: 67.566 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:49:02,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 110.02 -17195 12058 -29253 -29253 -0.00047622 -0.00072385 -0.00034288 1.2659e+05 2024-05-07 21:49:18,144 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.155331 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:49:25,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 111.61 -17047 12232 -29279 -29279 -0.00076195 -0.00029525 -0.00045717 1.2685e+05 2024-05-07 21:49:40,306 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.154303 Performance: 67.607 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 21:49:44,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 110.19 -17410 12077 -29487 -29487 -0.00037145 -0.00022858 -0.00041907 1.2708e+05 2024-05-07 21:50:01,761 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.149269 Performance: 67.629 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 21:50:08,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 110.27 -17242 12085 -29328 -29328 -0.00041907 -0.00072385 -0.000781 1.2731e+05 2024-05-07 21:50:23,342 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.144928 Performance: 67.650 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 21:50:39,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 110.75 -17176 12139 -29314 -29314 -0.00068575 -0.00099053 -0.00080005 1.2757e+05 2024-05-07 21:50:54,709 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.148825 Performance: 67.619 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:51:14,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 110.73 -16977 12136 -29113 -29113 -0.00091434 -0.00019049 -0.00049527 1.2789e+05 2024-05-07 21:51:29,805 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.165610 Performance: 67.569 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 21:51:37,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 108.87 -17267 11932 -29199 -29199 -0.00049527 -0.00054289 -0.00064766 1.2815e+05 2024-05-07 21:51:53,058 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.153624 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 21:51:59,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 110.75 -17101 12138 -29239 -29239 0.00015239 -0.00018572 -0.00053813 1.2841e+05 2024-05-07 21:52:15,203 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.152178 Performance: 67.599 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 21:52:20,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 109.5 -17613 12001 -29614 -29614 -0.00064766 -0.00064766 -0.00017144 1.2862e+05 2024-05-07 21:52:36,108 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.157737 Performance: 67.623 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-07 21:52:42,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 110.14 -17102 12072 -29174 -29174 -0.00049527 -0.00068575 -0.00053336 1.289e+05 2024-05-07 21:52:57,136 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.132787 Performance: 67.647 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-07 21:53:02,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 109.9 -17305 12045 -29350 -29350 -0.00059051 -0.00075242 -0.00040002 1.2919e+05 2024-05-07 21:53:18,841 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.146043 Performance: 67.667 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-07 21:53:24,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 110.06 -17246 12063 -29309 -29309 -0.0006667 -0.00067623 -0.00038097 1.2947e+05 2024-05-07 21:53:40,303 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.152957 Performance: 67.688 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 21:53:48,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 110.67 -16951 12129 -29081 -29081 -0.00051431 -0.00064766 -0.00076195 1.2968e+05 2024-05-07 21:54:04,049 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.157785 Performance: 67.697 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-07 21:54:09,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 108.85 -17278 11930 -29208 -29208 -0.00068575 -0.00038097 -0.00011429 1.2996e+05 2024-05-07 21:54:25,285 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.156559 Performance: 67.720 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 21:54:30,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 109.82 -16859 12037 -28895 -28895 -0.00064766 -0.00053336 -0.00087624 1.3019e+05 2024-05-07 21:54:46,474 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.157168 Performance: 67.742 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 21:55:01,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 109.66 -17176 12019 -29195 -29195 -0.00049527 -0.00045717 -0.00060956 1.3044e+05 2024-05-07 21:55:17,265 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.164947 Performance: 67.715 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 21:55:33,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 110.55 -17063 12117 -29180 -29180 -0.00068575 -0.00057146 -0.00016191 1.3071e+05 2024-05-07 21:55:49,729 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.158726 Performance: 67.679 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 21:55:59,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 111.18 -16950 12186 -29135 -29135 -0.0007048 -0.00085719 -0.00038097 1.3099e+05 2024-05-07 21:56:15,377 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.155392 Performance: 67.678 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 21:56:21,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 110.27 -17017 12085 -29103 -29103 -0.00026668 -0.00030478 -0.00043812 1.3129e+05 2024-05-07 21:56:36,629 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.149170 Performance: 67.700 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-07 21:56:42,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 111.07 -16985 12174 -29159 -29159 -0.00088576 -0.00064766 -0.00080005 1.3159e+05 2024-05-07 21:56:58,132 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.147487 Performance: 67.721 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 21:57:04,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 109.64 -17007 12017 -29024 -29024 -0.00045241 -0.00060956 -0.00057146 1.3183e+05 2024-05-07 21:57:20,964 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.162866 Performance: 67.735 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 21:57:27,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 109.86 -17173 12041 -29214 -29214 -0.00076195 -0.00038097 -0.00015239 1.3209e+05 2024-05-07 21:57:42,782 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.150720 Performance: 67.754 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 21:57:48,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 111.67 -16882 12239 -29121 -29121 -0.00055241 -0.00065718 -0.00045717 1.3232e+05 2024-05-07 21:58:04,647 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.157448 Performance: 67.772 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 21:58:10,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 110.8 -17149 12144 -29293 -29293 -0.0007048 -0.00019049 -0.00053336 1.3258e+05 2024-05-07 21:58:25,961 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.194138 Performance: 67.793 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 21:58:34,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 110.54 -17206 12115 -29322 -29322 -0.00062861 -0.00064766 -0.00020954 1.3287e+05 2024-05-07 21:58:49,692 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.160662 Performance: 67.802 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 21:58:56,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 111.06 -17112 12173 -29285 -29285 -0.0007429 -0.00030478 -0.00060956 1.3304e+05 2024-05-07 21:59:11,902 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.140071 Performance: 67.819 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 21:59:18,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 110.4 -17266 12100 -29366 -29366 -0.00053336 -0.00085719 -0.00045717 1.3331e+05 2024-05-07 21:59:32,838 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.132365 Performance: 67.842 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 21:59:58,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 110.46 -17255 12106 -29361 -29361 -0.00067147 -0.00064766 -0.00064766 1.3357e+05 2024-05-07 22:00:13,152 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.152659 Performance: 67.767 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:00:32,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 111.49 -16820 12219 -29039 -29039 -0.00028573 -0.00069528 -0.00048098 1.3383e+05 2024-05-07 22:00:48,290 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.133902 Performance: 67.718 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 22:00:53,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 108.98 -17183 11945 -29128 -29128 -0.00053336 -0.0005667 -0.00050479 1.3409e+05 2024-05-07 22:01:09,834 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.145528 Performance: 67.738 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 22:01:16,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 109.69 -16990 12022 -29012 -29012 -0.00064766 -0.00068575 -0.00059527 1.3434e+05 2024-05-07 22:01:31,879 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.138283 Performance: 67.756 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:01:36,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 110.65 -16801 12127 -28928 -28928 -0.00060003 -0.00080005 -0.00053336 1.3463e+05 2024-05-07 22:01:53,447 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.138362 Performance: 67.776 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:01:59,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 109.35 -17272 11985 -29257 -29257 -0.00028573 -0.00044764 -0.00072385 1.3491e+05 2024-05-07 22:02:16,037 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.156182 Performance: 67.790 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:02:23,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 111.17 -17152 12185 -29337 -29337 -0.00053336 -0.00059051 -0.00060956 1.3518e+05 2024-05-07 22:02:38,694 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.163711 Performance: 67.804 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:02:44,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 108.96 -17413 11942 -29355 -29355 -0.0004286 -0.00059051 -0.00068575 1.3539e+05 2024-05-07 22:02:59,595 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.149381 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:03:04,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 109.46 -16912 11997 -28909 -28909 -0.0006667 -0.00089529 -0.00049527 1.3563e+05 2024-05-07 22:03:19,827 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.148369 Performance: 67.853 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:03:25,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 109.7 -17371 12024 -29395 -29395 -0.00041907 -0.00061908 -0.000781 1.358e+05 2024-05-07 22:03:41,122 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.148131 Performance: 67.874 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:03:47,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 110.49 -17084 12110 -29194 -29194 -0.00034288 -0.0007048 -0.00013334 1.3614e+05 2024-05-07 22:04:03,043 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.141409 Performance: 67.892 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 22:04:23,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 109.99 -17096 12055 -29152 -29152 -0.00038097 -0.00083814 -0.00051431 1.3639e+05 2024-05-07 22:04:38,896 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.143048 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:05:00,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 111.16 -16991 12183 -29174 -29174 -0.00060956 -0.00032383 -0.00053336 1.366e+05 2024-05-07 22:05:16,585 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.160040 Performance: 67.780 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:05:22,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 111.61 -17141 12233 -29374 -29374 -0.00079052 -0.00061908 -0.00043812 1.3687e+05 2024-05-07 22:05:37,886 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.151505 Performance: 67.800 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:05:42,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 109.74 -17327 12028 -29355 -29355 -0.00080005 -0.00063813 -0.00046669 1.3717e+05 2024-05-07 22:05:59,254 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.145290 Performance: 67.821 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:06:05,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 111.22 -16788 12190 -28979 -28979 -0.00026668 -0.00036193 -0.00063337 1.3745e+05 2024-05-07 22:06:21,595 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.162894 Performance: 67.836 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:06:26,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 111.11 -16817 12178 -28995 -28995 -0.00030478 -0.0007048 -0.00060956 1.377e+05 2024-05-07 22:06:42,672 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.156476 Performance: 67.858 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:06:48,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 111.3 -16811 12199 -29010 -29010 -0.00052384 -0.00064766 -0.00041907 1.3792e+05 2024-05-07 22:07:03,436 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.160045 Performance: 67.881 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:07:08,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 109.04 -17143 11951 -29094 -29094 -0.00077147 -0.00013334 -0.00026668 1.382e+05 2024-05-07 22:07:24,791 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.161763 Performance: 67.901 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-07 22:07:30,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 111.1 -17159 12177 -29335 -29335 -0.00040002 -0.00062861 -0.00026668 1.3837e+05 2024-05-07 22:07:46,113 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.152067 Performance: 67.921 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 22:07:50,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 110.27 -17257 12086 -29343 -29343 -0.00060956 -0.00048574 -0.00017144 1.3863e+05 2024-05-07 22:08:07,258 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.154432 Performance: 67.942 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:08:12,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 110.99 -16965 12165 -29130 -29130 -0.00022858 -0.00062861 -0.00085719 1.3885e+05 2024-05-07 22:08:28,111 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.157164 Performance: 67.965 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 22:08:45,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 110.26 -17118 12085 -29202 -29202 -0.00019049 -0.00015239 -0.00053336 1.3906e+05 2024-05-07 22:09:01,368 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.151702 Performance: 67.927 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 22:09:21,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 109.96 -17291 12052 -29342 -29342 -0.00034288 -0.00050479 -0.00057146 1.3935e+05 2024-05-07 22:09:40,020 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.153688 Performance: 67.862 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:09:46,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 109.53 -17082 12005 -29087 -29087 -0.0003905 -0.00068575 -0.00072385 1.3964e+05 2024-05-07 22:10:03,690 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.155449 Performance: 67.871 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:10:10,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 109.38 -17316 11988 -29304 -29304 -0.00057146 -0.00068575 -0.00083814 1.399e+05 2024-05-07 22:10:26,753 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.153546 Performance: 67.883 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:10:32,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 109.86 -17070 12041 -29111 -29111 -0.00087624 -0.00053336 -0.00069052 1.4015e+05 2024-05-07 22:10:47,795 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.150299 Performance: 67.904 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 22:10:54,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 110.27 -17168 12086 -29254 -29254 -0.00045717 -0.00043812 -0.00030478 1.4041e+05 2024-05-07 22:11:09,582 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.144198 Performance: 67.922 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 22:11:14,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 109.41 -17128 11991 -29119 -29119 -0.00057146 -0.0007429 -0.00026668 1.4064e+05 2024-05-07 22:11:32,192 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.148918 Performance: 67.935 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 22:11:40,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 111.8 -16743 12253 -28996 -28996 -0.00038097 -0.00022858 -0.0007429 1.4094e+05 2024-05-07 22:11:56,687 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.149699 Performance: 67.940 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:12:04,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 111.63 -16643 12235 -28878 -28878 -0.00045717 -0.00051431 -0.00053336 1.4124e+05 2024-05-07 22:12:20,508 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.153141 Performance: 67.948 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:12:27,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 109.46 -17053 11997 -29050 -29050 -0.00030002 -0.00077147 -0.00091434 1.4149e+05 2024-05-07 22:12:43,088 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.147188 Performance: 67.961 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 22:12:49,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 110.88 -16792 12153 -28945 -28945 -0.00091434 -0.00054289 -0.00072385 1.4177e+05 2024-05-07 22:13:06,244 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.149208 Performance: 67.972 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 22:13:23,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 109.23 -17102 11972 -29074 -29074 -0.00057146 -0.00022858 -0.0007048 1.4202e+05 2024-05-07 22:13:39,076 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.163031 Performance: 67.937 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:13:59,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 110.8 -16827 12144 -28970 -28970 -0.00072385 -0.00020001 -0.00019049 1.4232e+05 2024-05-07 22:14:15,450 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.158417 Performance: 67.884 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 22:14:21,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 109.66 -16799 12019 -28818 -28818 -0.00038097 -0.00049527 -0.00079052 1.4257e+05 2024-05-07 22:14:38,291 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.148470 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-07 22:14:45,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 110.07 -16945 12064 -29009 -29009 -0.00040002 -0.00073337 -0.00093339 1.4281e+05 2024-05-07 22:15:00,785 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.151097 Performance: 67.911 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 22:15:07,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 109.56 -16872 12007 -28879 -28879 -0.00041907 -0.00034288 -0.00090958 1.4311e+05 2024-05-07 22:15:23,259 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.140618 Performance: 67.925 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 22:15:31,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 109.53 -16903 12004 -28907 -28907 -0.00024763 -0.00057146 -0.00068575 1.4337e+05 2024-05-07 22:15:46,207 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.136917 Performance: 67.937 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:15:52,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 107.99 -17060 11836 -28896 -28896 -0.00045717 -0.00049527 -0.0006667 1.4364e+05 2024-05-07 22:16:08,630 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.155623 Performance: 67.951 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:16:19,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 109.34 -17203 11984 -29187 -29187 -0.00049527 -0.00053336 -0.00080005 1.4382e+05 2024-05-07 22:16:34,824 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.152016 Performance: 67.948 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 22:16:40,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 108.82 -17251 11927 -29178 -29178 -0.0006667 -0.00045717 -0.00053336 1.4411e+05 2024-05-07 22:16:57,583 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.149344 Performance: 67.960 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 22:17:06,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 109.79 -16979 12033 -29012 -29012 -0.00053336 -0.0003524 -0.00060956 1.4435e+05 2024-05-07 22:17:21,495 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.141660 Performance: 67.967 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 22:17:33,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 108.32 -17079 11872 -28951 -28951 -0.00064766 -0.00015239 -0.0004286 1.4458e+05 2024-05-07 22:17:49,620 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.156370 Performance: 67.955 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 22:18:12,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 110.82 -17098 12146 -29244 -29244 -0.00028573 -0.00041907 -0.00064766 1.4483e+05 2024-05-07 22:18:28,693 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.154641 Performance: 67.891 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 22:18:54,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 108.92 -16786 11938 -28724 -28724 -0.00068575 -0.00062384 -0.00093339 1.4512e+05 2024-05-07 22:19:10,262 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.148911 Performance: 67.815 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:19:17,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 108.54 -16913 11896 -28809 -28809 -0.00041907 -0.00045717 -0.00020954 1.4537e+05 2024-05-07 22:19:32,648 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.133961 Performance: 67.830 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:19:45,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 109.25 -17038 11974 -29012 -29012 -0.00041907 -0.00051431 -0.00041907 1.456e+05 2024-05-07 22:20:00,820 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.146283 Performance: 67.817 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:20:12,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 109.34 -16896 11984 -28880 -28880 -0.00030478 -0.00064766 -0.00060956 1.4586e+05 2024-05-07 22:20:27,940 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.148662 Performance: 67.810 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:20:37,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 108.67 -17150 11911 -29060 -29060 -0.00034288 -0.00043812 -0.00022858 1.4607e+05 2024-05-07 22:20:53,552 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.155059 Performance: 67.809 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:21:01,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 108.08 -17249 11846 -29095 -29095 -0.00022858 -0.00036193 -0.00080005 1.4636e+05 2024-05-07 22:21:16,322 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.152378 Performance: 67.822 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:21:22,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 108.7 -17220 11914 -29134 -29134 -0.00073337 -0.00041907 -0.0003905 1.466e+05 2024-05-07 22:21:38,520 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.151978 Performance: 67.837 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:21:44,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 110.04 -16888 12060 -28948 -28948 -0.00051431 -0.00030478 -0.0003524 1.4682e+05 2024-05-07 22:22:00,523 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.147611 Performance: 67.853 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:22:07,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 110.84 -16962 12148 -29110 -29110 -0.00040002 -0.00057146 -0.000781 1.4709e+05 2024-05-07 22:22:23,932 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.141385 Performance: 67.862 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:22:45,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 108.77 -17153 11921 -29074 -29074 -0.00072385 -0.00022858 -0.00017144 1.4733e+05 2024-05-07 22:23:01,697 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.152223 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:23:22,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 110.55 -17001 12116 -29118 -29118 -0.00062861 -0.00085719 -0.00083814 1.4758e+05 2024-05-07 22:23:38,779 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.134573 Performance: 67.752 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:23:46,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 109.46 -16958 11997 -28954 -28954 -0.00029525 -0.00069528 -0.00022858 1.4785e+05 2024-05-07 22:24:01,621 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.143885 Performance: 67.765 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:24:08,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 108.95 -17301 11941 -29241 -29241 -0.00068575 -0.00028573 -0.00038097 1.48e+05 2024-05-07 22:24:24,083 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.140351 Performance: 67.778 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:24:32,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 108.81 -16982 11925 -28907 -28907 -0.00045717 -0.00049527 -0.00038097 1.4828e+05 2024-05-07 22:24:48,796 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.151421 Performance: 67.782 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:24:54,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 109.57 -17148 12009 -29157 -29157 -0.00055241 -0.00040002 -0.00045717 1.4851e+05 2024-05-07 22:25:10,039 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.151887 Performance: 67.801 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:25:17,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 109.6 -16976 12012 -28988 -28988 -0.00047622 -0.00019049 -0.00051431 1.4876e+05 2024-05-07 22:25:33,184 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.151669 Performance: 67.812 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:25:39,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 110.55 -17151 12116 -29267 -29267 -0.00083814 -0.00011429 -0.00017144 1.4894e+05 2024-05-07 22:25:55,261 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.153923 Performance: 67.828 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:26:03,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 111.84 -16713 12258 -28971 -28971 -0.00044764 -0.00076195 -0.00062861 1.4924e+05 2024-05-07 22:26:19,507 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.159285 Performance: 67.833 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:26:27,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 110.55 -16974 12116 -29090 -29090 -0.00049527 -0.00032383 -0.00043812 1.4948e+05 2024-05-07 22:26:42,298 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.162232 Performance: 67.845 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:26:55,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 107.65 -17454 11799 -29252 -29252 -0.00044764 -0.00030478 -0.000781 1.4974e+05 2024-05-07 22:27:11,303 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.151483 Performance: 67.829 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:27:32,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 111.69 -16899 12242 -29141 -29141 -0.00059051 -0.00043812 -0.00049527 1.5002e+05 2024-05-07 22:27:48,318 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.143416 Performance: 67.777 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:27:58,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 109.63 -17069 12015 -29084 -29084 -0.00047622 -0.00071433 -0.00049527 1.5031e+05 2024-05-07 22:28:14,297 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.151525 Performance: 67.775 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:28:21,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 111.13 -17242 12180 -29422 -29422 -0.00072385 -0.00057146 -0.00055241 1.5061e+05 2024-05-07 22:28:36,332 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.142269 Performance: 67.791 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:28:42,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 110.05 -17204 12061 -29265 -29265 -0.0007429 -0.0007429 -0.00051431 1.5083e+05 2024-05-07 22:28:58,255 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.151547 Performance: 67.807 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:29:04,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 110.46 -17450 12106 -29557 -29557 -0.00051431 -0.0007429 -0.00076195 1.5111e+05 2024-05-07 22:29:19,613 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.141669 Performance: 67.825 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:29:25,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 109.97 -17380 12053 -29433 -29433 -0.00055241 -0.00045717 -0.00076195 1.5135e+05 2024-05-07 22:29:41,151 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.148146 Performance: 67.843 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:29:47,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 107.86 -17612 11822 -29434 -29434 -0.00068575 -0.00041907 -0.00068575 1.5157e+05 2024-05-07 22:30:03,506 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.151727 Performance: 67.857 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:30:08,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 110.51 -17221 12112 -29333 -29333 -0.00047622 -0.00045717 -0.00013334 1.5188e+05 2024-05-07 22:30:24,427 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.150002 Performance: 67.877 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:30:33,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 110.82 -17253 12146 -29398 -29398 -0.00038097 -0.00034288 -0.00064766 1.5216e+05 2024-05-07 22:30:49,369 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.155765 Performance: 67.879 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:31:01,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 112.17 -17003 12294 -29297 -29297 -0.00037621 -0.00049527 -0.00060956 1.5241e+05 2024-05-07 22:31:17,237 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.159615 Performance: 67.869 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:31:32,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 110.88 -16885 12153 -29038 -29038 -0.00045717 -0.00056194 -0.00068575 1.5269e+05 2024-05-07 22:31:48,860 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.164859 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:32:08,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 109.09 -17275 11956 -29231 -29231 -0.00067623 -0.00043812 -0.00040002 1.5293e+05 2024-05-07 22:32:24,902 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.151742 Performance: 67.794 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:32:31,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 110.22 -17008 12080 -29088 -29088 -0.00083814 -1.9049e-05 -0.00091434 1.5314e+05 2024-05-07 22:32:48,629 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.155409 Performance: 67.802 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:32:55,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 110.53 -17285 12115 -29400 -29400 -0.00089529 -0.0010286 -0.00029049 1.5335e+05 2024-05-07 22:33:10,423 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.138924 Performance: 67.818 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:33:25,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 109.37 -17114 11987 -29101 -29101 -0.00041907 -0.00064766 -0.00022858 1.536e+05 2024-05-07 22:33:40,889 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.157805 Performance: 67.796 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:33:47,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 109.13 -17165 11961 -29125 -29125 -0.00071433 -0.00022858 -0.00064766 1.5387e+05 2024-05-07 22:34:02,910 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.152932 Performance: 67.812 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:34:10,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 109.98 -16894 12054 -28949 -28949 -0.00030478 -0.00068575 -0.00018096 1.5412e+05 2024-05-07 22:34:25,593 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.158288 Performance: 67.824 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:34:34,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 110.2 -17301 12078 -29379 -29379 -0.0004905 -0.00040955 -0.00022858 1.5436e+05 2024-05-07 22:34:50,346 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.155293 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:34:57,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 110.72 -17027 12135 -29162 -29162 -0.00045717 -0.00068575 -0.00032383 1.5466e+05 2024-05-07 22:35:12,820 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.150533 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:35:19,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 110.66 -17001 12128 -29129 -29129 -0.00061908 -0.00036193 -0.00017144 1.549e+05 2024-05-07 22:35:34,938 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.160671 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:35:40,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 112.36 -16789 12315 -29104 -29104 -0.00080957 -0.00040002 -0.00045717 1.5519e+05 2024-05-07 22:35:55,864 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.173043 Performance: 67.875 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:36:32,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 109.12 -17310 11960 -29269 -29269 -0.00064766 -0.00041907 -9.5243e-05 1.5542e+05 2024-05-07 22:36:48,353 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.151321 Performance: 67.757 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:37:04,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 109.18 -17187 11966 -29152 -29152 -0.00053336 -0.00068575 -0.00055241 1.5568e+05 2024-05-07 22:37:21,054 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.148787 Performance: 67.726 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 22:37:28,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 110.5 -17185 12110 -29295 -29295 -0.00083814 -0.00045717 -0.00018096 1.5594e+05 2024-05-07 22:37:43,659 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.162717 Performance: 67.738 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 22:37:48,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 109.91 -17154 12047 -29200 -29200 -0.00057146 -0.00030478 -0.00038097 1.5618e+05 2024-05-07 22:38:05,582 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.148993 Performance: 67.754 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:38:12,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 109.26 -17469 11975 -29444 -29444 -0.00060956 -0.00024763 -0.00020954 1.5641e+05 2024-05-07 22:38:27,642 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.151305 Performance: 67.769 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:38:35,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 109.52 -17322 12003 -29325 -29325 -0.00052384 -0.00053336 -0.00018096 1.5668e+05 2024-05-07 22:38:51,324 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.149959 Performance: 67.777 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:38:56,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 108.92 -17329 11938 -29267 -29267 -0.00060956 -0.00041907 -0.00076195 1.5693e+05 2024-05-07 22:39:12,405 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.150664 Performance: 67.796 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:39:18,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 110.51 -17281 12112 -29393 -29393 -0.00022858 -0.00030478 -0.00022858 1.5716e+05 2024-05-07 22:39:34,135 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.154312 Performance: 67.812 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:39:40,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 110.65 -17155 12128 -29283 -29283 -0.00047622 -0.00057146 -0.00076195 1.5751e+05 2024-05-07 22:39:56,920 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.153129 Performance: 67.823 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:40:02,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 110.03 -17420 12060 -29480 -29480 -0.00060003 -0.00036193 -0.00060956 1.577e+05 2024-05-07 22:40:18,316 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.162054 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:40:26,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 109.82 -17402 12037 -29439 -29439 -0.00041907 -0.00059051 -0.00060956 1.5795e+05 2024-05-07 22:40:42,716 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.154951 Performance: 67.846 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:40:58,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 109.54 -17117 12006 -29124 -29124 -0.00079052 -0.00028573 -0.00047622 1.5825e+05 2024-05-07 22:41:14,328 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.160009 Performance: 67.819 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:41:32,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 109.31 -17173 11980 -29153 -29153 -0.00049527 -0.00064766 -0.00027621 1.5848e+05 2024-05-07 22:41:55,571 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.152403 Performance: 67.752 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:42:01,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 110.43 -17105 12104 -29209 -29209 -0.00034288 -0.00043812 -0.00082862 1.5878e+05 2024-05-07 22:42:16,162 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.147245 Performance: 67.773 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:42:26,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 108.19 -17551 11858 -29409 -29409 -0.0003905 -0.0003524 -0.00040955 1.5906e+05 2024-05-07 22:42:42,633 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.153109 Performance: 67.769 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:42:48,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 109.52 -17124 12004 -29128 -29128 -0.0007429 -0.00060956 -0.00095243 1.5938e+05 2024-05-07 22:43:04,657 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.154435 Performance: 67.784 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:43:08,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 110.9 -17091 12155 -29246 -29246 -0.00036193 -0.00053336 -0.00049527 1.596e+05 2024-05-07 22:43:26,146 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.158245 Performance: 67.801 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:43:32,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 110.11 -16867 12068 -28936 -28936 -0.00072385 -0.00051431 -0.00068575 1.5988e+05 2024-05-07 22:43:48,122 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.154452 Performance: 67.815 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:43:53,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 110.99 -16841 12165 -29006 -29006 -0.00045717 -0.00055241 -0.00038097 1.6011e+05 2024-05-07 22:44:10,058 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.152602 Performance: 67.830 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:44:16,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 110.19 -17001 12077 -29078 -29078 -0.00095243 -0.00057146 -0.00076195 1.6037e+05 2024-05-07 22:44:31,719 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.153815 Performance: 67.847 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:44:37,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 109.32 -17119 11982 -29101 -29101 -0.00060003 -0.00014287 -0.00022858 1.6062e+05 2024-05-07 22:44:52,807 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.162004 Performance: 67.865 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:44:57,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 111.25 -17086 12193 -29279 -29279 -0.00045717 -0.00050479 -0.00072385 1.6083e+05 2024-05-07 22:45:14,201 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.160482 Performance: 67.882 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:45:33,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 109.26 -17045 11975 -29020 -29020 -0.0007429 -0.00060956 -0.00049527 1.611e+05 2024-05-07 22:45:49,488 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.134699 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:46:08,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 110.38 -17140 12098 -29238 -29238 -0.00034288 -0.00032383 -0.00064766 1.6141e+05 2024-05-07 22:46:24,067 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.143159 Performance: 67.803 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:46:29,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 110.17 -17115 12075 -29190 -29190 -8.5719e-05 -0.00053336 -0.00072385 1.6165e+05 2024-05-07 22:46:45,767 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.149649 Performance: 67.818 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:46:51,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 110.5 -17286 12111 -29398 -29398 -0.00083814 -0.00093339 -0.00026668 1.619e+05 2024-05-07 22:47:07,082 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.151156 Performance: 67.836 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 22:47:11,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 110.03 -17396 12060 -29455 -29455 -0.0007048 -0.00060956 -0.00063813 1.6214e+05 2024-05-07 22:47:28,057 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.156491 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:47:33,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 110.77 -17210 12141 -29350 -29350 -0.00076195 -0.00045717 -0.00034288 1.6241e+05 2024-05-07 22:47:49,322 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.154360 Performance: 67.872 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:47:55,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 106.8 -17586 11705 -29291 -29291 -0.00068099 -0.00055241 -0.00057146 1.6265e+05 2024-05-07 22:48:11,589 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.149522 Performance: 67.886 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 22:48:22,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 111.3 -17243 12199 -29442 -29442 -0.00053336 -0.00024763 -0.00019049 1.6292e+05 2024-05-07 22:48:40,375 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.155249 Performance: 67.872 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:48:50,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 110.36 -16930 12096 -29025 -29025 -0.00057146 -0.00011429 -0.0003905 1.6319e+05 2024-05-07 22:49:06,599 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.166830 Performance: 67.869 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 22:49:12,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 111.74 -16972 12247 -29219 -29219 -0.00051431 -0.00026668 -0.00030478 1.634e+05 2024-05-07 22:49:27,855 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.175366 Performance: 67.886 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 22:49:32,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 110.34 -17093 12093 -29186 -29186 -0.00041907 -0.00081909 -0.00049527 1.6368e+05 2024-05-07 22:49:49,069 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.165526 Performance: 67.904 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 22:50:09,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 108.93 -17005 11939 -28944 -28944 -0.00082862 -0.00068575 -0.00040002 1.6397e+05 2024-05-07 22:50:24,995 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.130815 Performance: 67.860 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:50:42,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 109.7 -17091 12023 -29114 -29114 -0.00027144 -0.00030478 -0.00017144 1.6421e+05 2024-05-07 22:51:01,957 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.161569 Performance: 67.813 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:51:07,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 108.88 -17430 11934 -29363 -29363 -0.00036193 -0.00017144 -0.00041907 1.6443e+05 2024-05-07 22:51:23,213 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.157600 Performance: 67.830 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:51:28,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 110.42 -17185 12103 -29288 -29288 -0.00026668 -0.00091434 -0.00087624 1.647e+05 2024-05-07 22:51:43,717 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.141235 Performance: 67.851 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 22:51:59,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 109.36 -17243 11986 -29229 -29229 -0.00093339 -0.00055241 -0.00052384 1.6496e+05 2024-05-07 22:52:13,703 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.154319 Performance: 67.832 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:52:33,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 110.38 -16909 12097 -29007 -29007 -0.00048574 -0.00072385 -0.00053336 1.6525e+05 2024-05-07 22:52:48,433 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.153402 Performance: 67.794 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:52:54,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 110.39 -16766 12099 -28865 -28865 -0.00041907 -0.00038097 -0.00088576 1.6546e+05 2024-05-07 22:53:10,429 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.171038 Performance: 67.808 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:53:16,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 109.52 -16903 12004 -28907 -28907 -0.00011429 -0.00028573 -0.00038097 1.657e+05 2024-05-07 22:53:31,555 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.157490 Performance: 67.826 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:53:42,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 111.27 -16793 12195 -28988 -28988 -0.00034288 -0.00076195 -0.00030478 1.66e+05 2024-05-07 22:53:58,168 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.159617 Performance: 67.822 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:54:09,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 111.39 -17029 12208 -29237 -29237 -0.00062861 -0.00089529 -0.00045717 1.6622e+05 2024-05-07 22:54:24,570 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.150605 Performance: 67.818 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 22:54:50,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 109.88 -16889 12043 -28931 -28931 -0.00046669 -0.00026668 -0.00064766 1.6654e+05 2024-05-07 22:55:06,599 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.161796 Performance: 67.750 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:55:31,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 110.93 -16702 12158 -28861 -28861 -0.00053336 -0.00025716 -0.00095243 1.6682e+05 2024-05-07 22:55:46,635 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.160835 Performance: 67.692 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 22:55:54,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 109.62 -17062 12014 -29076 -29076 -0.00051431 -0.0007048 -0.00083814 1.6708e+05 2024-05-07 22:56:09,511 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.151075 Performance: 67.702 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-07 22:56:20,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 110.29 -16955 12088 -29044 -29044 -0.0003905 -0.00036193 -0.00076195 1.6729e+05 2024-05-07 22:56:36,625 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.138088 Performance: 67.696 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-07 22:56:42,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 110.52 -16881 12113 -28994 -28994 -0.00049527 -0.00022858 -0.00024763 1.6757e+05 2024-05-07 22:56:58,124 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.153205 Performance: 67.712 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-07 22:57:03,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 110.33 -17085 12092 -29177 -29177 -0.00044764 -0.00064766 -0.00034288 1.6786e+05 2024-05-07 22:57:18,680 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.149583 Performance: 67.732 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 22:57:25,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 110.77 -17069 12140 -29209 -29209 -0.00055241 -0.00041907 -0.00030478 1.6809e+05 2024-05-07 22:57:41,140 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.177118 Performance: 67.744 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 22:57:47,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 111.77 -16887 12250 -29136 -29136 -0.00034288 -0.0006667 -0.00053336 1.6837e+05 2024-05-07 22:58:02,955 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.156682 Performance: 67.759 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 22:58:08,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 109.11 -17181 11959 -29140 -29140 -0.00057146 -0.00046669 -0.00091434 1.6867e+05 2024-05-07 22:58:23,955 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.154236 Performance: 67.777 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:58:29,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 110.91 -16835 12156 -28991 -28991 -0.00061908 -0.00049527 -0.00055241 1.6895e+05 2024-05-07 22:58:45,250 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.157729 Performance: 67.794 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 22:58:51,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 110.68 -17461 12131 -29592 -29592 -0.00043812 -0.00027621 -0.00057146 1.692e+05 2024-05-07 22:59:06,814 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.155188 Performance: 67.810 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 22:59:24,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 111.07 -16847 12173 -29020 -29020 -0.00053336 -0.00036193 -0.00090481 1.6953e+05 2024-05-07 22:59:39,820 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.143027 Performance: 67.780 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 22:59:52,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 109.92 -17106 12047 -29153 -29153 -0.00024763 -0.00011429 -0.00083814 1.6975e+05 2024-05-07 23:00:13,884 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.167470 Performance: 67.746 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 23:00:18,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 109.63 -17235 12016 -29251 -29251 -0.00020954 -0.00062861 -0.00083814 1.7001e+05 2024-05-07 23:00:33,708 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.168172 Performance: 67.768 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 23:00:39,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 109.92 -17119 12048 -29167 -29167 -0.00053336 -0.00062861 -0.00062861 1.7023e+05 2024-05-07 23:00:54,329 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.172737 Performance: 67.788 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:00:58,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 109.44 -17155 11994 -29149 -29149 0.00017144 -0.00026668 -0.00062861 1.7047e+05 2024-05-07 23:01:15,266 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.138355 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 23:01:21,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 109.87 -17103 12042 -29145 -29145 -0.00051908 -0.00059051 -0.00026668 1.7074e+05 2024-05-07 23:01:36,815 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.151259 Performance: 67.821 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 23:01:42,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 110.7 -17062 12133 -29196 -29196 -0.00030478 -0.00057146 -0.000781 1.7096e+05 2024-05-07 23:01:58,383 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.156759 Performance: 67.837 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 23:02:03,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 110.18 -17109 12076 -29184 -29184 -0.00028573 -0.00036193 -0.00051431 1.7125e+05 2024-05-07 23:02:20,460 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.153120 Performance: 67.850 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:02:27,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 110.03 -16943 12060 -29003 -29003 -0.00038097 -0.00040955 -0.00083814 1.7149e+05 2024-05-07 23:02:42,588 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.163072 Performance: 67.864 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:02:50,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 108.32 -17238 11872 -29110 -29110 -0.00059051 -0.00024763 -0.00076195 1.717e+05 2024-05-07 23:03:05,638 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.161432 Performance: 67.873 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 23:03:12,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 110.07 -17016 12063 -29080 -29080 -0.00038097 -0.00085719 -0.00068575 1.7197e+05 2024-05-07 23:03:27,980 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.154918 Performance: 67.885 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 23:03:44,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 111.3 -16700 12199 -28899 -28899 -0.00045717 -0.00041907 -0.00057146 1.7225e+05 2024-05-07 23:03:59,901 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.158222 Performance: 67.860 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:04:20,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 110.81 -17020 12145 -29165 -29165 -0.00069528 -0.0007429 -0.00032383 1.7243e+05 2024-05-07 23:04:36,313 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.147191 Performance: 67.817 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 23:04:41,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 110.61 -17249 12123 -29372 -29372 -0.00072385 -0.00019525 -0.000781 1.727e+05 2024-05-07 23:04:57,793 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.161118 Performance: 67.833 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 23:05:04,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 108.57 -17035 11900 -28935 -28935 -0.00091434 -0.00047622 -0.00038097 1.7299e+05 2024-05-07 23:05:20,396 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.147245 Performance: 67.844 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 23:05:29,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 109.96 -17298 12052 -29350 -29350 -0.00028573 -0.00047622 -0.00049527 1.7316e+05 2024-05-07 23:05:45,350 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.154325 Performance: 67.846 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 23:05:50,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 111.37 -16596 12207 -28803 -28803 -0.00041907 -0.00067623 -0.0003143 1.7352e+05 2024-05-07 23:06:07,915 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.150421 Performance: 67.857 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:06:16,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 108.87 -17273 11932 -29205 -29205 -0.00045717 -0.00085719 -0.00043812 1.7372e+05 2024-05-07 23:06:30,797 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.131830 Performance: 67.867 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 23:06:44,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 108.9 -17078 11935 -29013 -29013 -0.00034288 -0.00026668 -0.00072385 1.7398e+05 2024-05-07 23:07:00,257 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.144736 Performance: 67.852 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:07:06,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 109.07 -17118 11955 -29073 -29073 -0.00053336 -0.0006667 -0.00058099 1.7428e+05 2024-05-07 23:07:25,615 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.154199 Performance: 67.852 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:07:32,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 110.58 -17099 12120 -29219 -29219 -0.00026668 -0.00091434 -0.00045717 1.7454e+05 2024-05-07 23:07:48,645 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.149171 Performance: 67.862 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 23:07:56,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 110.56 -16957 12118 -29075 -29075 -0.00051431 -0.00057146 -0.00053336 1.7484e+05 2024-05-07 23:08:12,165 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.140301 Performance: 67.869 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 23:08:29,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 110.96 -17198 12161 -29359 -29359 -0.00064766 -0.00043812 -0.00060956 1.7506e+05 2024-05-07 23:08:52,376 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.155764 Performance: 67.812 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 23:09:10,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 109.37 -16848 11987 -28836 -28836 -0.000781 -0.00051431 -0.00046669 1.7535e+05 2024-05-07 23:09:25,474 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.162513 Performance: 67.783 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:09:32,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 110.71 -17126 12134 -29261 -29261 -0.00059051 -0.00033335 -0.00062861 1.7563e+05 2024-05-07 23:09:49,121 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.152946 Performance: 67.790 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:10:02,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 109.52 -17008 12004 -29011 -29011 -0.00068575 -8.5719e-05 -0.00072385 1.7591e+05 2024-05-07 23:10:18,387 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.147731 Performance: 67.775 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 23:10:26,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 110 -17009 12056 -29065 -29065 -0.00053336 -0.0007429 -0.00093815 1.7616e+05 2024-05-07 23:10:41,324 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.142913 Performance: 67.785 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:10:49,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 109.35 -16924 11985 -28908 -28908 -0.00045717 -0.0007429 -0.00049527 1.7645e+05 2024-05-07 23:11:05,194 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.143244 Performance: 67.791 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:11:20,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 109.93 -16939 12048 -28987 -28987 -0.00080005 -0.00044764 -0.00055241 1.7669e+05 2024-05-07 23:11:35,079 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.148765 Performance: 67.774 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 23:11:41,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 111.85 -16863 12259 -29122 -29122 -0.00032383 -0.00034288 -0.00062861 1.7696e+05 2024-05-07 23:11:57,198 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.152611 Performance: 67.787 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:12:07,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 111.03 -16979 12169 -29147 -29147 -0.00030478 -0.0007048 -0.00046669 1.772e+05 2024-05-07 23:12:23,261 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.152355 Performance: 67.785 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:12:34,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 109.86 -16935 12041 -28976 -28976 -0.0007048 -0.00022858 -0.00015239 1.7748e+05 2024-05-07 23:12:49,585 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.155208 Performance: 67.782 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:12:58,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 109.77 -16826 12031 -28856 -28856 -0.00064766 -0.00080005 -0.00083814 1.7774e+05 2024-05-07 23:13:14,004 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.148517 Performance: 67.786 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:13:24,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 110.13 -17065 12070 -29135 -29135 -0.00057146 -0.00038097 -0.00040002 1.7795e+05 2024-05-07 23:13:38,915 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.137894 Performance: 67.788 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 23:13:46,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 110.05 -17295 12062 -29357 -29357 -0.00060956 -0.00091434 -0.00057146 1.7815e+05 2024-05-07 23:14:00,961 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.145508 Performance: 67.801 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 23:14:10,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 110.72 -16943 12135 -29078 -29078 -0.00048574 -0.00068575 -0.00088576 1.7845e+05 2024-05-07 23:14:26,041 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.169832 Performance: 67.803 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 23:14:36,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 108.63 -17394 11906 -29300 -29300 -0.00015239 -0.00019049 -0.00068575 1.7865e+05 2024-05-07 23:14:52,697 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.152207 Performance: 67.798 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-07 23:15:20,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 112.28 -17081 12306 -29387 -29387 -0.0004286 -0.00097148 -0.00068575 1.7891e+05 2024-05-07 23:15:36,266 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.155873 Performance: 67.730 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 23:16:00,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 110.43 -17118 12104 -29222 -29222 -0.00064766 -0.00017144 -0.00069528 1.7915e+05 2024-05-07 23:16:15,337 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.138183 Performance: 67.679 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:16:24,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 109.53 -17193 12005 -29197 -29197 -0.00050479 -0.00053336 -0.00057146 1.7947e+05 2024-05-07 23:16:39,445 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.143087 Performance: 67.684 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:16:48,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 109.88 -17326 12043 -29368 -29368 -0.00088576 -0.00041907 -0.00053336 1.7968e+05 2024-05-07 23:17:03,432 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.155432 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:17:13,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 110.34 -17250 12093 -29343 -29343 -0.00041907 -0.00071433 -0.00046669 1.7995e+05 2024-05-07 23:17:28,249 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.159190 Performance: 67.693 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:17:39,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 111.16 -17137 12183 -29320 -29320 -0.00053336 -0.0007048 -0.00064766 1.8018e+05 2024-05-07 23:17:53,692 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.147257 Performance: 67.693 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:18:04,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 110.29 -17073 12088 -29161 -29161 -0.00041907 -0.0006667 -0.00047622 1.8044e+05 2024-05-07 23:18:19,538 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.163296 Performance: 67.692 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:18:30,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 109.86 -16969 12040 -29010 -29010 -0.00014287 -0.00075242 -0.00072385 1.8078e+05 2024-05-07 23:18:45,825 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.165022 Performance: 67.689 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:18:53,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 109.04 -17175 11951 -29125 -29125 -0.00049527 -0.00051431 -0.00091434 1.8096e+05 2024-05-07 23:19:11,269 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.157934 Performance: 67.689 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:19:21,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 109.95 -17162 12051 -29213 -29213 -0.00075242 -0.00047622 -0.00057146 1.8123e+05 2024-05-07 23:19:36,723 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.150928 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-07 23:20:02,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 110.23 -17088 12081 -29169 -29169 -0.00064766 -0.00041907 -0.00079052 1.8151e+05 2024-05-07 23:20:17,152 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.163646 Performance: 67.634 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-07 23:20:39,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 110.17 -17376 12075 -29451 -29451 -0.00045717 -0.00085719 -0.00053336 1.8172e+05 2024-05-07 23:20:54,822 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.152865 Performance: 67.589 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 23:21:03,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 109.41 -16888 11991 -28879 -28879 -0.00053336 -0.00087624 -9.5243e-05 1.8206e+05 2024-05-07 23:21:19,439 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.157265 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 23:21:31,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 108.56 -17255 11898 -29153 -29153 -0.00038097 -0.00028573 -0.00049527 1.8228e+05 2024-05-07 23:21:47,365 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.163504 Performance: 67.584 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 23:21:59,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 111.75 -16949 12248 -29197 -29197 -0.00029525 -0.00071433 -0.00068575 1.826e+05 2024-05-07 23:22:14,329 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.154150 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 23:22:23,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 109.54 -17403 12006 -29410 -29410 -0.0007429 -0.00022858 -0.00068575 1.8283e+05 2024-05-07 23:22:41,600 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.156261 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 23:22:52,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 112.31 -17150 12310 -29460 -29460 -0.00049527 -0.00040002 -0.00043812 1.8307e+05 2024-05-07 23:23:08,378 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.156077 Performance: 67.568 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 23:23:25,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 110.58 -17179 12119 -29298 -29298 -0.00060956 -0.00038097 -0.00076195 1.8331e+05 2024-05-07 23:23:40,815 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.162483 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-07 23:23:51,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 110.41 -17190 12101 -29291 -29291 -0.00049527 -0.00073337 -0.00053336 1.8358e+05 2024-05-07 23:24:08,033 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.147382 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-07 23:24:39,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 110.67 -16891 12130 -29021 -29021 -0.00049527 -0.0007048 -0.00030478 1.8387e+05 2024-05-07 23:24:54,512 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.151023 Performance: 67.460 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-07 23:25:11,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 108.51 -17528 11893 -29420 -29420 -0.00060003 -0.00046669 -0.00051431 1.8406e+05 2024-05-07 23:25:34,539 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.152300 Performance: 67.408 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-07 23:25:47,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 110.31 -17130 12090 -29220 -29220 -0.00020954 -0.00026668 -0.00011429 1.8432e+05 2024-05-07 23:26:03,196 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.157200 Performance: 67.397 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:26:13,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 111.21 -16918 12188 -29107 -29107 -0.00045717 -0.00072385 -0.00057146 1.846e+05 2024-05-07 23:26:29,272 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.156123 Performance: 67.395 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:26:37,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 108.74 -17437 11918 -29354 -29354 -0.00053336 -0.00061432 -0.00067623 1.8484e+05 2024-05-07 23:26:57,031 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.134973 Performance: 67.388 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-07 23:27:13,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 109.78 -17206 12032 -29238 -29238 -0.00034288 -0.00038097 -0.00026668 1.8516e+05 2024-05-07 23:27:29,757 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.146449 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-07 23:27:44,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 110.16 -17018 12074 -29092 -29092 -0.00076195 -0.00057146 -0.0008429 1.8544e+05 2024-05-07 23:28:00,050 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.159255 Performance: 67.345 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 23:28:11,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 109.59 -17126 12012 -29138 -29138 -0.00057146 -0.00054289 -0.00046193 1.8568e+05 2024-05-07 23:28:27,344 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.159672 Performance: 67.339 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-07 23:28:43,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 107.58 -17551 11791 -29342 -29342 -0.00055241 -0.00030478 -0.00041907 1.8593e+05 2024-05-07 23:28:59,125 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.153410 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-07 23:29:22,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 109.16 -17177 11964 -29141 -29141 -0.00053336 -0.00013334 -0.00053336 1.8622e+05 2024-05-07 23:29:36,801 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.131157 Performance: 67.274 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 23:29:55,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 109.41 -17555 11992 -29547 -29547 -0.00060956 -0.00076195 -0.00049527 1.8644e+05 2024-05-07 23:30:11,413 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.157364 Performance: 67.242 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-07 23:30:17,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 109.42 -17131 11992 -29123 -29123 -0.00048574 -0.00032383 -0.00057146 1.8678e+05 2024-05-07 23:30:33,478 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.154232 Performance: 67.255 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-07 23:30:40,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 111 -17046 12165 -29212 -29212 -0.00051431 -0.00062861 -0.00019049 1.8709e+05 2024-05-07 23:30:56,605 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.144742 Performance: 67.264 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 23:31:05,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 110.81 -17082 12145 -29228 -29228 -0.00045717 -0.00019049 -0.00055241 1.8734e+05 2024-05-07 23:31:21,532 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.146891 Performance: 67.267 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 23:31:27,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 109.31 -17248 11981 -29229 -29229 -0.00075242 -0.0007429 -0.00099053 1.876e+05 2024-05-07 23:31:45,056 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.136797 Performance: 67.275 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-07 23:32:38,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 110.03 -17395 12059 -29455 -29455 -0.00025716 -0.00044764 -0.00076195 1.8785e+05 2024-05-07 23:32:52,918 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.152351 Performance: 67.125 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-07 23:33:01,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 109.11 -17142 11959 -29101 -29101 -0.00060956 -0.00045717 -0.00055241 1.8811e+05 2024-05-07 23:33:24,778 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.149157 Performance: 67.104 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-07 23:33:53,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 109.45 -16977 11996 -28973 -28973 -0.00062861 -0.00030478 -0.00049527 1.8839e+05 2024-05-07 23:34:08,252 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.147410 Performance: 67.041 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-07 23:34:29,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 110.97 -17129 12163 -29292 -29292 -0.00080005 -0.00034288 -0.00027621 1.8862e+05 2024-05-07 23:34:44,246 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.164431 Performance: 67.005 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 23:34:55,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 110.2 -16775 12078 -28853 -28853 -0.0006667 -0.00048574 -0.00030478 1.8889e+05 2024-05-07 23:35:10,464 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.163433 Performance: 67.004 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-07 23:35:22,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 109.81 -16659 12035 -28694 -28694 -0.00062861 -0.00036193 -0.00061432 1.8915e+05 2024-05-07 23:35:38,704 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.158924 Performance: 66.995 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:35:47,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 110.68 -16904 12131 -29035 -29035 -0.00046193 -0.00045717 -0.00057146 1.8943e+05 2024-05-07 23:36:03,557 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.169738 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:36:13,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 109.75 -16970 12029 -28999 -28999 -0.00017144 -0.00045717 -0.00045717 1.8971e+05 2024-05-07 23:36:29,438 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.154591 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:36:41,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 110.27 -16983 12086 -29069 -29069 -0.00047622 -0.00028573 -0.00057146 1.8994e+05 2024-05-07 23:36:57,500 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.158352 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:37:06,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 108.58 -17290 11900 -29190 -29190 -0.00034288 -0.00087624 -0.0007429 1.9018e+05 2024-05-07 23:37:22,519 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.152458 Performance: 66.993 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:37:29,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 111.04 -16987 12170 -29157 -29157 -0.00036193 -0.00060956 -0.00011429 1.9047e+05 2024-05-07 23:37:48,651 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.207175 Performance: 66.992 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-07 23:38:05,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 110.51 -17061 12112 -29173 -29173 -0.0003524 -0.00068575 -0.0004286 1.907e+05 2024-05-07 23:38:21,380 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.144621 Performance: 66.967 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 23:39:04,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 109.58 -17120 12010 -29130 -29130 -0.00060956 -0.00034288 -0.00083814 1.9097e+05 2024-05-07 23:39:19,471 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.147787 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 23:39:26,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 110.23 -16598 12081 -28679 -28679 -0.00034288 -0.00059051 -0.00040002 1.913e+05 2024-05-07 23:39:44,412 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.154290 Performance: 66.859 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 23:39:52,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 110.83 -16803 12147 -28950 -28950 -0.00026668 -0.00068575 -0.0007429 1.9151e+05 2024-05-07 23:40:08,638 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.147282 Performance: 66.864 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 23:40:16,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 110.02 -16831 12058 -28889 -28889 -0.00040002 -0.00065718 -0.0007048 1.9174e+05 2024-05-07 23:40:32,592 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.145812 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:40:40,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 110.79 -16913 12143 -29056 -29056 -0.00063337 -0.00045717 -0.00015239 1.9199e+05 2024-05-07 23:40:58,809 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.151053 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:41:06,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 110.25 -16923 12083 -29006 -29006 -0.00047622 -0.0005667 -0.00072385 1.9228e+05 2024-05-07 23:41:22,093 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.158593 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:41:31,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 111.53 -16773 12224 -28997 -28997 -0.00032383 -0.0003524 -0.00073337 1.9255e+05 2024-05-07 23:41:47,085 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.153523 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:41:58,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 111.26 -17004 12194 -29199 -29199 -0.00057146 -0.00093339 -0.00032383 1.928e+05 2024-05-07 23:42:14,097 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.148479 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:42:24,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 111.77 -16919 12250 -29170 -29170 -0.00053336 -0.00053336 -0.00049527 1.9304e+05 2024-05-07 23:42:40,415 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.148484 Performance: 66.876 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:42:57,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 110.42 -17126 12102 -29228 -29228 -0.00069528 -0.00034288 -0.00051431 1.9332e+05 2024-05-07 23:43:19,422 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.153925 Performance: 66.831 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-07 23:43:36,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 109.59 -17382 12011 -29394 -29394 -0.00049527 -0.00087624 -0.00028573 1.9353e+05 2024-05-07 23:43:52,243 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.136176 Performance: 66.807 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:43:57,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 107.06 -17099 11734 -28833 -28833 -0.00045717 -0.00064766 -0.00043812 1.9385e+05 2024-05-07 23:44:13,751 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.149952 Performance: 66.822 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-07 23:44:19,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 110.28 -17362 12086 -29448 -29448 -0.00060956 -0.00032383 -0.00019049 1.9405e+05 2024-05-07 23:44:35,480 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.155394 Performance: 66.836 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-07 23:44:42,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 109.53 -16893 12004 -28897 -28897 -0.00040002 -0.00064766 -0.00020001 1.9432e+05 2024-05-07 23:44:58,568 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.157755 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-07 23:45:05,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 109.83 -16886 12038 -28924 -28924 -0.00043812 -0.0006667 -0.00030478 1.9457e+05 2024-05-07 23:45:21,619 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.157672 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 23:45:27,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 110.16 -17176 12074 -29250 -29250 -0.00059051 -0.00054289 -9.5243e-05 1.9481e+05 2024-05-07 23:45:43,929 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.157712 Performance: 66.867 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:45:51,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 110.78 -16788 12142 -28930 -28930 -0.0003143 -0.00034288 -0.00040002 1.951e+05 2024-05-07 23:46:07,191 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.154636 Performance: 66.875 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:46:13,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 108.91 -17383 11937 -29320 -29320 -0.00024763 -0.00053336 -0.00063813 1.9537e+05 2024-05-07 23:46:29,363 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.159307 Performance: 66.888 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:46:33,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 109.27 -17149 11976 -29126 -29126 -0.00038097 -0.00058099 -0.00017144 1.9565e+05 2024-05-07 23:46:50,411 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.152668 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:46:55,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 111.6 -16677 12232 -28908 -28908 -0.00049527 -0.00026668 -0.00072861 1.9589e+05 2024-05-07 23:47:11,104 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.149859 Performance: 66.921 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 23:47:25,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 109.88 -17238 12043 -29281 -29281 -7.6195e-05 -0.00063813 -0.00064766 1.9616e+05 2024-05-07 23:47:45,707 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.145909 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:48:10,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 109.63 -16950 12016 -28965 -28965 -0.00045717 -0.00079528 -0.00060956 1.9646e+05 2024-05-07 23:48:24,471 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.154363 Performance: 66.848 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-07 23:48:29,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 109.84 -17227 12038 -29266 -29266 -0.00060956 -0.00045717 -0.00076195 1.9675e+05 2024-05-07 23:48:45,176 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.147965 Performance: 66.865 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:48:51,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 110.3 -17283 12089 -29372 -29372 -0.00038097 -0.00022858 -0.00030478 1.9695e+05 2024-05-07 23:49:07,478 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.153351 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:49:13,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 110.03 -17172 12060 -29232 -29232 -0.00043812 -0.00053336 -0.00084767 1.9722e+05 2024-05-07 23:49:30,343 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.154245 Performance: 66.887 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:49:37,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 110.28 -16884 12086 -28971 -28971 -0.00047146 -0.00068575 -0.0007048 1.9747e+05 2024-05-07 23:49:52,562 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.156348 Performance: 66.899 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:49:59,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 111.35 -16770 12204 -28974 -28974 -0.00057146 -0.00072385 -0.0006667 1.9779e+05 2024-05-07 23:50:15,257 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.152118 Performance: 66.910 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:50:22,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 110.36 -17012 12095 -29107 -29107 -0.00058099 -0.00091434 -0.00027621 1.9806e+05 2024-05-07 23:50:37,851 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.159044 Performance: 66.921 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 23:50:44,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 111.36 -16996 12205 -29201 -29201 -0.00080005 -0.00041907 -0.00034288 1.9828e+05 2024-05-07 23:50:59,715 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.150814 Performance: 66.934 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-07 23:51:06,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 110.15 -16824 12073 -28897 -28897 -0.00053336 -0.00081909 -0.00083814 1.9858e+05 2024-05-07 23:51:22,237 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.142880 Performance: 66.945 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-07 23:51:30,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 112.62 -16546 12344 -28890 -28890 -0.00030478 -0.00053336 -0.0004286 1.9885e+05 2024-05-07 23:51:45,198 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.157043 Performance: 66.954 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-07 23:52:09,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 110.21 -16977 12079 -29056 -29056 -0.00064766 -0.00088576 -0.00045717 1.9908e+05 2024-05-07 23:52:24,969 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.150991 Performance: 66.908 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:52:47,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 110.05 -17049 12061 -29110 -29110 -0.00060956 -0.00062861 -0.000781 1.9932e+05 2024-05-07 23:53:02,067 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.153557 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:53:08,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 110.33 -16934 12092 -29025 -29025 -0.00047622 -0.00034288 -0.00076195 1.9957e+05 2024-05-07 23:53:24,333 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.152696 Performance: 66.882 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:53:30,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 110.47 -17115 12108 -29223 -29223 -0.00041907 -0.00057146 -0.00080957 1.9977e+05 2024-05-07 23:53:45,416 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.170182 Performance: 66.898 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:53:52,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 110.4 -17110 12100 -29210 -29210 -0.0004905 -0.00059051 -0.00071433 2.0002e+05 2024-05-07 23:54:07,134 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.151506 Performance: 66.912 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:54:23,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 108.66 -17430 11909 -29339 -29339 -0.00026668 -0.00036193 -0.00060956 2.0024e+05 2024-05-07 23:54:39,068 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.155523 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:54:45,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 109.77 -16837 12031 -28868 -28868 -0.00055241 -0.00034288 -0.00060956 2.0056e+05 2024-05-07 23:55:00,592 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.161403 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:55:12,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 110.53 -16919 12114 -29033 -29033 -0.00026668 -0.00059051 -0.00053336 2.0081e+05 2024-05-07 23:55:28,326 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.157907 Performance: 66.899 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:55:39,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 110.18 -17001 12076 -29078 -29078 -0.00038574 -0.00045717 -0.00024763 2.0105e+05 2024-05-07 23:55:54,549 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.148963 Performance: 66.898 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-07 23:56:04,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 111.52 -16931 12223 -29154 -29154 -0.00060956 -0.00076195 -0.00076195 2.0131e+05 2024-05-07 23:56:19,119 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.156719 Performance: 66.902 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-07 23:56:39,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 110.95 -16958 12160 -29118 -29118 -0.00059051 -0.00038097 -0.0006667 2.0161e+05 2024-05-07 23:56:54,842 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.160031 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-07 23:57:20,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 109.94 -16960 12049 -29009 -29009 -0.00011429 -0.00043812 -0.00068575 2.0188e+05 2024-05-07 23:57:34,643 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.146043 Performance: 66.824 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-07 23:57:48,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 110.07 -17161 12064 -29225 -29225 -0.00030478 -0.00038097 -0.00072385 2.0212e+05 2024-05-07 23:58:03,166 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.170233 Performance: 66.815 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-07 23:58:19,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 108.49 -17282 11891 -29173 -29173 -0.00024763 -0.00060956 -0.00058575 2.0239e+05 2024-05-07 23:58:33,996 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.158639 Performance: 66.799 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:58:44,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 108.84 -17201 11929 -29130 -29130 -0.00060956 -0.00083814 -0.00053336 2.0269e+05 2024-05-07 23:58:59,703 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.148023 Performance: 66.800 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:59:10,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 110.05 -17172 12061 -29233 -29233 -0.00079052 -0.00076195 -0.00038097 2.0293e+05 2024-05-07 23:59:26,551 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.149700 Performance: 66.797 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:59:34,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 109.43 -17028 11994 -29022 -29022 -0.00049527 -0.0007429 -0.00060956 2.0318e+05 2024-05-07 23:59:49,846 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.159634 Performance: 66.805 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-07 23:59:56,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 110.21 -17274 12079 -29353 -29353 -0.00062861 -0.00076195 -0.00057146 2.0343e+05 2024-05-08 00:00:12,144 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.159988 Performance: 66.817 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:00:18,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 110.05 -17223 12061 -29284 -29284 -0.00060956 -0.00041907 -0.00049527 2.0363e+05 2024-05-08 00:00:34,125 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.159714 Performance: 66.829 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:00:39,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 109.53 -17114 12005 -29119 -29119 -0.00017144 -0.00068575 -0.00038097 2.039e+05 2024-05-08 00:00:55,151 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.163614 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:01:13,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 111.31 -16909 12200 -29109 -29109 -0.00064289 -0.0006667 -0.00059051 2.0416e+05 2024-05-08 00:01:29,888 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.149982 Performance: 66.816 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:01:49,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 109.38 -17351 11988 -29339 -29339 -0.00033335 -0.00080005 -0.00092386 2.0438e+05 2024-05-08 00:02:04,813 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.154020 Performance: 66.787 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:02:10,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 107.56 -17334 11788 -29123 -29123 -0.00026668 -0.00051431 -0.00045717 2.0467e+05 2024-05-08 00:02:26,836 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.157192 Performance: 66.799 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 00:02:33,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 110.66 -16978 12129 -29106 -29106 -0.00037145 -0.00041907 -0.0007048 2.0493e+05 2024-05-08 00:02:48,265 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.155002 Performance: 66.813 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:02:53,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 110.05 -17310 12062 -29372 -29372 -0.00040002 -0.00026668 -0.00076195 2.0513e+05 2024-05-08 00:03:08,972 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.149469 Performance: 66.830 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:03:15,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 109.6 -16855 12012 -28867 -28867 -0.00038097 -0.00038097 -0.00030478 2.0546e+05 2024-05-08 00:03:30,436 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.147639 Performance: 66.844 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:03:36,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 110.36 -17002 12096 -29098 -29098 -0.00030478 -0.00038097 -0.00049527 2.0573e+05 2024-05-08 00:03:52,277 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.131086 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:03:58,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 110.93 -16974 12159 -29132 -29132 -0.00052384 -0.00065718 -0.00059051 2.0604e+05 2024-05-08 00:04:14,293 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.140859 Performance: 66.869 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:04:26,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 109.45 -17215 11996 -29211 -29211 -0.00047622 -0.00085719 -0.00064766 2.0624e+05 2024-05-08 00:04:42,317 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.145369 Performance: 66.862 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:04:47,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 110.33 -17193 12092 -29285 -29285 -0.00040002 -0.00030478 -0.00026668 2.0651e+05 2024-05-08 00:05:04,476 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.143182 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:05:12,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 110.01 -17171 12058 -29229 -29229 -0.00049527 -0.00021906 -0.00017144 2.0674e+05 2024-05-08 00:05:27,905 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.144900 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:05:47,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 108.56 -17208 11898 -29106 -29106 -0.00045717 -0.00062861 -0.00047622 2.07e+05 2024-05-08 00:06:03,092 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.159563 Performance: 66.852 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:06:23,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 109.34 -17480 11984 -29463 -29463 -0.00041907 -0.00068575 -0.00064766 2.073e+05 2024-05-08 00:06:38,553 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.156557 Performance: 66.821 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:06:45,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 109.94 -17240 12050 -29290 -29290 -0.00017144 -0.00053336 -0.00053336 2.0756e+05 2024-05-08 00:07:00,299 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.147194 Performance: 66.834 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:07:10,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 108.41 -17397 11882 -29278 -29278 -0.0003524 -0.00049527 -0.000781 2.0781e+05 2024-05-08 00:07:24,397 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.128666 Performance: 66.840 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:07:36,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 109.53 -17191 12004 -29196 -29196 -0.00022858 -0.0005667 -0.00045717 2.0804e+05 2024-05-08 00:07:52,222 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.148835 Performance: 66.834 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:08:00,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 110.7 -16864 12132 -28996 -28996 -0.00045717 -0.00059051 -0.00011429 2.0829e+05 2024-05-08 00:08:16,361 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.151384 Performance: 66.839 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:08:25,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 111.29 -16835 12198 -29033 -29033 -0.00087624 -0.00038097 -0.00081909 2.0852e+05 2024-05-08 00:08:41,400 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.155409 Performance: 66.842 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:08:48,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 112.37 -16648 12316 -28964 -28964 -0.00060956 -0.00068575 -0.00051431 2.0876e+05 2024-05-08 00:09:04,265 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.155323 Performance: 66.851 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:09:09,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 111.39 -17098 12208 -29306 -29306 -0.00033335 -0.00034288 -0.00047622 2.0897e+05 2024-05-08 00:09:25,445 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.164748 Performance: 66.866 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:09:31,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 109.57 -16913 12009 -28921 -28921 -0.00058099 -0.00064766 -0.00044764 2.0927e+05 2024-05-08 00:09:47,832 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.162107 Performance: 66.877 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:09:55,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 110.58 -16952 12120 -29072 -29072 -0.00068575 -0.00015239 -0.0003524 2.0953e+05 2024-05-08 00:10:15,754 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.145733 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:10:34,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 109.53 -17044 12005 -29049 -29049 -0.00087624 -0.00038097 -0.00068575 2.0978e+05 2024-05-08 00:10:48,981 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.131212 Performance: 66.847 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:11:05,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 111.21 -16814 12189 -29002 -29002 -0.00080005 -0.00053336 -0.00022858 2.1002e+05 2024-05-08 00:11:20,427 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.146437 Performance: 66.830 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:11:28,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 110.05 -17206 12062 -29267 -29267 -0.00012382 -0.00064766 -0.00080005 2.1028e+05 2024-05-08 00:11:42,876 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.136406 Performance: 66.840 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:11:48,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 109.74 -17013 12027 -29041 -29041 -0.00040002 -0.00076195 -0.00038097 2.105e+05 2024-05-08 00:12:03,268 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.137029 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:12:09,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 109.81 -17082 12035 -29117 -29117 -0.00052384 -0.00028573 -0.00030478 2.1076e+05 2024-05-08 00:12:25,396 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.143557 Performance: 66.869 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:12:32,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 110.19 -16995 12077 -29071 -29071 -0.00013334 -0.00047622 -0.0003905 2.1101e+05 2024-05-08 00:12:48,235 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.149359 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:12:53,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 110.42 -17223 12102 -29326 -29326 -0.00043812 -0.00095243 -0.0003905 2.1124e+05 2024-05-08 00:13:09,102 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.149313 Performance: 66.894 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:13:18,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 112.35 -16653 12314 -28966 -28966 -0.00030478 -0.00053336 -0.00020954 2.1152e+05 2024-05-08 00:13:34,170 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.158686 Performance: 66.896 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:13:39,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 109.47 -17235 11998 -29233 -29233 -0.00057146 -0.00024763 -0.00080005 2.1173e+05 2024-05-08 00:13:57,088 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.153366 Performance: 66.905 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:14:06,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 108.54 -17114 11896 -29011 -29011 -0.00041907 -0.00081909 -0.00089529 2.1199e+05 2024-05-08 00:14:21,860 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.155704 Performance: 66.909 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:14:36,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 109.6 -17257 12013 -29270 -29270 -0.00057146 -0.0007048 -0.00083814 2.1226e+05 2024-05-08 00:14:53,088 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.153391 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:15:10,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 110.59 -16986 12121 -29106 -29106 -0.00038097 -0.00024763 -0.00011429 2.125e+05 2024-05-08 00:15:30,056 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.140119 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:15:37,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 109.54 -17015 12006 -29021 -29021 -0.00091434 -0.00085719 -0.00037145 2.128e+05 2024-05-08 00:15:52,870 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.133102 Performance: 66.867 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:16:01,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 109.13 -17137 11961 -29098 -29098 -0.00053336 -0.00019049 -0.00072385 2.131e+05 2024-05-08 00:16:16,645 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.137193 Performance: 66.873 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:16:21,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 113.09 -16681 12395 -29076 -29076 -0.00045717 -0.00015239 -0.00030478 2.1335e+05 2024-05-08 00:16:39,251 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.143334 Performance: 66.883 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:16:47,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 111.13 -16990 12180 -29170 -29170 -0.00040002 -0.00095243 -0.00030478 2.1359e+05 2024-05-08 00:17:02,223 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.138783 Performance: 66.892 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:17:09,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 111.04 -17160 12170 -29331 -29331 -0.00059051 -0.000781 -0.000781 2.1387e+05 2024-05-08 00:17:24,326 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.143993 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:17:35,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 110.08 -17057 12065 -29123 -29123 -0.00047622 -3.8097e-05 -0.00049527 2.1412e+05 2024-05-08 00:17:50,845 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.148327 Performance: 66.901 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:18:01,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 108.29 -17439 11869 -29308 -29308 -0.00049527 -0.00059051 -0.00071433 2.1436e+05 2024-05-08 00:18:16,013 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.181434 Performance: 66.903 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:18:24,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 111.34 -17012 12203 -29214 -29214 -0.00022858 -0.00059051 -0.00047622 2.1464e+05 2024-05-08 00:18:39,444 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.146849 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:18:48,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 109.45 -17209 11996 -29205 -29205 -0.00068575 -0.00049527 -0.00076195 2.1489e+05 2024-05-08 00:19:04,267 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.152296 Performance: 66.914 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:19:24,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 109.01 -17548 11947 -29495 -29495 -0.00062861 -0.00019049 -0.00057146 2.151e+05 2024-05-08 00:19:38,771 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.142000 Performance: 66.887 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:20:00,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 109.35 -17238 11985 -29222 -29222 -0.00055241 -0.00030478 -0.00038097 2.154e+05 2024-05-08 00:20:14,256 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.143726 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:20:20,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 110.03 -17227 12059 -29286 -29286 -0.00030478 -0.00011429 -0.00064766 2.1564e+05 2024-05-08 00:20:36,223 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.153323 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:20:43,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 110.04 -17175 12060 -29235 -29235 -0.00034288 -0.00036193 -0.00030478 2.1583e+05 2024-05-08 00:20:58,049 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.157697 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:21:03,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 111.83 -16733 12257 -28989 -28989 -0.00060956 -0.00041907 -0.00080005 2.1621e+05 2024-05-08 00:21:20,966 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.166137 Performance: 66.891 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:21:27,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 111.64 -16676 12236 -28912 -28912 0 -0.00057146 -0.00061908 2.1644e+05 2024-05-08 00:21:41,867 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.142906 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:21:48,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 110.48 -17071 12109 -29180 -29180 -0.00057146 -0.00053813 -0.00049527 2.1667e+05 2024-05-08 00:22:03,110 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.150891 Performance: 66.920 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:22:10,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 109.71 -17292 12024 -29316 -29316 -0.00057146 -0.00053336 -0.00063813 2.169e+05 2024-05-08 00:22:24,825 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.143886 Performance: 66.932 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:22:39,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 109.18 -17226 11967 -29192 -29192 -0.00049527 -0.00041907 -0.00049527 2.1714e+05 2024-05-08 00:22:53,336 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.156854 Performance: 66.924 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:22:59,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 110.92 -17107 12157 -29264 -29264 -0.00060956 -0.00083814 -0.00040002 2.1742e+05 2024-05-08 00:23:14,002 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.157218 Performance: 66.940 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:23:25,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 110.67 -16873 12130 -29003 -29003 -0.00022858 -0.00049527 -0.00060956 2.1766e+05 2024-05-08 00:23:39,718 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.152665 Performance: 66.940 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:24:01,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 112.1 -16637 12286 -28923 -28923 -0.00043812 -0.00068575 -0.00095243 2.1789e+05 2024-05-08 00:24:16,835 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.142339 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:24:38,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 111 -16629 12165 -28794 -28794 -0.00064766 -0.00028573 -0.00030478 2.1819e+05 2024-05-08 00:24:53,499 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.152069 Performance: 66.873 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:24:58,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 109.5 -17104 12002 -29106 -29106 -0.00057146 -0.00045717 -0.00020954 2.1839e+05 2024-05-08 00:25:15,713 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.142132 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:25:23,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 111.15 -17003 12183 -29186 -29186 -0.00068575 -0.00087624 -0.000781 2.1857e+05 2024-05-08 00:25:38,319 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.149270 Performance: 66.894 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:25:45,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 109.46 -17001 11997 -28998 -28998 -0.00029525 -0.00080005 -0.00032383 2.1882e+05 2024-05-08 00:25:59,734 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.142490 Performance: 66.907 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:26:12,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 109.47 -17049 11998 -29047 -29047 -0.00022858 -0.00045717 -0.0007429 2.1908e+05 2024-05-08 00:26:27,043 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.156638 Performance: 66.903 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:26:32,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 110.38 -17149 12097 -29246 -29246 -0.00080005 -0.00030478 -0.00047622 2.1937e+05 2024-05-08 00:26:48,279 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.154809 Performance: 66.916 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:27:01,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 110.28 -16820 12087 -28907 -28907 -0.00049527 -0.00091434 -0.00072385 2.196e+05 2024-05-08 00:27:18,351 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.161841 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:27:26,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 109.78 -17249 12032 -29281 -29281 -0.00057146 -0.00045717 -0.00053336 2.1985e+05 2024-05-08 00:27:42,840 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.163401 Performance: 66.908 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:27:52,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 109.85 -16962 12039 -29002 -29002 -0.00047622 -0.00059051 -0.00062861 2.2009e+05 2024-05-08 00:28:07,196 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.157788 Performance: 66.912 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:28:27,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 110.21 -17072 12079 -29151 -29151 -0.00047622 -0.00047622 -0.00060003 2.2033e+05 2024-05-08 00:28:42,524 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.150000 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:29:01,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 110.46 -17124 12107 -29231 -29231 -0.00038097 -0.00029525 -0.00060956 2.2056e+05 2024-05-08 00:29:15,381 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.147460 Performance: 66.863 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:29:24,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 110.22 -17042 12081 -29123 -29123 -0.00032383 -0.00045717 -0.00062861 2.2078e+05 2024-05-08 00:29:39,797 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.146821 Performance: 66.867 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:29:46,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 109.57 -16974 12008 -28982 -28982 -0.00052384 -0.0007048 -0.00032383 2.2098e+05 2024-05-08 00:30:08,718 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.156348 Performance: 66.858 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:30:15,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 111.04 -16603 12170 -28773 -28773 -0.00045717 -0.00053336 -0.00075242 2.2122e+05 2024-05-08 00:30:30,446 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.160861 Performance: 66.870 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:30:37,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 109.1 -17061 11958 -29019 -29019 -0.00030478 -0.00049527 -0.00049527 2.2147e+05 2024-05-08 00:30:52,573 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.148268 Performance: 66.881 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:30:58,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 109.73 -17382 12026 -29409 -29409 -0.00043812 -0.00041907 -0.00028573 2.2171e+05 2024-05-08 00:31:14,163 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.139210 Performance: 66.894 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:31:21,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 108.62 -17369 11905 -29274 -29274 -0.00045241 -0.00069528 -0.00054289 2.2205e+05 2024-05-08 00:31:36,310 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.141518 Performance: 66.905 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:31:42,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 110.84 -17250 12148 -29398 -29398 -0.00076195 -0.00040002 -0.00049527 2.2225e+05 2024-05-08 00:31:57,612 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.153170 Performance: 66.918 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:32:05,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 110.38 -17057 12098 -29155 -29155 -0.00038097 -0.00020954 -0.00022858 2.2258e+05 2024-05-08 00:32:20,216 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.157274 Performance: 66.928 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:32:28,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 112.76 -17026 12358 -29384 -29384 -0.00038097 -0.00083814 -0.00038097 2.2278e+05 2024-05-08 00:32:44,067 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.154778 Performance: 66.933 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:32:53,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 110.55 -17095 12117 -29212 -29212 -0.00047622 -0.00049527 -0.00062861 2.2302e+05 2024-05-08 00:33:07,178 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.145823 Performance: 66.941 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:33:16,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 111.28 -17061 12196 -29257 -29257 -0.00026668 -0.00062861 -0.00029525 2.2325e+05 2024-05-08 00:33:31,609 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.154483 Performance: 66.946 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:33:37,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 110.12 -17201 12069 -29270 -29270 -0.00068575 -0.00068575 -0.00047622 2.2355e+05 2024-05-08 00:33:52,946 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.149756 Performance: 66.959 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 00:34:01,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 108.77 -17183 11921 -29104 -29104 -0.00051431 -0.00083814 -0.00039526 2.2384e+05 2024-05-08 00:34:16,446 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.143114 Performance: 66.966 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 00:34:30,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 110.16 -17210 12074 -29284 -29284 -0.0003905 -0.00036193 -0.00045717 2.2406e+05 2024-05-08 00:34:45,154 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.131048 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 00:35:12,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 109.8 -17103 12034 -29138 -29138 -4.7622e-05 -0.00020954 -0.00086672 2.2433e+05 2024-05-08 00:35:26,560 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.137769 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:35:39,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 109.78 -17131 12032 -29163 -29163 -0.0006667 -0.00015239 -0.00068575 2.2458e+05 2024-05-08 00:35:53,979 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.144765 Performance: 66.906 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:35:59,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 110.95 -16720 12160 -28880 -28880 -0.00048574 -0.00087624 -0.00038097 2.2487e+05 2024-05-08 00:36:15,946 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.174101 Performance: 66.918 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:36:21,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 109.49 -16918 12000 -28918 -28918 -0.00030478 -0.00080005 -0.00043812 2.2511e+05 2024-05-08 00:36:37,543 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.153005 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:36:44,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 110.29 -17157 12087 -29245 -29245 -0.00049527 -0.00040002 -0.00020954 2.2533e+05 2024-05-08 00:36:59,099 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.141006 Performance: 66.943 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:37:07,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 111.36 -16700 12205 -28905 -28905 -0.00060956 -0.00057146 -0.00081909 2.2563e+05 2024-05-08 00:37:22,388 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.133258 Performance: 66.950 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 00:37:31,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 108.92 -17031 11938 -28969 -28969 -0.00038097 -0.00030478 -0.00045717 2.2588e+05 2024-05-08 00:37:46,679 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.141578 Performance: 66.955 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 00:37:50,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 110.12 -16859 12069 -28928 -28928 -0.00021906 -0.00056194 -0.00011429 2.2618e+05 2024-05-08 00:38:08,546 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.146923 Performance: 66.966 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 00:38:15,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 111.05 -16981 12171 -29153 -29153 -0.00060956 -0.00044764 -0.00047622 2.2641e+05 2024-05-08 00:38:30,295 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.146363 Performance: 66.978 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 00:38:37,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 110.07 -16820 12064 -28884 -28884 -0.00053336 -0.00040002 -0.00017144 2.2673e+05 2024-05-08 00:38:51,481 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.143339 Performance: 66.991 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 00:38:56,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 109.64 -16987 12016 -29003 -29003 -0.00024287 -0.00070956 -0.00025716 2.2697e+05 2024-05-08 00:39:11,830 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.139339 Performance: 67.007 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 00:39:18,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 108.48 -17075 11889 -28964 -28964 -0.00030478 -0.0007048 -0.00085719 2.2724e+05 2024-05-08 00:39:33,640 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.148991 Performance: 67.019 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 00:40:24,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 110.93 -16965 12158 -29124 -29124 -0.00040002 -0.00054289 -0.00047622 2.2747e+05 2024-05-08 00:40:39,634 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.141738 Performance: 66.902 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:41:17,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 110.37 -16956 12097 -29053 -29053 -0.00041907 -0.00022858 -0.00068575 2.2777e+05 2024-05-08 00:41:32,683 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.149924 Performance: 66.823 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:42:26,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 109.69 -17020 12022 -29042 -29042 -0.00040955 -0.00030478 -0.00076195 2.2804e+05 2024-05-08 00:42:41,359 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.148447 Performance: 66.699 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 00:42:48,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 111.01 -17087 12167 -29254 -29254 -0.00034288 -0.00053336 -0.00045717 2.2826e+05 2024-05-08 00:43:02,475 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.140339 Performance: 66.713 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 00:43:07,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 110.15 -16821 12073 -28894 -28894 -0.00064766 -0.00058099 -0.00051431 2.285e+05 2024-05-08 00:43:23,356 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.148762 Performance: 66.728 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 00:43:31,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 110.38 -16958 12097 -29056 -29056 -0.0003143 -0.00064766 -0.00030478 2.2877e+05 2024-05-08 00:43:45,135 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.146563 Performance: 66.739 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 00:43:55,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 110.23 -17013 12082 -29095 -29095 -0.00030478 -0.00015239 -0.00053336 2.29e+05 2024-05-08 00:44:08,843 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.133433 Performance: 66.746 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 00:44:16,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 108.56 -17026 11898 -28924 -28924 -0.00015239 -0.00045717 -0.00068575 2.2926e+05 2024-05-08 00:44:31,116 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.145394 Performance: 66.756 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 00:44:37,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 112.46 -16679 12326 -29004 -29004 -0.0004286 -0.00064766 -0.00075242 2.2954e+05 2024-05-08 00:44:52,685 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.151634 Performance: 66.768 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 00:44:59,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 110.21 -17134 12079 -29213 -29213 -0.00053336 -0.00057146 -0.00049527 2.2973e+05 2024-05-08 00:45:14,923 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.148585 Performance: 66.779 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:45:21,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 110.15 -17179 12072 -29251 -29251 -0.00072385 -0.000781 -0.00051431 2.2996e+05 2024-05-08 00:45:36,760 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.155427 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:45:44,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 111.7 -16964 12242 -29206 -29206 -0.00019049 -0.00038097 -0.00030478 2.3023e+05 2024-05-08 00:46:00,828 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.160227 Performance: 66.796 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:46:07,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 109.36 -17065 11986 -29050 -29050 -0.00053336 -0.00019049 -0.00022858 2.3049e+05 2024-05-08 00:46:22,658 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.161725 Performance: 66.807 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 00:46:29,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 110.88 -16615 12153 -28768 -28768 -0.00064766 -0.00061908 -0.00072385 2.3075e+05 2024-05-08 00:46:44,244 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.147854 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:47:00,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 108.73 -16861 11917 -28778 -28778 -0.00083814 -0.00059051 -0.00055241 2.3103e+05 2024-05-08 00:47:13,888 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.141327 Performance: 66.809 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 00:47:32,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 109.92 -16956 12047 -29003 -29003 -0.00068575 -0.00089529 -0.00083814 2.3126e+05 2024-05-08 00:47:46,354 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.142843 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:47:59,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 107.9 -17154 11826 -28979 -28979 -0.00062861 -0.00085719 -0.00054289 2.3155e+05 2024-05-08 00:48:15,045 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.157196 Performance: 66.782 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:48:22,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 110.6 -16978 12122 -29101 -29101 -0.00024763 -0.00019049 -0.00089529 2.3177e+05 2024-05-08 00:48:37,215 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.148589 Performance: 66.792 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:48:49,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 111.65 -16950 12237 -29187 -29187 -0.00044764 -0.00020954 -0.00083814 2.3204e+05 2024-05-08 00:49:05,434 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.152826 Performance: 66.786 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 00:49:11,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 109.74 -17330 12028 -29359 -29359 -0.00038097 -0.00049527 -0.00049527 2.3226e+05 2024-05-08 00:49:27,017 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.158263 Performance: 66.798 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 00:49:34,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 109.17 -17199 11965 -29164 -29164 -0.00024763 -0.00043812 -0.00059051 2.3254e+05 2024-05-08 00:49:48,348 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.150583 Performance: 66.811 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 00:49:55,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 109.47 -17037 11998 -29035 -29035 -0.00036193 -0.0007429 -0.00034288 2.3284e+05 2024-05-08 00:50:09,909 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.151328 Performance: 66.823 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:50:18,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 108.5 -17350 11892 -29242 -29242 -0.00040002 -0.00080005 -0.00062861 2.3305e+05 2024-05-08 00:50:37,897 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.148971 Performance: 66.817 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:50:48,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 110.33 -16760 12092 -28852 -28852 -0.00017144 -0.00019049 -0.00022858 2.3335e+05 2024-05-08 00:51:02,346 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.152333 Performance: 66.821 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 00:51:09,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 109.2 -17288 11969 -29256 -29256 -0.00049527 -0.00019049 -0.0007048 2.3358e+05 2024-05-08 00:51:24,529 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.145777 Performance: 66.831 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:51:30,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 109.96 -17058 12052 -29110 -29110 -0.00071433 -0.00019049 -0.00019049 2.3385e+05 2024-05-08 00:51:46,801 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.163187 Performance: 66.841 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:51:53,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 110.71 -16860 12134 -28994 -28994 -0.00050479 -0.00084767 -0.00060956 2.3417e+05 2024-05-08 00:52:07,799 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.140360 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:52:15,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 109.94 -17075 12049 -29125 -29125 -0.0004905 -0.00097148 -0.00057146 2.3441e+05 2024-05-08 00:52:29,761 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.137383 Performance: 66.866 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:52:36,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 109.47 -17156 11998 -29154 -29154 -0.00062861 -0.00028573 -0.00019049 2.3465e+05 2024-05-08 00:52:53,713 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.154832 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:52:59,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 109.25 -17340 11974 -29314 -29314 -0.00060956 -0.00080005 -0.00064766 2.3486e+05 2024-05-08 00:53:15,138 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.163453 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:53:22,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 110.19 -16994 12077 -29071 -29071 -0.00034288 -0.00060956 -0.00085719 2.3512e+05 2024-05-08 00:53:38,726 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.146999 Performance: 66.890 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:54:01,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 109.09 -17192 11956 -29149 -29149 -0.00047622 -0.00057146 -0.00038097 2.3537e+05 2024-05-08 00:54:16,460 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.154943 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:54:37,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 110.73 -16956 12136 -29092 -29092 -0.00080957 -7.6195e-05 -0.00064766 2.3558e+05 2024-05-08 00:54:51,587 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.149531 Performance: 66.831 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:54:58,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 109.21 -17448 11969 -29418 -29418 -0.00054289 -0.00043812 -0.00051431 2.358e+05 2024-05-08 00:55:12,407 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.132187 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 00:55:18,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 110.71 -17051 12134 -29185 -29185 -0.00049527 -0.00076195 -0.0007048 2.3607e+05 2024-05-08 00:55:33,790 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.134534 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 00:55:40,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 111.86 -16888 12260 -29148 -29148 -0.00057146 -0.00072385 -0.00057146 2.3633e+05 2024-05-08 00:55:56,189 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.139112 Performance: 66.867 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:56:02,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 110.29 -17118 12088 -29206 -29206 -0.00034288 -0.00072385 -0.00037145 2.3654e+05 2024-05-08 00:56:17,999 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.150711 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 00:56:24,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 111.74 -16904 12247 -29151 -29151 -0.00060956 -0.00041907 -0.00024763 2.3676e+05 2024-05-08 00:56:39,315 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.151030 Performance: 66.891 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:56:46,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 109.31 -17296 11981 -29277 -29277 -0.00026668 -0.00060956 -0.00081909 2.3702e+05 2024-05-08 00:57:01,660 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.155611 Performance: 66.900 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:57:08,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 109.54 -17335 12006 -29341 -29341 -0.00030478 -0.00028573 -0.00032383 2.3729e+05 2024-05-08 00:57:23,166 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.151731 Performance: 66.912 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:57:29,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 110.92 -16681 12157 -28838 -28838 -0.00026668 -0.00030478 -0.00062861 2.3755e+05 2024-05-08 00:57:43,359 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.153535 Performance: 66.928 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:57:54,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 111.2 -16990 12187 -29177 -29177 0.00014287 -0.00023811 -0.00083814 2.3774e+05 2024-05-08 00:58:09,001 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.152002 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 00:58:17,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 110.21 -17065 12079 -29144 -29144 0.00019049 -0.00041907 -0.00068575 2.3803e+05 2024-05-08 00:58:32,118 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.161008 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 00:58:51,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 110.49 -17003 12110 -29113 -29113 -0.00040002 -0.00055241 -0.00029525 2.3825e+05 2024-05-08 00:59:07,123 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.140783 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 00:59:26,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 111.18 -16713 12185 -28898 -28898 0.00015239 -0.00040002 -0.00053336 2.3857e+05 2024-05-08 00:59:40,845 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.153010 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 00:59:47,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 109.09 -17174 11956 -29130 -29130 -0.00030478 -0.00055241 -0.00071433 2.3875e+05 2024-05-08 01:00:01,177 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.137661 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 01:00:08,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 109.83 -17063 12038 -29101 -29101 -0.00014287 -0.00068575 -0.00041907 2.39e+05 2024-05-08 01:00:23,198 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.151377 Performance: 66.914 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 01:00:31,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 109.39 -16724 11990 -28714 -28714 -0.00068575 -0.00015715 -0.00076195 2.3933e+05 2024-05-08 01:00:45,242 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.152875 Performance: 66.925 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:00:51,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 109.26 -17304 11975 -29279 -29279 -0.0003905 -0.00054289 -0.00081909 2.3952e+05 2024-05-08 01:01:05,573 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.133771 Performance: 66.940 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:01:11,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 111.67 -16814 12239 -29052 -29052 -0.00053336 -0.00055241 -0.00068575 2.3983e+05 2024-05-08 01:01:27,505 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.132044 Performance: 66.951 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:01:34,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 111.95 -16999 12270 -29269 -29269 -0.00087624 -0.00060956 -0.00053336 2.4008e+05 2024-05-08 01:01:49,481 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.139797 Performance: 66.961 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:01:55,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 109.42 -17128 11993 -29121 -29121 -0.00053336 -0.00050479 -0.00072385 2.4036e+05 2024-05-08 01:02:10,284 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.132512 Performance: 66.975 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:02:15,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 109.93 -17274 12048 -29322 -29322 -0.00041907 -0.00059051 -0.00063813 2.4059e+05 2024-05-08 01:02:33,080 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.130539 Performance: 66.983 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:02:39,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 110.25 -17211 12083 -29294 -29294 -0.00060956 -0.00043812 -0.00049527 2.4082e+05 2024-05-08 01:02:54,863 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.148605 Performance: 66.994 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:03:04,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 107.89 -17685 11825 -29510 -29510 -0.00082862 -0.00045717 -0.0006667 2.4104e+05 2024-05-08 01:03:20,768 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.130500 Performance: 66.994 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:03:42,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 110.44 -17002 12104 -29106 -29106 -0.00045717 -0.00091434 -0.00091434 2.4134e+05 2024-05-08 01:03:57,575 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.135641 Performance: 66.964 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:04:21,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 108.9 -17272 11935 -29207 -29207 -0.00043812 -0.00080005 -0.00045717 2.4163e+05 2024-05-08 01:04:37,269 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.146656 Performance: 66.926 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:04:44,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 109.68 -17315 12021 -29336 -29336 -0.00060956 -0.00057146 -0.00087624 2.4186e+05 2024-05-08 01:04:58,299 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.137054 Performance: 66.939 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:05:06,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 108.86 -17364 11931 -29295 -29295 -0.00051431 -0.00049527 -0.00038097 2.4211e+05 2024-05-08 01:05:20,960 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.140185 Performance: 66.948 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:05:26,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 109.28 -17404 11977 -29381 -29381 -0.00051908 -0.00072385 -0.00054289 2.4236e+05 2024-05-08 01:05:42,543 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.131136 Performance: 66.959 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:05:53,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 109.8 -17247 12034 -29281 -29281 -0.00034288 -0.0007429 -0.00068575 2.4267e+05 2024-05-08 01:06:08,346 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.138282 Performance: 66.959 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:06:22,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 109.64 -17233 12017 -29249 -29249 -0.00038097 -0.00064766 -0.00011429 2.4288e+05 2024-05-08 01:06:37,637 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.157312 Performance: 66.950 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:06:45,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 111.25 -16947 12194 -29141 -29141 -7.6195e-05 -0.00038097 -0.00058575 2.4319e+05 2024-05-08 01:07:00,435 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.144293 Performance: 66.958 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:07:06,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 108.41 -17403 11881 -29284 -29284 -0.0003905 -0.00030478 -0.00064766 2.4338e+05 2024-05-08 01:07:21,560 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.147571 Performance: 66.971 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:07:28,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 109.78 -17094 12032 -29126 -29126 -0.00071433 -0.00032383 -0.00083814 2.4365e+05 2024-05-08 01:07:44,437 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.160117 Performance: 66.979 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:07:51,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 110.04 -17220 12060 -29280 -29280 -0.00068575 -0.00087624 -0.00038097 2.4393e+05 2024-05-08 01:08:06,316 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.145177 Performance: 66.989 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:08:12,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 109.78 -17145 12032 -29177 -29177 -0.00051431 -0.00063813 -0.00038097 2.4421e+05 2024-05-08 01:08:27,036 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.135912 Performance: 67.003 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:08:37,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 110.53 -17155 12114 -29269 -29269 -0.00036193 -0.0005667 -0.00043812 2.4444e+05 2024-05-08 01:08:52,884 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.129668 Performance: 67.003 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:09:17,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 108.99 -17289 11945 -29234 -29234 -0.00047622 -0.00022858 -0.00057146 2.4468e+05 2024-05-08 01:09:33,110 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.145749 Performance: 66.964 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:09:54,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 111.83 -17110 12256 -29366 -29366 -0.00020477 -0.00081909 -0.00015239 2.4492e+05 2024-05-08 01:10:09,513 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.147195 Performance: 66.935 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:10:17,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 109.89 -16881 12044 -28925 -28925 -0.00053336 -0.00087624 -0.00083814 2.4521e+05 2024-05-08 01:10:32,568 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.151296 Performance: 66.943 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:10:39,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 110.28 -16615 12087 -28702 -28702 -0.00040002 -0.00057146 -0.00060956 2.4546e+05 2024-05-08 01:10:54,457 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.161994 Performance: 66.953 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:11:00,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 108.57 -16881 11899 -28780 -28780 -0.00030478 -0.00051431 -0.00034288 2.4569e+05 2024-05-08 01:11:16,898 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.138768 Performance: 66.962 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:11:24,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 111.04 -16599 12171 -28770 -28770 -0.00053336 -0.00047622 -0.00051431 2.459e+05 2024-05-08 01:11:38,106 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.140667 Performance: 66.975 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:11:46,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 109.61 -16783 12013 -28797 -28797 -0.00036193 -0.00047622 -0.0007429 2.4617e+05 2024-05-08 01:12:01,270 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.134474 Performance: 66.982 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:12:09,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 109.03 -16909 11950 -28859 -28859 -5.7146e-05 -0.00086672 -0.00080005 2.4635e+05 2024-05-08 01:12:23,876 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.137440 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:12:32,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 110.5 -16967 12111 -29078 -29078 -0.00087148 -0.00022858 -0.00072385 2.4662e+05 2024-05-08 01:12:46,034 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.133845 Performance: 67.000 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:12:54,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 108.77 -17083 11922 -29004 -29004 -0.00076195 -0.00026668 -0.00051431 2.4688e+05 2024-05-08 01:13:09,430 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.138132 Performance: 67.006 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:13:18,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 110.96 -16896 12162 -29058 -29058 -0.00041907 -0.00089529 -0.00060956 2.4719e+05 2024-05-08 01:13:32,831 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.151406 Performance: 67.013 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:13:44,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 110.15 -17038 12072 -29110 -29110 -0.00027621 -0.00045717 -0.00055241 2.4743e+05 2024-05-08 01:13:58,705 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.148162 Performance: 67.013 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:14:08,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 110.88 -17115 12153 -29268 -29268 -0.00024763 -0.00026668 -0.00067623 2.4769e+05 2024-05-08 01:14:22,208 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.139070 Performance: 67.019 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:14:50,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 111.27 -16930 12195 -29125 -29125 -0.00041907 -0.00060956 -0.00051431 2.4799e+05 2024-05-08 01:15:05,858 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.150137 Performance: 66.971 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:15:24,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 109.86 -17058 12041 -29099 -29099 -0.00060956 -0.00034288 -0.00038097 2.4827e+05 2024-05-08 01:15:39,779 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.133212 Performance: 66.949 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:15:47,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 109.97 -17124 12053 -29177 -29177 -0.00076195 -0.00041907 -0.00063813 2.4857e+05 2024-05-08 01:16:01,514 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.162073 Performance: 66.960 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:16:07,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 108.41 -17354 11881 -29235 -29235 -0.00011429 -0.00045717 -0.0003524 2.4882e+05 2024-05-08 01:16:22,566 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.135465 Performance: 66.973 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:16:29,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 110.46 -16972 12106 -29078 -29078 -0.00076195 -0.00063813 -0.00068575 2.4905e+05 2024-05-08 01:16:44,489 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.157847 Performance: 66.983 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:16:53,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 109.51 -17417 12003 -29420 -29420 -0.00041907 -0.00026668 -0.00038574 2.4931e+05 2024-05-08 01:17:07,910 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.150452 Performance: 66.989 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:17:15,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 109.12 -17227 11959 -29186 -29186 -0.00045717 -0.00061432 -0.00085719 2.4957e+05 2024-05-08 01:17:30,342 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.150454 Performance: 66.998 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:17:42,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 110.28 -16920 12087 -29007 -29007 -0.00087624 -0.00041907 -0.00040002 2.4985e+05 2024-05-08 01:17:56,584 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.151613 Performance: 66.997 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:18:06,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 110.48 -16937 12109 -29046 -29046 -0.00080005 -0.00047622 -0.00087624 2.5008e+05 2024-05-08 01:18:21,816 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.139737 Performance: 66.999 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:18:29,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 110.74 -17103 12137 -29240 -29240 -0.00092386 -0.00030478 -0.00022858 2.5033e+05 2024-05-08 01:18:43,737 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.149748 Performance: 67.009 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:18:50,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 110.95 -16870 12160 -29030 -29030 -0.00085719 -0.00034288 -0.00059527 2.5061e+05 2024-05-08 01:19:05,259 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.148805 Performance: 67.020 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 01:19:43,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 110.22 -17231 12081 -29311 -29311 -0.00026668 -0.00043812 -0.00083814 2.5084e+05 2024-05-08 01:19:57,822 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.150362 Performance: 66.950 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:20:16,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 109.97 -17167 12053 -29220 -29220 -0.00053336 -0.00055241 -0.00032383 2.5108e+05 2024-05-08 01:20:31,033 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.142527 Performance: 66.930 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:20:39,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 110.08 -17167 12065 -29232 -29232 -0.00068575 -0.00060956 -0.00057146 2.5131e+05 2024-05-08 01:20:53,972 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.166773 Performance: 66.938 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:21:02,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 107.88 -17368 11824 -29192 -29192 -0.00053336 -0.00026668 -0.00083814 2.5156e+05 2024-05-08 01:21:16,090 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.145912 Performance: 66.947 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:21:24,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 109.62 -17147 12014 -29161 -29161 -0.00083814 -0.00057146 -0.00057146 2.5186e+05 2024-05-08 01:21:38,252 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.132515 Performance: 66.957 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:21:43,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 109.4 -17204 11990 -29194 -29194 -0.00057146 -0.00068575 -0.00047622 2.5216e+05 2024-05-08 01:22:01,072 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.130281 Performance: 66.965 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:22:09,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 109.69 -17171 12023 -29193 -29193 -0.00049527 -0.00068575 -0.00060003 2.5237e+05 2024-05-08 01:22:24,479 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.144198 Performance: 66.971 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:22:30,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 111.55 -16635 12226 -28861 -28861 -0.00087624 -0.00060003 -0.0007048 2.5268e+05 2024-05-08 01:22:47,728 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.143481 Performance: 66.978 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:22:54,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 110.06 -17088 12063 -29151 -29151 -0.00045717 -0.00045717 -0.00083814 2.5293e+05 2024-05-08 01:23:09,453 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.140057 Performance: 66.988 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:23:17,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 110.62 -16855 12125 -28980 -28980 -0.00053336 -0.00073814 -0.00030478 2.5319e+05 2024-05-08 01:23:32,702 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.131320 Performance: 66.995 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:23:55,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 107.11 -17149 11740 -28889 -28889 -0.00041907 -0.00044764 -0.00068575 2.5343e+05 2024-05-08 01:24:10,579 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.145744 Performance: 66.963 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:24:32,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 111.34 -16716 12203 -28919 -28919 -0.00038097 -0.00015239 -0.00060956 2.5367e+05 2024-05-08 01:24:47,067 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.130785 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:24:59,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 110.92 -16946 12157 -29103 -29103 -0.00022858 -0.00084767 -0.00028573 2.5393e+05 2024-05-08 01:25:13,651 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.129427 Performance: 66.934 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:25:22,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 109.15 -17068 11964 -29031 -29031 -0.00049527 -0.00093339 -0.00049527 2.5413e+05 2024-05-08 01:25:37,306 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.136650 Performance: 66.939 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:25:45,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 110.49 -16881 12110 -28991 -28991 -0.00045717 -0.00072385 -0.00034288 2.5441e+05 2024-05-08 01:25:59,621 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.137599 Performance: 66.948 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:26:06,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 110.41 -16857 12101 -28958 -28958 -0.00064766 -0.00057146 -0.00060956 2.5463e+05 2024-05-08 01:26:20,594 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.131257 Performance: 66.961 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:26:28,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 110.37 -17072 12097 -29168 -29168 -0.00068575 -0.00011429 -0.00087624 2.5487e+05 2024-05-08 01:26:43,937 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.149885 Performance: 66.967 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 01:26:50,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 109.85 -17210 12040 -29250 -29250 -0.00047622 -0.00076195 -0.00038097 2.5518e+05 2024-05-08 01:27:05,386 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.150552 Performance: 66.979 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 01:27:12,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 109.3 -17137 11979 -29117 -29117 -0.00038097 -0.00038097 -0.00026668 2.5543e+05 2024-05-08 01:27:27,442 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.144653 Performance: 66.988 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:27:36,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 110.75 -17046 12138 -29184 -29184 -0.000781 -0.0007048 -0.00091434 2.5566e+05 2024-05-08 01:27:52,121 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.158764 Performance: 66.991 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:28:00,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 109.3 -16988 11979 -28967 -28967 -0.00043812 -0.00038097 -0.00038097 2.5595e+05 2024-05-08 01:28:16,150 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.156584 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 01:28:44,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 108.25 -17595 11865 -29459 -29459 -0.00052384 -0.00053336 -0.00030478 2.5618e+05 2024-05-08 01:28:59,975 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.147915 Performance: 66.949 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:29:20,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 109.82 -17090 12037 -29127 -29127 -0.00030478 -0.00040002 -0.00060956 2.5645e+05 2024-05-08 01:29:35,361 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.136993 Performance: 66.924 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:29:43,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 109.17 -17087 11966 -29052 -29052 -0.00069528 -0.00060956 -0.00045717 2.5672e+05 2024-05-08 01:29:59,259 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.151976 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:30:08,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 110.13 -17018 12071 -29089 -29089 -0.00072385 -0.00072385 -0.00041907 2.5693e+05 2024-05-08 01:30:22,388 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.155194 Performance: 66.936 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:30:28,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 109.43 -17016 11994 -29010 -29010 -0.00053336 -0.00034288 -0.0006667 2.5721e+05 2024-05-08 01:30:43,482 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.148909 Performance: 66.948 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:30:55,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 111.87 -16662 12261 -28923 -28923 -0.00015239 -0.00038097 -0.00020954 2.5748e+05 2024-05-08 01:31:10,046 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.140027 Performance: 66.947 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 01:31:18,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 110.45 -17066 12105 -29172 -29172 -0.00049527 -0.00034288 -0.00036193 2.5769e+05 2024-05-08 01:31:37,316 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.146636 Performance: 66.943 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:31:54,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 110.24 -17042 12083 -29124 -29124 -0.00034288 -0.00072385 -0.00030478 2.5787e+05 2024-05-08 01:32:09,995 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.143971 Performance: 66.925 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:32:17,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 110.01 -17059 12058 -29117 -29117 -0.00053336 -0.00057146 -0.00041907 2.5813e+05 2024-05-08 01:32:33,022 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.138321 Performance: 66.932 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:32:40,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 110.64 -16996 12126 -29123 -29123 -0.00038097 -0.00090481 -0.00062861 2.5837e+05 2024-05-08 01:32:56,391 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.149155 Performance: 66.939 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 01:33:20,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 109.31 -17100 11981 -29081 -29081 -0.00024763 -0.00020001 -0.00065718 2.5868e+05 2024-05-08 01:33:36,048 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.180334 Performance: 66.903 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 01:34:04,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 110.44 -16961 12104 -29066 -29066 -0.00091434 -0.00068575 -0.00016191 2.5893e+05 2024-05-08 01:34:19,046 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.142080 Performance: 66.859 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:34:33,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 111.31 -16840 12200 -29040 -29040 -0.00054289 -0.00022858 -0.00023811 2.5919e+05 2024-05-08 01:34:47,381 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.148269 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:35:01,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 109.33 -17131 11983 -29114 -29114 -0.00034288 -0.00041907 -0.0007429 2.5944e+05 2024-05-08 01:35:15,989 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.189669 Performance: 66.846 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 01:35:22,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 108.79 -17057 11924 -28980 -28980 -0.00019049 -0.00033335 -0.00041907 2.5968e+05 2024-05-08 01:35:37,797 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.150365 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:35:46,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 110.61 -17014 12123 -29137 -29137 -0.00029525 -0.00022858 -0.00058099 2.599e+05 2024-05-08 01:36:01,759 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.153905 Performance: 66.861 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:36:09,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 109.59 -17093 12011 -29104 -29104 -0.00045717 -0.00062861 -0.00060956 2.6014e+05 2024-05-08 01:36:23,806 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.146873 Performance: 66.871 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 01:36:37,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 110.81 -17024 12145 -29169 -29169 -0.00029525 -0.00049527 -0.00040478 2.6038e+05 2024-05-08 01:36:52,842 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.147036 Performance: 66.863 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:37:04,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 108.33 -17357 11873 -29230 -29230 -0.00060956 -0.00036193 -0.00058099 2.6063e+05 2024-05-08 01:37:19,507 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.153285 Performance: 66.861 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:37:30,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 109.88 -17036 12043 -29079 -29079 -0.00055241 -0.00068575 -0.00046193 2.609e+05 2024-05-08 01:37:46,996 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.150466 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 01:38:09,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 108.74 -17157 11918 -29075 -29075 -0.00058575 -0.00053336 -0.00060956 2.6118e+05 2024-05-08 01:38:23,910 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.148191 Performance: 66.829 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:38:40,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 109.18 -17044 11967 -29011 -29011 -0.00091434 -0.00072385 -0.00017144 2.6147e+05 2024-05-08 01:38:55,200 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.146143 Performance: 66.815 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:39:06,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 109.91 -17167 12047 -29214 -29214 -0.00060956 -0.00046669 -0.0007429 2.6175e+05 2024-05-08 01:39:21,239 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.133717 Performance: 66.814 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:39:31,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 113.08 -16378 12393 -28772 -28772 -0.00076195 -0.00076195 -0.00019049 2.62e+05 2024-05-08 01:39:46,441 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.144123 Performance: 66.816 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:40:00,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 107.73 -17066 11808 -28873 -28873 -0.00028573 -0.00024763 -0.0007429 2.623e+05 2024-05-08 01:40:14,671 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.146273 Performance: 66.810 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 01:40:22,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 108.78 -17166 11922 -29088 -29088 -0.00045717 -0.00032383 -0.00041907 2.6255e+05 2024-05-08 01:40:36,718 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.143247 Performance: 66.820 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:40:49,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 109.6 -17077 12012 -29089 -29089 -0.00048574 -0.00064766 -0.00051431 2.6283e+05 2024-05-08 01:41:03,768 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.151153 Performance: 66.817 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:41:12,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 108.2 -17078 11859 -28938 -28938 -0.0003143 -0.00080005 -8.5719e-05 2.631e+05 2024-05-08 01:41:30,759 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.145185 Performance: 66.814 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:41:39,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 110.34 -16990 12093 -29083 -29083 -0.00087624 -0.00059051 -0.00083814 2.6335e+05 2024-05-08 01:41:54,380 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.141279 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:42:05,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 110.22 -16990 12080 -29070 -29070 -0.00041907 -0.00088576 -0.00041907 2.636e+05 2024-05-08 01:42:21,543 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.139930 Performance: 66.816 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 01:43:00,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 109.39 -17037 11990 -29026 -29026 -0.00067147 -0.00053336 -0.00034288 2.6384e+05 2024-05-08 01:43:13,849 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.129797 Performance: 66.750 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:43:30,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 109.97 -17048 12053 -29101 -29101 -0.00050479 -0.00055241 -0.00060956 2.6414e+05 2024-05-08 01:43:46,020 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.165916 Performance: 66.735 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 01:43:55,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 110.7 -16486 12133 -28618 -28618 -0.00053336 -0.00050955 -0.00087624 2.644e+05 2024-05-08 01:44:09,748 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.139268 Performance: 66.740 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 01:44:18,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 109.33 -16880 11983 -28863 -28863 -0.00030478 -0.00082862 -0.00034288 2.6466e+05 2024-05-08 01:44:32,807 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.136259 Performance: 66.747 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:44:43,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 110.16 -16660 12073 -28733 -28733 -0.00047622 -0.00040002 -0.00011429 2.6486e+05 2024-05-08 01:44:58,166 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.143017 Performance: 66.748 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:45:07,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 109.13 -17029 11960 -28990 -28990 -0.00068575 -0.00047622 -0.00076195 2.6512e+05 2024-05-08 01:45:22,336 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.131580 Performance: 66.753 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:45:35,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 110.57 -16691 12119 -28810 -28810 -0.00057146 -0.00033811 -0.00087624 2.6537e+05 2024-05-08 01:45:50,143 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.141841 Performance: 66.748 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:46:01,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 108.79 -17066 11924 -28990 -28990 -0.00047622 -0.00011429 -0.00072385 2.6561e+05 2024-05-08 01:46:14,926 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.140332 Performance: 66.751 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:46:24,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 110.6 -16871 12121 -28993 -28993 -0.000781 -0.00085719 -0.00055241 2.6588e+05 2024-05-08 01:46:39,928 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.148715 Performance: 66.753 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:47:08,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 109.69 -17126 12023 -29149 -29149 -0.000781 -0.0007048 -0.00083814 2.6612e+05 2024-05-08 01:47:23,655 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.135460 Performance: 66.709 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 01:47:46,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 108.61 -17201 11904 -29105 -29105 -0.00032383 -0.00080005 -0.00019049 2.6636e+05 2024-05-08 01:48:01,303 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.149326 Performance: 66.680 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:48:11,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 108.75 -17237 11919 -29156 -29156 -0.00080005 -0.00049527 -0.00076195 2.666e+05 2024-05-08 01:48:26,129 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.154335 Performance: 66.682 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:48:36,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 109.44 -17152 11995 -29147 -29147 -0.00041907 -0.00038097 -0.0007429 2.669e+05 2024-05-08 01:48:51,133 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.151340 Performance: 66.685 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:48:58,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 109.39 -17071 11989 -29061 -29061 -0.0007048 -0.00061432 -0.00023811 2.6718e+05 2024-05-08 01:49:15,557 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.138461 Performance: 66.688 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:49:25,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 109.8 -17213 12034 -29247 -29247 -0.00075242 -0.00059051 -0.00083814 2.674e+05 2024-05-08 01:49:40,869 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.154058 Performance: 66.690 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:49:48,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 109.13 -17105 11961 -29066 -29066 -0.00083814 -0.00085719 -0.00024763 2.6769e+05 2024-05-08 01:50:05,440 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.136097 Performance: 66.693 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 01:50:19,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 109.08 -16914 11955 -28869 -28869 -0.00079052 -0.00093339 -0.00043812 2.6798e+05 2024-05-08 01:50:33,928 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.133432 Performance: 66.687 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:50:43,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 110.01 -17106 12057 -29164 -29164 -0.00051431 -0.00019049 -0.00076195 2.6823e+05 2024-05-08 01:50:58,901 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.149987 Performance: 66.689 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:51:07,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 112.18 -16593 12296 -28889 -28889 -0.00069528 -0.00028573 -0.00057146 2.6854e+05 2024-05-08 01:51:23,112 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.176046 Performance: 66.693 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 01:51:43,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 109.79 -17181 12033 -29213 -29213 -0.00043812 -0.00041907 -0.00053336 2.6874e+05 2024-05-08 01:51:59,673 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.157024 Performance: 66.667 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 01:52:19,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 109.21 -17363 11969 -29333 -29333 -0.00045717 -0.0001762 -0.00079052 2.6894e+05 2024-05-08 01:52:41,296 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.139795 Performance: 66.629 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:52:48,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 108.79 -17247 11924 -29171 -29171 -0.00055241 -0.00045717 -0.00076195 2.6926e+05 2024-05-08 01:53:04,039 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.148570 Performance: 66.637 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:53:12,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 110.58 -17102 12120 -29222 -29222 -0.00041907 -0.00065718 -0.00056194 2.6953e+05 2024-05-08 01:53:27,152 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.153101 Performance: 66.643 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:53:35,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 108.67 -17108 11911 -29019 -29019 -0.00072385 -0.00038097 -0.00040955 2.6977e+05 2024-05-08 01:53:49,586 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.140545 Performance: 66.652 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:54:00,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 111.59 -17104 12230 -29334 -29334 -0.00049527 -0.00080005 -0.0006667 2.7006e+05 2024-05-08 01:54:15,212 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.152459 Performance: 66.653 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:54:22,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 109.41 -17351 11991 -29342 -29342 -0.00053336 -0.00057146 -0.00088576 2.7036e+05 2024-05-08 01:54:37,104 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.152948 Performance: 66.662 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 01:54:44,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 112.12 -16814 12289 -29103 -29103 -0.00043812 -0.00055241 -0.00044764 2.7063e+05 2024-05-08 01:54:58,338 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.154925 Performance: 66.674 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 01:55:09,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 110.46 -17051 12107 -29158 -29158 -0.00038097 -0.00026668 -0.00055241 2.7087e+05 2024-05-08 01:55:24,086 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.155754 Performance: 66.674 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 01:55:33,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 110.6 -16777 12122 -28899 -28899 -0.00036193 -0.00045717 -0.00080957 2.7111e+05 2024-05-08 01:55:47,816 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.144265 Performance: 66.680 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 01:56:03,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 109.01 -17177 11947 -29124 -29124 -0.00041907 -0.00036193 -0.00069528 2.714e+05 2024-05-08 01:56:18,082 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.150029 Performance: 66.669 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 01:56:40,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 109.81 -17067 12035 -29103 -29103 -0.00044764 -0.00069528 -0.00061908 2.7165e+05 2024-05-08 01:57:00,313 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.140642 Performance: 66.630 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:57:11,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 110.3 -17085 12089 -29174 -29174 -0.00045717 -0.00047622 -0.00022858 2.7191e+05 2024-05-08 01:57:26,649 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.163170 Performance: 66.629 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:57:37,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 110.32 -17221 12092 -29313 -29313 -0.00045717 -0.0007429 -0.0003905 2.7213e+05 2024-05-08 01:57:51,571 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.147415 Performance: 66.631 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:58:00,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 109.5 -17240 12001 -29241 -29241 -0.00034288 -0.00026668 -0.00062861 2.724e+05 2024-05-08 01:58:14,290 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.137347 Performance: 66.639 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:58:20,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 109.81 -17064 12036 -29100 -29100 -0.00011429 -0.00050479 -0.00052384 2.7265e+05 2024-05-08 01:58:37,129 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.134715 Performance: 66.646 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:58:50,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 109.48 -16944 12000 -28944 -28944 -0.00049527 -0.00056194 -0.0006667 2.7296e+05 2024-05-08 01:59:05,627 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.146394 Performance: 66.640 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 01:59:15,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 108.87 -17132 11933 -29065 -29065 -0.00089529 -0.0007048 -0.00019049 2.7321e+05 2024-05-08 01:59:30,481 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.147302 Performance: 66.643 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:59:38,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 109.41 -16931 11992 -28922 -28922 -0.00064766 -0.00053336 -0.00049527 2.735e+05 2024-05-08 01:59:52,992 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.149538 Performance: 66.651 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:00:00,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 109.92 -17007 12048 -29055 -29055 -0.00045717 -0.00072385 -0.00070004 2.7375e+05 2024-05-08 02:00:15,801 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.157713 Performance: 66.658 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:00:23,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 110.64 -17094 12127 -29221 -29221 -0.00022858 -0.00076195 -0.00053336 2.7401e+05 2024-05-08 02:00:38,129 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.141550 Performance: 66.667 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:01:00,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 110.4 -17305 12100 -29405 -29405 -0.00080005 -0.00038097 -0.00068575 2.7423e+05 2024-05-08 02:01:17,404 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.132215 Performance: 66.635 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 02:01:39,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 110.2 -16974 12078 -29052 -29052 -0.00068575 -0.00051431 -0.0007048 2.7453e+05 2024-05-08 02:01:53,950 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.152758 Performance: 66.610 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 02:01:59,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 110.97 -17408 12162 -29570 -29570 -0.00019049 -0.0006667 -0.00027144 2.7473e+05 2024-05-08 02:02:16,059 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.165388 Performance: 66.619 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 02:02:21,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 111.14 -17123 12181 -29304 -29304 -0.00024763 -0.00019049 -0.0007048 2.7502e+05 2024-05-08 02:02:35,764 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.136872 Performance: 66.634 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 02:02:42,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 109.21 -17047 11970 -29017 -29017 -0.00056194 -0.00089529 -0.00039526 2.7524e+05 2024-05-08 02:02:56,591 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.149730 Performance: 66.646 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:03:02,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 111.26 -16939 12194 -29133 -29133 -0.00041907 -0.00087624 -0.00063813 2.755e+05 2024-05-08 02:03:18,192 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.141359 Performance: 66.656 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:03:25,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 110.41 -16832 12102 -28934 -28934 -0.0002143 -0.00049527 -0.00011429 2.7579e+05 2024-05-08 02:03:40,375 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.144066 Performance: 66.665 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:03:46,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 109.18 -17054 11966 -29020 -29020 -0.00056194 -0.00055241 -0.00049527 2.7605e+05 2024-05-08 02:04:01,600 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.132735 Performance: 66.676 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 02:04:09,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 110.63 -16799 12125 -28924 -28924 -0.00034288 -0.00036193 -0.00026668 2.7631e+05 2024-05-08 02:04:24,111 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.134164 Performance: 66.684 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 02:04:30,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 110 -17115 12056 -29171 -29171 -0.00029049 -0.0006667 -0.00064766 2.7656e+05 2024-05-08 02:04:45,987 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.164291 Performance: 66.694 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 02:04:53,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 111.21 -16782 12189 -28972 -28972 -9.5243e-05 -0.00075242 -0.00038097 2.7678e+05 2024-05-08 02:05:08,344 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.139705 Performance: 66.702 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 02:05:29,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 110.74 -17216 12137 -29353 -29353 -0.00068575 -0.00028573 -0.00040002 2.7702e+05 2024-05-08 02:05:43,863 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.138872 Performance: 66.680 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 02:06:02,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 109.05 -17420 11951 -29371 -29371 -0.00038097 -0.00053336 -0.00034288 2.7727e+05 2024-05-08 02:06:17,446 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.143068 Performance: 66.661 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:06:29,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 108.57 -17369 11900 -29269 -29269 -0.00030478 -0.00013334 -0.00087624 2.7753e+05 2024-05-08 02:06:44,124 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.136746 Performance: 66.660 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:06:56,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 110.33 -16904 12092 -28996 -28996 -0.00060956 -0.00071433 -0.00087624 2.7773e+05 2024-05-08 02:07:12,217 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.132794 Performance: 66.654 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:07:20,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 110.4 -17125 12100 -29225 -29225 -0.00036193 -0.00040002 -0.00048574 2.7799e+05 2024-05-08 02:07:38,662 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.140507 Performance: 66.653 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:07:48,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 109.36 -16794 11986 -28779 -28779 -0.00053336 -0.00087624 -0.00076195 2.7824e+05 2024-05-08 02:08:03,125 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.139668 Performance: 66.657 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 02:08:13,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 110.85 -16790 12150 -28939 -28939 -0.00036193 -0.00083814 -0.00053336 2.7853e+05 2024-05-08 02:08:28,351 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.149586 Performance: 66.658 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:08:38,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 111.11 -16900 12178 -29078 -29078 -0.00081909 -0.00080005 -0.00045717 2.7873e+05 2024-05-08 02:08:53,214 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.143611 Performance: 66.661 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:09:02,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 109.24 -16702 11973 -28675 -28675 -0.00068575 -0.00069528 -0.00028573 2.7904e+05 2024-05-08 02:09:17,429 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.140871 Performance: 66.665 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 02:09:40,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 109.87 -16791 12042 -28833 -28833 -0.00057146 -0.00049527 -0.00076195 2.7926e+05 2024-05-08 02:09:55,220 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.144180 Performance: 66.637 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 02:10:13,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 108.95 -16743 11941 -28685 -28685 -0.00052384 -0.00026668 -0.00087624 2.7951e+05 2024-05-08 02:10:34,714 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.145963 Performance: 66.605 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 02:10:53,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 108.36 -16836 11876 -28713 -28713 -0.00073337 -0.00038097 -7.6195e-05 2.7978e+05 2024-05-08 02:11:07,560 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.148519 Performance: 66.589 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 02:11:17,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 110.52 -16790 12113 -28903 -28903 -0.00030478 -0.00068575 -0.00028573 2.8006e+05 2024-05-08 02:11:32,020 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.137417 Performance: 66.592 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 02:11:42,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 109.62 -17039 12015 -29053 -29053 -0.00059051 -0.00045717 -0.00072385 2.8027e+05 2024-05-08 02:11:57,468 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.140800 Performance: 66.594 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 02:12:06,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 109.45 -17104 11996 -29100 -29100 -0.00018096 -0.00038097 -0.00060956 2.8054e+05 2024-05-08 02:12:21,984 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.155169 Performance: 66.597 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 02:12:41,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 109.38 -17050 11988 -29038 -29038 -0.00057146 -0.000781 -0.00041907 2.8079e+05 2024-05-08 02:12:56,505 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.147168 Performance: 66.577 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 02:13:09,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 108.04 -17387 11842 -29229 -29229 -0.00036193 -0.00030478 -0.00012382 2.8102e+05 2024-05-08 02:13:24,426 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.148895 Performance: 66.572 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-08 02:13:36,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 110.17 -17516 12075 -29591 -29591 -0.00015239 -0.00019049 -0.00059051 2.8124e+05 2024-05-08 02:13:50,384 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.134741 Performance: 66.572 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-08 02:14:08,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 108.33 -17373 11873 -29246 -29246 -0.00055241 -0.00026668 -0.00060956 2.8153e+05 2024-05-08 02:14:23,332 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.149919 Performance: 66.556 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 02:14:47,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 110.1 -17209 12068 -29277 -29277 -0.00038097 -0.00045717 -0.00045717 2.8178e+05 2024-05-08 02:15:02,384 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.135334 Performance: 66.526 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 02:15:26,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 109.05 -17440 11952 -29391 -29391 -0.00041907 -0.00076195 -0.00056194 2.8202e+05 2024-05-08 02:15:40,126 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.147953 Performance: 66.499 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:15:50,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 112.44 -16999 12324 -29323 -29323 -0.00038097 -0.00015239 -0.00060956 2.8233e+05 2024-05-08 02:16:04,590 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.141723 Performance: 66.502 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:16:15,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 108.13 -17148 11851 -28999 -28999 -0.00055241 -0.00040955 -0.00068575 2.8262e+05 2024-05-08 02:16:29,957 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.139749 Performance: 66.503 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 02:16:45,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 109.29 -17210 11978 -29188 -29188 -0.00064766 -0.00030478 -0.00064766 2.8287e+05 2024-05-08 02:16:59,225 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.144095 Performance: 66.496 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:17:13,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 109.9 -17240 12045 -29286 -29286 -0.00026668 -0.00049527 -0.00064766 2.831e+05 2024-05-08 02:17:27,214 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.148491 Performance: 66.491 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:17:39,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 111.01 -16872 12167 -29039 -29039 -0.00051431 -0.00068575 -0.00038097 2.8335e+05 2024-05-08 02:17:53,810 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.139004 Performance: 66.490 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:18:09,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 110.07 -17120 12064 -29184 -29184 -0.00047622 -0.00081433 -0.00045241 2.8363e+05 2024-05-08 02:18:23,723 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.156084 Performance: 66.481 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 02:18:33,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 109.79 -17098 12033 -29130 -29130 -0.00083814 -0.00051431 -0.00072385 2.8388e+05 2024-05-08 02:18:47,214 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.143721 Performance: 66.487 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 02:19:09,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 109.85 -17053 12039 -29093 -29093 -0.00041907 -0.00047622 -0.00063813 2.8414e+05 2024-05-08 02:19:25,058 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.130247 Performance: 66.459 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 02:19:57,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 108.68 -17196 11912 -29108 -29108 -0.00064766 -0.00041907 -0.00057146 2.8437e+05 2024-05-08 02:20:16,779 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.131647 Performance: 66.400 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 02:20:27,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 111.62 -16870 12234 -29104 -29104 -0.00075242 -0.00086433 -0.00026668 2.8469e+05 2024-05-08 02:20:43,062 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.150654 Performance: 66.400 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 02:20:51,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 110.34 -17111 12094 -29205 -29205 -0.00043812 -0.00065718 -0.00068575 2.8495e+05 2024-05-08 02:21:06,217 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.138872 Performance: 66.406 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 02:21:14,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 111.61 -16905 12233 -29138 -29138 -0.00021906 -0.00034288 -0.00045717 2.8518e+05 2024-05-08 02:21:32,635 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.151813 Performance: 66.405 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 02:21:47,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 110.58 -17207 12120 -29327 -29327 -0.0003143 -0.00045717 -0.00041907 2.8541e+05 2024-05-08 02:22:02,345 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.147079 Performance: 66.397 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 02:22:13,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 110.77 -17114 12140 -29254 -29254 -0.00064766 -0.00091434 -0.0007048 2.8567e+05 2024-05-08 02:22:28,411 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.150899 Performance: 66.397 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 02:22:35,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 110.25 -17114 12084 -29198 -29198 -0.00097148 -0.00034288 -0.00040002 2.8597e+05 2024-05-08 02:22:52,928 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.153715 Performance: 66.400 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 02:23:04,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 110.88 -17122 12153 -29276 -29276 -0.00038097 -0.00057146 -0.00073337 2.8627e+05 2024-05-08 02:23:20,151 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.154140 Performance: 66.398 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 02:23:38,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 109.58 -16851 12010 -28861 -28861 -0.00049527 -0.00047622 -0.00030478 2.8657e+05 2024-05-08 02:23:53,022 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.140059 Performance: 66.382 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 02:24:26,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 109.92 -16690 12047 -28737 -28737 -0.00043812 -0.00034764 -0.00049527 2.8681e+05 2024-05-08 02:24:40,615 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.152534 Performance: 66.333 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 02:24:53,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 109.49 -17052 12000 -29052 -29052 -0.00010477 -0.00041907 -0.00054765 2.8705e+05 2024-05-08 02:25:07,767 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.152590 Performance: 66.331 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 02:25:19,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 109.55 -16903 12007 -28909 -28909 -0.00076195 -0.00051431 -0.00068575 2.8726e+05 2024-05-08 02:25:33,998 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.149765 Performance: 66.330 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 02:25:46,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 109.85 -16890 12040 -28930 -28930 -0.00034288 -0.00047622 -0.00045717 2.8753e+05 2024-05-08 02:26:01,392 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.158085 Performance: 66.327 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:26:17,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 109.19 -17187 11967 -29154 -29154 -0.00053336 -0.00049527 -0.00055241 2.8778e+05 2024-05-08 02:26:31,169 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.136427 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:26:42,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 110.25 -17101 12084 -29185 -29185 -0.00085719 -0.00011429 -0.00053336 2.88e+05 2024-05-08 02:27:00,368 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.165847 Performance: 66.312 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 02:27:08,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 110.89 -17015 12153 -29168 -29168 -0.00053336 -0.00073337 -0.000781 2.8831e+05 2024-05-08 02:27:23,725 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.144204 Performance: 66.318 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:27:34,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 111.3 -17228 12199 -29427 -29427 -0.00060956 -0.00041907 -0.00045717 2.8851e+05 2024-05-08 02:27:49,471 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.140707 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:28:00,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 109.85 -17147 12040 -29187 -29187 -0.00083814 -0.00028573 -0.00057146 2.8875e+05 2024-05-08 02:28:15,630 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.150902 Performance: 66.318 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:28:25,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 109.77 -17378 12031 -29408 -29408 -0.00051431 -0.00087624 -0.00049527 2.8896e+05 2024-05-08 02:28:41,420 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.136078 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:28:52,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 111.45 -17027 12215 -29241 -29241 -0.00015239 -0.00059051 -0.00080005 2.8924e+05 2024-05-08 02:29:07,886 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.137971 Performance: 66.318 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:29:20,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 109.98 -16819 12054 -28873 -28873 3.8097e-05 -0.00041907 -0.00062861 2.8949e+05 2024-05-08 02:29:35,038 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.150808 Performance: 66.315 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:29:47,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 110.36 -16814 12096 -28910 -28910 -0.00022858 -0.00053336 -0.00056194 2.8976e+05 2024-05-08 02:30:02,426 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.148386 Performance: 66.313 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 02:30:18,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 109.78 -16789 12032 -28822 -28822 -0.00043812 -0.00076195 -0.00062861 2.8999e+05 2024-05-08 02:30:33,662 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.162296 Performance: 66.301 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 02:31:21,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 110.54 -17018 12116 -29134 -29134 -0.00015239 -0.00026668 -0.00045717 2.9024e+05 2024-05-08 02:31:35,476 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.135693 Performance: 66.221 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 02:31:58,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 110.32 -17007 12091 -29099 -29099 -0.00053336 -0.00046669 -0.00041907 2.9042e+05 2024-05-08 02:32:13,696 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.144996 Performance: 66.194 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 02:32:28,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 108.92 -17134 11938 -29072 -29072 -0.00038097 -0.00028573 -0.00060956 2.9073e+05 2024-05-08 02:32:43,380 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.140171 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 02:32:51,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 108.92 -16934 11938 -28871 -28871 -0.00059051 -0.00068575 -0.0006667 2.9105e+05 2024-05-08 02:33:08,833 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.155356 Performance: 66.187 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 02:33:28,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 111.78 -16933 12252 -29185 -29185 -0.00057146 -0.000781 -0.00059051 2.9127e+05 2024-05-08 02:33:42,953 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.152795 Performance: 66.170 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 02:33:55,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 110.51 -17116 12112 -29228 -29228 -0.00049527 -0.0007048 -0.00022858 2.9155e+05 2024-05-08 02:34:14,049 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.153427 Performance: 66.159 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 02:34:24,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 111.06 -17227 12172 -29399 -29399 -0.00019049 -0.0007048 -0.00072385 2.9181e+05 2024-05-08 02:34:38,727 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.146591 Performance: 66.162 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 02:34:57,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 109.91 -17306 12046 -29352 -29352 -0.00041907 -0.00056194 -0.00041907 2.9206e+05 2024-05-08 02:35:11,381 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.142908 Performance: 66.147 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 02:35:42,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 111.51 -16935 12221 -29156 -29156 -0.00064766 -0.00026192 -0.00065718 2.9231e+05 2024-05-08 02:35:56,130 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.142531 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:36:09,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 111.61 -17015 12232 -29247 -29247 -0.00076195 -0.0003524 -0.00015239 2.9253e+05 2024-05-08 02:36:24,144 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.146721 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:36:37,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 108.63 -17306 11906 -29211 -29211 -0.00020954 -0.00058099 -0.00040002 2.9279e+05 2024-05-08 02:36:52,084 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.130628 Performance: 66.098 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:36:57,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 110.17 -17118 12075 -29193 -29193 -0.00053336 -0.00043812 -0.00055241 2.9303e+05 2024-05-08 02:37:16,217 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.137667 Performance: 66.103 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:37:30,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 109.11 -17087 11959 -29045 -29045 -0.00040002 -0.00073337 -0.00038097 2.9328e+05 2024-05-08 02:37:44,879 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.149916 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:37:54,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 110.74 -16806 12137 -28944 -28944 -0.00091434 -0.0007048 0.00010477 2.936e+05 2024-05-08 02:38:08,772 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.139009 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:38:20,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 109.98 -16774 12054 -28828 -28828 -0.00041907 -0.00060956 -0.00030478 2.9384e+05 2024-05-08 02:38:35,350 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.138243 Performance: 66.101 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:38:46,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 111.26 -16603 12195 -28798 -28798 -0.00086672 -0.00055241 -0.00060956 2.941e+05 2024-05-08 02:39:03,135 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.141713 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:39:15,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 110.69 -16859 12132 -28991 -28991 -0.00029049 -0.00060956 -0.00057146 2.9438e+05 2024-05-08 02:39:30,899 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.142457 Performance: 66.094 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:40:04,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 108.55 -17229 11897 -29126 -29126 -0.00059051 -0.00072385 -0.00013334 2.9465e+05 2024-05-08 02:40:19,995 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.146545 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:40:33,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 110.46 -16993 12106 -29099 -29099 -0.00051431 -0.00068575 -0.00038097 2.949e+05 2024-05-08 02:40:48,790 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.148136 Performance: 66.038 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:40:54,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 109.87 -16988 12041 -29029 -29029 -0.00057146 -0.00036193 -0.00059051 2.9514e+05 2024-05-08 02:41:10,835 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.142812 Performance: 66.047 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:41:28,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 111.18 -16667 12186 -28853 -28853 -0.00067623 -0.00060956 -0.00028573 2.9544e+05 2024-05-08 02:41:43,293 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.141874 Performance: 66.033 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 02:41:50,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 109.16 -16842 11965 -28807 -28807 -0.00064766 -0.00076195 -0.00030478 2.9569e+05 2024-05-08 02:42:07,262 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.147566 Performance: 66.038 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:42:18,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 109.93 -16957 12049 -29006 -29006 -0.00032383 -0.00038097 -0.00055241 2.9591e+05 2024-05-08 02:42:32,678 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.147635 Performance: 66.040 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:42:41,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 109.52 -17039 12004 -29043 -29043 -0.00038097 -0.00059051 -0.00045717 2.9622e+05 2024-05-08 02:42:56,352 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.139687 Performance: 66.045 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:43:04,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 109.26 -17121 11976 -29097 -29097 -0.00053336 -0.00076195 -0.00043812 2.9641e+05 2024-05-08 02:43:20,177 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.136708 Performance: 66.050 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:43:27,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 109.65 -17103 12018 -29122 -29122 -0.00040002 -0.00036193 -0.00049527 2.9669e+05 2024-05-08 02:43:43,602 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.153827 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:43:52,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 108.69 -16985 11913 -28898 -28898 -0.00011429 -0.00038097 -0.00064766 2.9694e+05 2024-05-08 02:44:06,238 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.146326 Performance: 66.064 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:44:25,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 108.63 -17036 11906 -28942 -28942 -0.00045717 -0.00029525 -0.00039526 2.9722e+05 2024-05-08 02:44:40,780 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.156041 Performance: 66.045 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:45:03,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 110.58 -17081 12119 -29200 -29200 -0.00045717 -0.00059051 -0.00038097 2.9746e+05 2024-05-08 02:45:18,184 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.145777 Performance: 66.021 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 02:45:25,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 110.92 -17197 12157 -29354 -29354 -0.00089529 -0.00049527 -0.00038097 2.9765e+05 2024-05-08 02:45:40,812 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.141911 Performance: 66.029 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 02:45:48,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 110.73 -17183 12136 -29319 -29319 -0.00030478 -0.00011429 -0.00041907 2.9794e+05 2024-05-08 02:46:03,944 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.162705 Performance: 66.035 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 02:46:11,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 110.48 -17276 12108 -29385 -29385 -0.00045717 -0.00048098 -0.00061908 2.9818e+05 2024-05-08 02:46:26,834 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.151406 Performance: 66.042 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:46:33,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 109.3 -17070 11979 -29049 -29049 -0.00054289 -0.00030478 -0.00091434 2.9848e+05 2024-05-08 02:46:47,772 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.140780 Performance: 66.054 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:46:55,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 109.95 -17260 12050 -29310 -29310 -0.00060956 -0.00049527 -0.00026668 2.9871e+05 2024-05-08 02:47:10,005 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.138686 Performance: 66.062 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:47:19,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 112.79 -16866 12362 -29227 -29227 -0.00038097 -0.0006667 -0.00060956 2.9893e+05 2024-05-08 02:47:34,302 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.145742 Performance: 66.066 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:47:42,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 109.83 -17057 12038 -29095 -29095 -0.0006667 -0.00064766 -0.00083814 2.9918e+05 2024-05-08 02:47:57,206 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.149793 Performance: 66.073 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:48:06,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 110.99 -17148 12164 -29312 -29312 -0.00068575 -0.00083814 -0.00060956 2.9937e+05 2024-05-08 02:48:20,085 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.143392 Performance: 66.080 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:48:29,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 110.46 -17020 12107 -29127 -29127 -0.00057146 -0.00062861 -0.00055241 2.9969e+05 2024-05-08 02:48:43,229 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.131953 Performance: 66.087 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:49:07,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 109.3 -17095 11979 -29074 -29074 -0.00022858 -0.00040002 -0.00032383 2.9996e+05 2024-05-08 02:49:22,770 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.140224 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:49:40,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 110 -17296 12056 -29352 -29352 -0.00045717 -0.00041907 -0.00051431 3.002e+05 2024-05-08 02:49:55,621 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.146171 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:50:02,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 108.29 -17271 11868 -29139 -29139 -0.00045717 -0.00045717 -0.00083814 3.0047e+05 2024-05-08 02:50:17,994 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.151124 Performance: 66.052 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 02:50:22,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 110.19 -16758 12077 -28836 -28836 -0.00067623 -0.00068575 -0.00038097 3.0072e+05 2024-05-08 02:50:38,574 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.149198 Performance: 66.064 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:50:51,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 109.22 -16986 11971 -28957 -28957 -0.00041907 -0.00098101 -0.00068575 3.0097e+05 2024-05-08 02:51:05,134 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.143420 Performance: 66.063 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:51:11,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 108.29 -17348 11869 -29217 -29217 -0.00053336 -0.00041907 -0.00022858 3.0121e+05 2024-05-08 02:51:26,539 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.150059 Performance: 66.073 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:51:33,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 110.55 -17109 12116 -29225 -29225 -0.00043812 -0.00030478 -0.00022858 3.0149e+05 2024-05-08 02:51:48,369 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.150093 Performance: 66.082 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:51:56,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 110.25 -16954 12083 -29038 -29038 -0.00041907 -0.00020954 -0.00076195 3.0175e+05 2024-05-08 02:52:10,396 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.139322 Performance: 66.091 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:52:17,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 110.98 -17234 12164 -29398 -29398 -0.00019049 -0.00041907 -0.00083814 3.0197e+05 2024-05-08 02:52:32,533 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.144316 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:52:41,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 109.23 -17243 11971 -29215 -29215 -0.00053336 -0.00047622 -0.00043812 3.0223e+05 2024-05-08 02:52:56,453 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.155085 Performance: 66.104 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:53:06,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 110.63 -17109 12125 -29234 -29234 -0.00049527 -0.00049527 -0.00053336 3.0241e+05 2024-05-08 02:53:20,895 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.141649 Performance: 66.108 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:53:54,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 111.39 -17035 12208 -29243 -29243 -0.00058099 -0.00072385 -0.00022858 3.0271e+05 2024-05-08 02:54:08,515 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.140300 Performance: 66.062 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:54:18,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 111.74 -16640 12247 -28887 -28887 -0.00041907 -0.00052384 -0.00053336 3.0301e+05 2024-05-08 02:54:31,735 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.132564 Performance: 66.068 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:54:41,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 112.18 -16590 12295 -28885 -28885 -0.00068575 -0.00026668 -0.00049527 3.0325e+05 2024-05-08 02:54:58,252 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.154120 Performance: 66.068 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 02:55:06,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 109.14 -17322 11962 -29283 -29283 -0.00034288 -0.00058099 -0.00040955 3.0343e+05 2024-05-08 02:55:21,453 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.156407 Performance: 66.074 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:55:27,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 110.18 -17084 12076 -29160 -29160 -0.00030478 -0.00064766 -0.00082862 3.0371e+05 2024-05-08 02:55:42,804 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.155868 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 02:55:48,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 109.72 -16989 12025 -29014 -29014 -0.00017144 -0.00044764 -0.00089529 3.0404e+05 2024-05-08 02:56:03,640 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.142513 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:56:09,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 110.41 -17312 12101 -29413 -29413 -0.00063813 -0.0002524 -0.0007429 3.0425e+05 2024-05-08 02:56:24,622 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.148000 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:56:34,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 108.79 -17245 11923 -29168 -29168 -0.00043812 -0.00060956 -0.00054289 3.0457e+05 2024-05-08 02:56:50,427 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.153306 Performance: 66.107 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:56:59,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 109.85 -16980 12040 -29020 -29020 -0.00038097 -0.00026668 -0.00015239 3.0485e+05 2024-05-08 02:57:13,462 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.142515 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:57:20,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 110.06 -17313 12063 -29376 -29376 -0.00041907 -0.00045717 -0.00043812 3.0507e+05 2024-05-08 02:57:34,968 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.143917 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 02:57:42,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 109.75 -16979 12028 -29008 -29008 -0.00045717 -0.00019049 -0.00042383 3.0534e+05 2024-05-08 02:57:57,636 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.136175 Performance: 66.131 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 02:58:16,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 110.73 -17109 12136 -29244 -29244 -0.00050003 -0.00093339 -0.00072385 3.0556e+05 2024-05-08 02:58:31,737 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.146664 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:58:47,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 110.33 -17029 12092 -29121 -29121 -0.00045717 -0.00053336 -0.00068575 3.0591e+05 2024-05-08 02:59:03,494 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.150975 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 02:59:08,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 108.03 -17708 11840 -29548 -29548 -0.00072861 -0.00059051 -0.00083814 3.0608e+05 2024-05-08 02:59:23,307 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.137016 Performance: 66.115 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:59:29,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 110.08 -17373 12065 -29439 -29439 -0.00052384 -0.00020001 -0.00015239 3.0636e+05 2024-05-08 02:59:49,684 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.153593 Performance: 66.115 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 02:59:56,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 108.72 -17615 11916 -29531 -29531 -0.00028573 -0.00055241 -0.00040955 3.0665e+05 2024-05-08 03:00:22,944 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.146086 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 03:00:29,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 110.1 -17482 12067 -29550 -29550 -0.00084767 -0.00057146 -0.00053336 3.0688e+05 2024-05-08 03:00:45,409 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.151734 Performance: 66.108 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:00:52,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 107.94 -17714 11830 -29544 -29544 -0.00049527 -0.00028573 -0.00089529 3.0716e+05 2024-05-08 03:01:06,818 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.147526 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:01:14,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 109.78 -17464 12032 -29496 -29496 -0.00062861 -0.00064766 -9.5243e-05 3.074e+05 2024-05-08 03:01:28,552 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.159355 Performance: 66.127 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:01:35,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 111.75 -17097 12247 -29344 -29344 -0.00051431 -0.00036193 -0.00072385 3.077e+05 2024-05-08 03:01:50,576 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.159890 Performance: 66.135 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:02:04,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 109.96 -17268 12051 -29319 -29319 -0.00053336 -0.00040955 -0.00038097 3.0798e+05 2024-05-08 03:02:19,472 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.149579 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:02:41,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 110.61 -17344 12123 -29467 -29467 -7.6195e-05 -0.00033335 -0.00032383 3.0825e+05 2024-05-08 03:02:55,573 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.142776 Performance: 66.109 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:03:12,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 111.5 -17043 12220 -29264 -29264 -0.00053336 -0.00057146 -0.00057146 3.0848e+05 2024-05-08 03:03:32,863 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.155783 Performance: 66.085 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 03:03:38,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 109.4 -17498 11990 -29488 -29488 -0.00062384 -0.00051431 -0.00030478 3.0874e+05 2024-05-08 03:03:52,551 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.141598 Performance: 66.099 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 03:03:59,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 110.12 -17221 12069 -29290 -29290 -3.8097e-05 -0.00060956 -0.00097148 3.0901e+05 2024-05-08 03:04:13,504 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.140832 Performance: 66.110 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:04:20,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 110.14 -17478 12071 -29549 -29549 -0.00060956 -0.00024763 -0.00064766 3.0923e+05 2024-05-08 03:04:35,507 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.134483 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:04:43,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 111.38 -17011 12207 -29218 -29218 -0.00038097 -0.00074766 -0.0006667 3.0947e+05 2024-05-08 03:04:58,904 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.141692 Performance: 66.124 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:05:07,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 110.24 -17301 12082 -29383 -29383 -0.00043812 -0.00072385 -0.00047622 3.0969e+05 2024-05-08 03:05:22,378 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.138707 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:05:29,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 110.07 -16982 12063 -29046 -29046 -0.0002143 -0.0003143 -0.00086195 3.1e+05 2024-05-08 03:05:44,527 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.138047 Performance: 66.138 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:05:55,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 110.56 -16963 12118 -29081 -29081 -0.00044764 -0.000781 -0.00085719 3.1025e+05 2024-05-08 03:06:10,341 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.137452 Performance: 66.139 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:06:20,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 110.52 -16945 12113 -29058 -29058 -0.00064766 -0.00088576 -0.00081909 3.1044e+05 2024-05-08 03:06:35,539 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.156383 Performance: 66.141 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 03:06:42,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 110.33 -17036 12092 -29128 -29128 -0.00044764 -0.00045717 -0.00041907 3.1071e+05 2024-05-08 03:06:57,707 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.140304 Performance: 66.149 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 03:07:18,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 109.99 -17101 12055 -29157 -29157 -0.00045717 -0.00068575 -0.00026668 3.1095e+05 2024-05-08 03:07:33,901 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.137771 Performance: 66.128 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:07:56,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 109.31 -17407 11980 -29387 -29387 -0.00077147 -0.00057146 -0.00067623 3.1117e+05 2024-05-08 03:08:10,851 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.131165 Performance: 66.105 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:08:18,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 109.97 -16894 12052 -28946 -28946 -0.00045717 -0.00020954 -0.00017144 3.1146e+05 2024-05-08 03:08:33,731 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.145627 Performance: 66.112 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:08:42,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 109.9 -17236 12046 -29282 -29282 -0.00076195 -0.00045717 -0.00028573 3.1163e+05 2024-05-08 03:08:56,948 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.144965 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:09:07,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 108.94 -17020 11940 -28960 -28960 -0.00068575 0.00053336 -0.00040002 3.1195e+05 2024-05-08 03:09:22,393 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.138732 Performance: 66.120 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:09:31,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 111.18 -16782 12186 -28968 -28968 -0.00026668 -0.00057146 -0.00064766 3.1221e+05 2024-05-08 03:09:47,899 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.142202 Performance: 66.121 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 03:09:57,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 109.2 -17115 11969 -29083 -29083 -0.00041907 -0.0007429 -0.00053336 3.1242e+05 2024-05-08 03:10:12,890 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.152037 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:10:22,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 111.15 -16849 12183 -29032 -29032 -0.00055241 -0.00040002 -0.00068575 3.1269e+05 2024-05-08 03:10:37,139 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.150785 Performance: 66.127 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:10:46,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 109.25 -16888 11974 -28862 -28862 -0.00055241 -0.00034288 -0.00049527 3.1299e+05 2024-05-08 03:11:01,264 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.150556 Performance: 66.131 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:11:14,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 110.13 -17164 12070 -29235 -29235 -0.00022858 -0.00041907 -0.0003905 3.132e+05 2024-05-08 03:11:29,777 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.146993 Performance: 66.126 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 03:11:54,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 108.95 -17031 11941 -28972 -28972 -0.00060956 -0.00068575 -0.0007429 3.1348e+05 2024-05-08 03:12:09,529 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.130349 Performance: 66.098 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 03:12:35,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 109.76 -17124 12030 -29154 -29154 -0.00060956 -0.00060956 -0.00045717 3.1371e+05 2024-05-08 03:12:50,530 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.147543 Performance: 66.068 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:12:59,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 111.1 -16922 12177 -29099 -29099 -0.00040002 -0.00064766 -0.00022858 3.1397e+05 2024-05-08 03:13:16,769 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.149432 Performance: 66.068 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:13:31,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 110.28 -16828 12087 -28914 -28914 -0.00038097 -0.00038097 -0.00059051 3.1427e+05 2024-05-08 03:13:47,116 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.142180 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:13:58,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 109.25 -17334 11974 -29309 -29309 -0.00072385 -0.00046669 -0.00054289 3.1445e+05 2024-05-08 03:14:13,656 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.140814 Performance: 66.058 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:14:23,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 110.62 -16930 12124 -29054 -29054 -0.00014287 -0.00049527 -0.00076195 3.1474e+05 2024-05-08 03:14:39,624 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.141190 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:14:49,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 110.07 -17378 12063 -29442 -29442 -0.00080005 -0.00072385 -0.0007429 3.1497e+05 2024-05-08 03:15:04,065 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.142770 Performance: 66.062 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:15:20,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 111.37 -17105 12206 -29311 -29311 -0.00060956 -0.00053336 -0.00072385 3.1521e+05 2024-05-08 03:15:34,338 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.140906 Performance: 66.054 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:15:44,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 111.3 -17092 12199 -29290 -29290 -0.00046669 -0.00022858 -0.0006048 3.1545e+05 2024-05-08 03:15:59,284 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.138693 Performance: 66.056 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 03:16:25,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 107.04 -17445 11732 -29177 -29177 -0.00075242 -0.0007048 -0.00036193 3.158e+05 2024-05-08 03:16:39,421 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.133292 Performance: 66.028 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 03:17:07,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 108.09 -17394 11847 -29241 -29241 -0.00062861 -0.00053336 -0.00047146 3.1609e+05 2024-05-08 03:17:21,799 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.148636 Performance: 65.995 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 03:17:34,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 109.55 -17450 12007 -29457 -29457 -0.00045717 -0.00081909 -0.00038097 3.1627e+05 2024-05-08 03:17:49,084 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.147527 Performance: 65.992 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 03:18:00,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 109.16 -17262 11965 -29227 -29227 -0.00040002 -0.00060956 -0.00083814 3.166e+05 2024-05-08 03:18:14,672 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.139939 Performance: 65.994 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 03:18:31,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 109.84 -17157 12038 -29196 -29196 -0.00036193 -0.00045241 -0.00034288 3.168e+05 2024-05-08 03:18:50,195 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.148583 Performance: 65.975 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 03:19:04,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 109.78 -17254 12033 -29286 -29286 -0.00060956 -0.00046669 -0.00049527 3.1703e+05 2024-05-08 03:19:18,504 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.143870 Performance: 65.970 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 03:19:31,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 110.21 -17156 12079 -29235 -29235 -0.00060003 -0.00046669 -0.00063813 3.1731e+05 2024-05-08 03:19:45,093 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.141198 Performance: 65.970 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 03:19:59,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 111.14 -16818 12181 -28999 -28999 -0.00030478 -0.00048574 -0.00064766 3.1755e+05 2024-05-08 03:20:15,330 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.163511 Performance: 65.961 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 03:20:24,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 108.76 -17291 11920 -29211 -29211 -0.00053336 -0.0006667 -0.00041907 3.1784e+05 2024-05-08 03:20:39,539 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.137473 Performance: 65.965 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 03:21:18,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 110.7 -17000 12133 -29133 -29133 -0.00073337 -7.6195e-05 -0.00034288 3.181e+05 2024-05-08 03:21:33,061 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.143772 Performance: 65.910 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 03:21:58,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 110.18 -17045 12076 -29122 -29122 -5.7146e-05 -0.00064766 -0.00087624 3.1837e+05 2024-05-08 03:22:13,595 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.137346 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 03:22:22,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 110.44 -16774 12104 -28878 -28878 -0.00068575 -0.00059051 -0.00034288 3.186e+05 2024-05-08 03:22:37,702 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.135598 Performance: 65.886 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 03:22:50,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 110.29 -16798 12088 -28887 -28887 -0.00064766 -0.00051431 -0.00068575 3.1892e+05 2024-05-08 03:23:05,610 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.133649 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 03:23:17,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 110.24 -17023 12083 -29106 -29106 -0.00053336 -0.00034288 -0.00076195 3.1916e+05 2024-05-08 03:23:34,425 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.150491 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 03:23:47,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 110.38 -17167 12098 -29265 -29265 -0.00026668 -0.00064766 -0.00093339 3.1939e+05 2024-05-08 03:24:01,178 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.156575 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 03:24:11,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 109.2 -17275 11969 -29244 -29244 -0.0003143 -0.00026668 -0.00060956 3.1964e+05 2024-05-08 03:24:25,598 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.139036 Performance: 65.880 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 03:24:36,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 109.75 -16634 12028 -28662 -28662 -0.00072385 -0.00022382 -0.00080005 3.1995e+05 2024-05-08 03:24:50,132 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.140351 Performance: 65.883 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 03:25:07,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 107.65 -17348 11799 -29147 -29147 -0.0007429 -0.00043812 -0.00064766 3.2018e+05 2024-05-08 03:25:23,010 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.146813 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 03:25:48,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 110.03 -16926 12060 -28985 -28985 -0.00040002 -0.0003524 -0.00045717 3.2046e+05 2024-05-08 03:26:03,597 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.164100 Performance: 65.841 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 03:26:22,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 110.79 -16827 12142 -28969 -28969 -0.00053336 -0.00063813 -0.00030478 3.2071e+05 2024-05-08 03:26:41,211 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.135420 Performance: 65.818 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:26:57,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 111.04 -17163 12170 -29333 -29333 -0.00034288 -7.6195e-05 -0.00076195 3.2099e+05 2024-05-08 03:27:12,519 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.145166 Performance: 65.808 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:27:20,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 111.07 -16654 12173 -28827 -28827 -0.00032859 -0.00021906 -0.00023811 3.2129e+05 2024-05-08 03:27:35,151 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.139391 Performance: 65.816 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:27:43,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 110.3 -16740 12089 -28829 -28829 -0.00057146 -0.00047622 -0.00091434 3.2156e+05 2024-05-08 03:27:58,535 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.140677 Performance: 65.821 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:28:08,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 109.97 -16716 12053 -28770 -28770 -0.00040002 -0.00065718 -0.0007048 3.2185e+05 2024-05-08 03:28:23,289 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.148372 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:28:33,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 109.53 -17028 12005 -29033 -29033 -0.00045717 -0.00061908 -0.00060003 3.2209e+05 2024-05-08 03:28:48,901 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.150327 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:28:58,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 108.41 -16720 11882 -28602 -28602 -0.000781 -0.00015715 -0.00020954 3.2242e+05 2024-05-08 03:29:13,212 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.151855 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 03:29:23,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 109.06 -17227 11953 -29180 -29180 -0.00041907 -0.00085719 -0.00041907 3.2265e+05 2024-05-08 03:29:38,281 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.153552 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 03:29:47,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 109.97 -16883 12053 -28936 -28936 -0.00083814 -0.00080005 -0.00026668 3.2295e+05 2024-05-08 03:30:03,391 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.157711 Performance: 65.834 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 03:30:28,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 110.12 -17070 12069 -29139 -29139 -0.00040002 -0.00084767 -0.00015239 3.2319e+05 2024-05-08 03:30:42,462 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.133069 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:31:03,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 109.97 -17214 12053 -29267 -29267 -0.00053336 -0.00087624 -0.00019049 3.2341e+05 2024-05-08 03:31:19,558 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.144899 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:31:31,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 106.96 -17424 11723 -29146 -29146 -0.00057146 -0.00080005 -0.00060956 3.2369e+05 2024-05-08 03:31:46,020 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.149047 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:31:55,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 109.32 -17098 11982 -29080 -29080 -0.00041907 -0.00059051 -0.00032383 3.2391e+05 2024-05-08 03:32:10,205 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.133884 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:32:18,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 109.04 -17361 11951 -29312 -29312 -0.00045717 -0.00090481 -0.0007429 3.241e+05 2024-05-08 03:32:33,962 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.147579 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:32:43,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 109.5 -17217 12001 -29219 -29219 -0.00059051 -0.00045717 -0.00064766 3.2434e+05 2024-05-08 03:32:59,271 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.133096 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:33:05,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 110.57 -16996 12119 -29115 -29115 -0.00068575 -0.00030478 -0.0003524 3.246e+05 2024-05-08 03:33:22,777 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.144455 Performance: 65.803 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:33:31,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 110.28 -16965 12086 -29052 -29052 -0.00045717 -0.00076195 -0.00045717 3.2487e+05 2024-05-08 03:33:47,055 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.151782 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:33:52,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 111.13 -16934 12179 -29113 -29113 -0.00028573 -0.00038097 -0.00030478 3.2505e+05 2024-05-08 03:34:10,519 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.148439 Performance: 65.813 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:34:18,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 110.01 -16925 12057 -28983 -28983 -0.00037621 -0.00020954 -0.00085719 3.253e+05 2024-05-08 03:34:33,585 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.154073 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 03:34:57,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 109.55 -17101 12006 -29108 -29108 -0.00072385 -0.00055241 -0.00072385 3.2555e+05 2024-05-08 03:35:12,774 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.139398 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:35:39,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 109.71 -17070 12024 -29094 -29094 -0.00038097 -0.0004286 -0.00027621 3.2586e+05 2024-05-08 03:35:54,248 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.139368 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:36:03,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 110.43 -17113 12103 -29216 -29216 -0.00057146 -0.00091434 -0.00051431 3.2606e+05 2024-05-08 03:36:18,754 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.151290 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:36:28,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 109.5 -17132 12001 -29134 -29134 -0.00081909 -0.00083814 -0.00089529 3.2628e+05 2024-05-08 03:36:42,919 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.154523 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:36:51,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 110.86 -16932 12150 -29082 -29082 -0.00032383 -0.00054765 -0.00045717 3.265e+05 2024-05-08 03:37:06,374 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.141958 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:37:13,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 110.99 -17192 12165 -29357 -29357 -0.00050479 -0.00045717 -0.00053336 3.2672e+05 2024-05-08 03:37:28,005 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.144347 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:37:33,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 112.76 -16975 12358 -29333 -29333 -0.00053336 -0.00043812 -0.00045717 3.2699e+05 2024-05-08 03:37:51,984 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.154839 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:38:07,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 111.24 -16969 12192 -29162 -29162 -0.00028573 -0.00076195 -0.00072385 3.2725e+05 2024-05-08 03:38:21,676 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.158278 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:38:29,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 109.41 -17603 11991 -29594 -29594 -0.00065718 -0.00053336 -0.00021906 3.275e+05 2024-05-08 03:38:44,327 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.162228 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:38:52,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 110.78 -17147 12141 -29288 -29288 -0.00050479 -0.00062861 -0.00019049 3.2781e+05 2024-05-08 03:39:05,969 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.172722 Performance: 65.800 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 03:39:18,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 109.68 -17186 12021 -29206 -29206 -0.00064766 -0.00080005 -0.00055241 3.2807e+05 2024-05-08 03:39:39,789 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.147066 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:40:10,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 111.47 -17070 12218 -29288 -29288 -0.00017144 -0.00015239 -0.00016668 3.2829e+05 2024-05-08 03:40:25,457 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.136882 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:40:32,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 108.17 -17232 11856 -29087 -29087 -0.00041907 -0.00057146 -0.00053336 3.2854e+05 2024-05-08 03:40:47,179 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.139053 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:40:54,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 110.27 -17160 12086 -29246 -29246 -0.00064766 -0.00048574 -0.00047622 3.2869e+05 2024-05-08 03:41:08,937 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.131908 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:41:21,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 109.33 -17490 11983 -29473 -29473 -0.00043812 -0.0007429 -0.00034288 3.29e+05 2024-05-08 03:41:35,209 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.129806 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:41:44,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 108.31 -17267 11871 -29138 -29138 -0.00095243 -0.00057146 -0.00045717 3.2926e+05 2024-05-08 03:41:59,055 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.138883 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:42:05,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 111.56 -16697 12227 -28924 -28924 -0.00076195 -0.00041907 -0.00062861 3.2953e+05 2024-05-08 03:42:25,790 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.131636 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:42:35,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 109.77 -17237 12031 -29268 -29268 -0.00069052 -0.00040002 -0.00038097 3.2974e+05 2024-05-08 03:42:50,786 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.136127 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:42:56,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 109.33 -17280 11983 -29263 -29263 -0.00058099 -0.00054289 -0.00068575 3.3005e+05 2024-05-08 03:43:11,880 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.139989 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:43:17,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 110.57 -17249 12119 -29367 -29367 -0.00016191 -0.00063337 -0.00082862 3.3035e+05 2024-05-08 03:43:35,146 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.138253 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:44:03,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 109.11 -17154 11958 -29112 -29112 -0.00050479 -0.0007048 -0.0004286 3.3056e+05 2024-05-08 03:44:17,438 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.150121 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:44:41,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 108.89 -17279 11934 -29213 -29213 -0.00044764 -0.0003905 -0.00072385 3.3077e+05 2024-05-08 03:44:55,167 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.142608 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:45:04,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 110.39 -17028 12099 -29127 -29127 -0.00053336 -0.00051431 -0.00079052 3.3104e+05 2024-05-08 03:45:19,653 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.139780 Performance: 65.737 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:45:30,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 107.89 -17281 11825 -29106 -29106 -0.0006667 -0.00064766 -0.00026668 3.3128e+05 2024-05-08 03:45:44,627 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.145428 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:45:52,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 110.85 -16928 12149 -29078 -29078 -0.00022858 -0.00060956 -0.00072385 3.3157e+05 2024-05-08 03:46:08,178 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.153714 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:46:15,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 109.62 -17114 12014 -29128 -29128 -0.00076195 -0.00048574 -0.00050955 3.3177e+05 2024-05-08 03:46:30,429 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.139082 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:46:39,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 110.06 -16888 12063 -28951 -28951 -0.00040002 -0.00049527 -0.00038097 3.3202e+05 2024-05-08 03:46:54,832 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.140985 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:47:09,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 110.57 -17001 12118 -29119 -29119 -0.00072385 -0.00087624 -0.00019049 3.3223e+05 2024-05-08 03:47:23,633 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.141157 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:47:29,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 109.77 -16990 12031 -29021 -29021 -0.00083814 -0.00041907 -0.00034288 3.3248e+05 2024-05-08 03:47:44,954 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.137371 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:47:53,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 110.38 -17236 12098 -29334 -29334 -0.00068575 -0.00022858 -0.00028573 3.3268e+05 2024-05-08 03:48:08,323 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.144037 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:48:32,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 110.46 -16971 12106 -29077 -29077 -0.00022858 -0.00095243 -0.00020001 3.3298e+05 2024-05-08 03:48:47,139 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.134087 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:49:18,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 109.85 -17254 12040 -29293 -29293 -0.00022858 -0.00043812 -0.0006048 3.3319e+05 2024-05-08 03:49:33,098 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.136728 Performance: 65.705 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 03:49:38,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 108.16 -17451 11854 -29305 -29305 -0.00022858 -0.00055241 -0.00049527 3.3339e+05 2024-05-08 03:49:53,739 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.147651 Performance: 65.716 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 03:50:00,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 111.14 -16814 12181 -28995 -28995 -0.00038097 -0.0007048 -0.00049527 3.3372e+05 2024-05-08 03:50:15,503 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.148008 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 03:50:23,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 109.86 -17341 12040 -29381 -29381 -0.00045717 -0.00024763 -0.00068575 3.3398e+05 2024-05-08 03:50:38,883 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.160269 Performance: 65.730 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:50:49,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 110.25 -16850 12083 -28933 -28933 -0.00051431 -0.0003905 -0.00053336 3.3425e+05 2024-05-08 03:51:05,453 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.153360 Performance: 65.729 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:51:14,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 109.12 -17238 11960 -29198 -29198 -0.00019049 -0.0010096 -0.0007429 3.3448e+05 2024-05-08 03:51:30,376 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.157624 Performance: 65.732 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:51:37,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 110.23 -17044 12082 -29126 -29126 0 -0.00034288 -0.00053336 3.3477e+05 2024-05-08 03:51:52,255 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.153150 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:51:59,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 109.9 -17087 12045 -29132 -29132 -0.00036193 -0.00058099 0 3.3503e+05 2024-05-08 03:52:14,205 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.150737 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:52:20,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 110.26 -16978 12084 -29062 -29062 -0.00072385 -0.00064289 -0.00072385 3.353e+05 2024-05-08 03:52:35,325 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.142344 Performance: 65.759 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:52:46,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 111.4 -17036 12210 -29245 -29245 -0.00047622 -0.00038097 -0.00057146 3.3553e+05 2024-05-08 03:53:03,015 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.140935 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:53:22,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 110.38 -16959 12098 -29057 -29057 -0.00022858 -0.0011143 -0.00060956 3.358e+05 2024-05-08 03:53:42,576 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.134697 Performance: 65.731 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:53:52,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 110.24 -17000 12082 -29082 -29082 -0.00058099 -0.00087624 -0.00045717 3.3609e+05 2024-05-08 03:54:06,849 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.154929 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:54:14,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 111.32 -16799 12200 -29000 -29000 -0.00034288 -0.0007429 -0.00064766 3.3633e+05 2024-05-08 03:54:29,322 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.149164 Performance: 65.742 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 03:54:36,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 110.99 -17266 12164 -29430 -29430 -0.00034288 -0.00083814 -0.00072385 3.3657e+05 2024-05-08 03:54:51,554 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.149487 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:54:57,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 110.49 -16917 12110 -29027 -29027 -0.00041907 -0.00045717 -0.00076195 3.3686e+05 2024-05-08 03:55:13,603 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.138750 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:55:21,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 109.33 -17168 11982 -29150 -29150 -0.00047622 -0.0006667 -0.00041907 3.3709e+05 2024-05-08 03:55:36,890 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.145749 Performance: 65.763 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:55:45,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 110.64 -16883 12126 -29009 -29009 -0.00072385 -0.00032383 -0.00053336 3.3737e+05 2024-05-08 03:56:00,454 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.157236 Performance: 65.768 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:56:10,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 110.19 -17257 12076 -29333 -29333 -0.00051431 -0.00086672 -0.00085719 3.3762e+05 2024-05-08 03:56:25,395 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.151691 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:56:36,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 110.42 -16926 12102 -29028 -29028 -0.00053336 -0.00030478 -0.00034288 3.3793e+05 2024-05-08 03:56:50,690 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.146306 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:56:57,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 110.69 -17063 12132 -29195 -29195 -0.00047622 -0.0006667 -0.00032383 3.382e+05 2024-05-08 03:57:12,618 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.151564 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 03:57:32,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 108.5 -17178 11891 -29070 -29070 -0.00059051 -0.0003143 -0.00060956 3.3845e+05 2024-05-08 03:57:46,837 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.147543 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:58:08,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 109.17 -17304 11965 -29269 -29269 -0.00041907 -0.0004286 -0.00060956 3.3867e+05 2024-05-08 03:58:23,365 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.144809 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:58:32,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 110.13 -17028 12071 -29099 -29099 -0.0007048 -0.00059051 -0.00047622 3.3891e+05 2024-05-08 03:58:48,017 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.143876 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:58:54,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 109.8 -17288 12034 -29323 -29323 -0.00060956 -0.00053336 -0.0007048 3.3918e+05 2024-05-08 03:59:10,399 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.152844 Performance: 65.757 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 03:59:16,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 110.11 -17020 12068 -29088 -29088 -0.00013334 -0.00062861 -0.00034288 3.3944e+05 2024-05-08 03:59:31,644 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.147958 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 03:59:44,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 109.35 -16972 11985 -28957 -28957 -0.00050955 -7.6195e-05 -0.0007048 3.3972e+05 2024-05-08 03:59:59,020 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.149979 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 04:00:06,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 110.69 -17115 12132 -29246 -29246 -0.00084767 -0.00030002 -0.00036193 3.3995e+05 2024-05-08 04:00:21,016 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.137540 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 04:00:28,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 110.47 -17054 12108 -29162 -29162 -0.00064766 -0.00015239 -0.00038097 3.4021e+05 2024-05-08 04:00:43,786 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.141466 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:00:52,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 110.09 -17256 12067 -29322 -29322 -0.0006667 -0.00048574 -0.00040002 3.4045e+05 2024-05-08 04:01:07,716 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.143086 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:01:16,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 111.22 -16955 12189 -29144 -29144 -0.00049527 -0.00011429 -0.00041907 3.4076e+05 2024-05-08 04:01:32,231 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.136754 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:01:41,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 110.63 -16986 12125 -29111 -29111 -0.00030478 -0.00051431 -0.00029525 3.41e+05 2024-05-08 04:01:56,426 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.142695 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:02:03,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 110.56 -17067 12117 -29184 -29184 -0.000781 -0.00043812 -0.00040002 3.4123e+05 2024-05-08 04:02:19,067 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.147958 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:02:27,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 110.21 -17276 12079 -29355 -29355 -0.00034288 -0.00072385 -0.00026668 3.4156e+05 2024-05-08 04:02:41,093 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.136759 Performance: 65.805 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:02:49,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 109.78 -17196 12032 -29227 -29227 -0.00090481 -0.00034288 -0.00011429 3.4177e+05 2024-05-08 04:03:04,582 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.137516 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:03:13,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 109.46 -17363 11997 -29360 -29360 -0.00049527 -0.00032383 -0.00053336 3.4204e+05 2024-05-08 04:03:28,546 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.140874 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:03:36,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 109.25 -17204 11974 -29178 -29178 -0.00060956 -0.00030478 -0.00022858 3.4233e+05 2024-05-08 04:03:52,302 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.140304 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:04:09,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 110.75 -17083 12138 -29222 -29222 -0.00060956 -0.00060003 -0.00057622 3.4256e+05 2024-05-08 04:04:24,173 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.150969 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:04:46,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 109.63 -17087 12015 -29102 -29102 -0.000781 -0.00019049 -0.00083814 3.4284e+05 2024-05-08 04:05:01,786 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.155264 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:05:10,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 110.91 -17175 12156 -29331 -29331 -0.00036193 -0.00060003 -0.00036193 3.4306e+05 2024-05-08 04:05:25,872 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.167303 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:05:33,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 109.38 -17282 11988 -29270 -29270 -0.00030478 -0.00073337 -0.00053336 3.4333e+05 2024-05-08 04:05:49,246 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.156451 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:06:02,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 110.63 -16620 12125 -28745 -28745 -5.7146e-05 -0.00055241 -0.000881 3.436e+05 2024-05-08 04:06:18,297 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.142886 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:06:27,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 112.13 -16839 12290 -29128 -29128 -0.00059051 -0.00072385 -0.00034764 3.4387e+05 2024-05-08 04:06:41,377 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.137678 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:06:48,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 109.59 -16963 12011 -28974 -28974 -0.00019049 -0.00051908 -0.00045717 3.4419e+05 2024-05-08 04:07:03,879 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.139068 Performance: 65.805 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:07:15,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 110.2 -16981 12078 -29059 -29059 -0.00045717 -0.00034288 0 3.4444e+05 2024-05-08 04:07:30,651 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.131947 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:07:38,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 109.16 -17187 11964 -29151 -29151 -0.00053336 -0.00049527 -0.00038097 3.4468e+05 2024-05-08 04:07:53,603 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.137265 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:08:02,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 109.59 -17152 12011 -29163 -29163 -0.00011429 -0.00080005 -0.00080005 3.4492e+05 2024-05-08 04:08:18,228 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.138105 Performance: 65.813 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:08:26,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 111.49 -17127 12220 -29347 -29347 -0.00041907 -0.00083814 -0.00026668 3.4519e+05 2024-05-08 04:08:41,332 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.128884 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:09:02,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 109.42 -16793 11993 -28786 -28786 -0.00020954 -0.00044764 -0.00051431 3.4549e+05 2024-05-08 04:09:17,015 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.148449 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:09:37,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 111.13 -16929 12180 -29108 -29108 -0.00056194 -0.00016191 -0.00045717 3.4574e+05 2024-05-08 04:09:53,004 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.152947 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:10:01,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 109.83 -17133 12038 -29170 -29170 -0.00026668 -0.00099053 -0.00022858 3.46e+05 2024-05-08 04:10:16,610 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.159272 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:10:26,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 109.55 -16901 12007 -28908 -28908 -0.00047622 -0.00034288 -0.00081909 3.4626e+05 2024-05-08 04:10:41,285 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.153471 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:10:49,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 109.75 -17317 12029 -29346 -29346 -0.00055241 -0.00068575 -0.0006667 3.4651e+05 2024-05-08 04:11:04,131 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.151992 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:11:11,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 111.01 -16890 12167 -29057 -29057 -0.00041907 -0.00043812 -0.00083814 3.468e+05 2024-05-08 04:11:26,909 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.154448 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:11:34,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 107.96 -17299 11832 -29132 -29132 -0.00022858 -0.00049527 -0.00043812 3.4705e+05 2024-05-08 04:11:47,871 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.151675 Performance: 65.814 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:11:55,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 108.36 -17300 11877 -29176 -29176 -0.00019049 -0.00095243 -0.00055241 3.4735e+05 2024-05-08 04:12:11,504 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.147091 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:12:21,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 110.35 -17197 12095 -29291 -29291 -0.00047622 -0.00045717 -0.00057146 3.4758e+05 2024-05-08 04:12:35,242 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.149411 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:12:43,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 109.13 -16977 11960 -28937 -28937 -0.0006667 -0.00028573 -0.00022858 3.4785e+05 2024-05-08 04:12:57,431 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.130966 Performance: 65.831 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:13:19,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 110.42 -17035 12102 -29138 -29138 -0.00026668 -0.00044764 -0.00076195 3.481e+05 2024-05-08 04:13:33,516 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.133220 Performance: 65.813 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:14:00,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 109.76 -16997 12030 -29026 -29026 -0.00017144 -0.00033335 -0.00060003 3.4837e+05 2024-05-08 04:14:15,760 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.137183 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:14:24,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 108.89 -17276 11935 -29210 -29210 -0.00034288 -0.00026668 -0.00051431 3.4859e+05 2024-05-08 04:14:39,816 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.144574 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:14:49,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 110.07 -16938 12064 -29002 -29002 -0.00055241 -0.00038097 -0.00022858 3.4885e+05 2024-05-08 04:15:04,894 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.133935 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:15:12,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 111.07 -16775 12174 -28949 -28949 -0.00041907 -0.00055241 -0.00059051 3.4914e+05 2024-05-08 04:15:28,162 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.131817 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:15:36,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 111.04 -16945 12170 -29116 -29116 -0.00046669 -0.00087624 -0.0004286 3.4933e+05 2024-05-08 04:15:51,911 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.141109 Performance: 65.800 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:16:00,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 108.29 -17214 11869 -29083 -29083 -0.00049527 -0.00064766 -0.00060956 3.4963e+05 2024-05-08 04:16:15,918 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.181445 Performance: 65.804 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:16:25,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 109.02 -17433 11949 -29382 -29382 -0.00053336 -0.00072385 -0.00027621 3.4983e+05 2024-05-08 04:16:40,327 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.136374 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:16:49,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 110.44 -17099 12104 -29202 -29202 -0.00038097 -0.00045717 -0.0007048 3.5016e+05 2024-05-08 04:17:04,808 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.139403 Performance: 65.810 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:17:13,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 108.09 -17402 11846 -29249 -29249 -0.00040002 -0.00040002 -0.00081909 3.5039e+05 2024-05-08 04:17:28,475 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.142450 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:17:40,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 108.4 -17139 11881 -29021 -29021 -0.00053336 -0.00034288 -0.00072385 3.5065e+05 2024-05-08 04:17:54,833 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.134365 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:18:16,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 110.08 -16885 12065 -28950 -28950 -0.00068575 -0.00068575 -0.00013334 3.5091e+05 2024-05-08 04:18:31,975 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.146701 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:18:47,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 110.3 -17038 12089 -29127 -29127 -0.00053336 -0.00022858 -0.00076195 3.5116e+05 2024-05-08 04:19:03,103 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.143787 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 04:19:09,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 110.06 -17106 12062 -29168 -29168 -0.00058099 -0.00080005 -0.00038097 3.514e+05 2024-05-08 04:19:23,346 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.141778 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:19:32,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 111.37 -16899 12206 -29105 -29105 -0.00030478 -0.00060956 -0.0007429 3.5168e+05 2024-05-08 04:19:48,032 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.145189 Performance: 65.800 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:19:53,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 110.76 -16887 12139 -29026 -29026 -0.00036669 -0.00050479 -0.00064766 3.5199e+05 2024-05-08 04:20:07,566 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.135852 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:20:15,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 108.61 -17352 11904 -29257 -29257 -0.00076195 -0.00030478 -0.00053336 3.5223e+05 2024-05-08 04:20:29,680 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.142157 Performance: 65.820 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:20:37,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 109.78 -17185 12032 -29217 -29217 -0.00053336 -0.00062861 -0.00052384 3.5253e+05 2024-05-08 04:20:52,943 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.149502 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:20:59,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 110.9 -16781 12155 -28936 -28936 -0.00072385 -0.00038097 -0.00068575 3.5282e+05 2024-05-08 04:21:14,678 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.158400 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:21:20,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 109.51 -17295 12003 -29298 -29298 -0.00062861 -0.00042383 -0.00061908 3.5302e+05 2024-05-08 04:21:34,331 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.137218 Performance: 65.845 ns/day 0.364 hours/ns 3.810 steps/s 2024-05-08 04:21:40,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 109.52 -17209 12004 -29212 -29212 -0.00022858 -0.00038097 -0.00019049 3.5329e+05 2024-05-08 04:21:55,095 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.136999 Performance: 65.855 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:22:11,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 111.03 -16960 12169 -29129 -29129 -0.00060956 -0.00028573 -0.00053336 3.5353e+05 2024-05-08 04:22:26,567 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.146544 Performance: 65.846 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:22:50,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 108.47 -17290 11889 -29179 -29179 -0.00050479 -0.00047622 -0.00068575 3.5374e+05 2024-05-08 04:23:05,029 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.142911 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:23:22,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 110.56 -17102 12118 -29220 -29220 -0.00043812 -0.00036193 -0.00034288 3.5401e+05 2024-05-08 04:23:36,273 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.143003 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:23:45,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 108.27 -17185 11867 -29052 -29052 -0.00045717 -0.00051431 -0.00049527 3.5425e+05 2024-05-08 04:23:59,699 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.133212 Performance: 65.820 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:24:08,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 110.1 -16872 12068 -28940 -28940 -0.0007048 -0.00026668 -0.00038097 3.5451e+05 2024-05-08 04:24:23,027 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.135221 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:24:29,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 110.15 -17001 12072 -29073 -29073 -0.0006667 -0.00047622 -0.00075242 3.5476e+05 2024-05-08 04:24:44,917 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.136056 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:24:50,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 109.8 -16992 12034 -29026 -29026 -0.0007048 -0.00026668 -0.00040002 3.55e+05 2024-05-08 04:25:07,848 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.156580 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:25:14,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 110 -17160 12056 -29216 -29216 -0.00064766 -0.00028573 -0.0001381 3.5525e+05 2024-05-08 04:25:30,576 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.156168 Performance: 65.845 ns/day 0.364 hours/ns 3.810 steps/s 2024-05-08 04:25:37,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 109.31 -17002 11980 -28982 -28982 -0.00076195 -0.00063813 -0.00045241 3.5552e+05 2024-05-08 04:25:53,562 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.151701 Performance: 65.851 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:26:00,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 110.33 -17036 12093 -29128 -29128 -0.00090481 -0.00064766 -0.00053336 3.5577e+05 2024-05-08 04:26:15,479 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.149808 Performance: 65.859 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:26:24,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 109.3 -17058 11979 -29037 -29037 -0.00090481 -0.00060956 -0.00047622 3.5605e+05 2024-05-08 04:26:39,489 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.141539 Performance: 65.863 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 04:26:56,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 111.98 -16859 12273 -29132 -29132 -0.00083814 -0.00034288 -0.00059051 3.5628e+05 2024-05-08 04:27:11,277 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.157426 Performance: 65.853 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:27:31,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 109.3 -16904 11979 -28883 -28883 -0.00049527 -0.00050479 -0.00051431 3.5655e+05 2024-05-08 04:27:46,238 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.144296 Performance: 65.837 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:27:54,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 110.16 -16947 12073 -29020 -29020 -0.00049527 -0.0003143 -0.00030478 3.5679e+05 2024-05-08 04:28:09,010 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.153859 Performance: 65.844 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:28:16,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 109.75 -17150 12028 -29178 -29178 -0.0007429 -0.00062861 -0.00049527 3.571e+05 2024-05-08 04:28:32,020 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.157090 Performance: 65.849 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:28:37,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 108.65 -17058 11908 -28966 -28966 -0.0006667 -0.00060956 -0.00080005 3.5735e+05 2024-05-08 04:28:52,693 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.148464 Performance: 65.859 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:28:59,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 108.86 -17327 11931 -29258 -29258 -0.00014287 -0.00063813 -0.0003905 3.576e+05 2024-05-08 04:29:14,782 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.154901 Performance: 65.867 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 04:29:21,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 109.82 -16979 12036 -29016 -29016 -0.00041907 -0.00072385 -0.00044764 3.5792e+05 2024-05-08 04:29:36,313 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.158229 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 04:29:42,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 108.89 -17220 11935 -29155 -29155 -0.00051431 -0.00085719 -0.00030478 3.5815e+05 2024-05-08 04:29:57,551 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.161223 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:30:05,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 109.48 -16920 11999 -28919 -28919 -0.00053336 -0.00018572 -0.00067623 3.584e+05 2024-05-08 04:30:20,236 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.152210 Performance: 65.891 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:30:28,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 110.83 -17030 12147 -29178 -29178 -0.00048574 -0.00030478 -0.00061908 3.5863e+05 2024-05-08 04:30:42,808 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.141433 Performance: 65.897 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:30:49,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 108.62 -17246 11904 -29151 -29151 -0.00047622 -0.00094291 -0.00055241 3.5891e+05 2024-05-08 04:31:04,623 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.145398 Performance: 65.905 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 04:31:11,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 109.01 -17157 11947 -29104 -29104 -0.00044288 -0.00083814 -0.00028573 3.5912e+05 2024-05-08 04:31:26,538 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.140173 Performance: 65.913 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 04:31:55,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 108.76 -17063 11920 -28983 -28983 -0.0006667 -0.0007429 -0.00045717 3.5938e+05 2024-05-08 04:32:09,791 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.146730 Performance: 65.882 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:32:25,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 110.53 -17011 12114 -29125 -29125 -0.00038097 -0.00026668 -0.00013334 3.5964e+05 2024-05-08 04:32:40,730 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.159815 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 04:32:51,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 110.16 -17231 12074 -29304 -29304 -0.00052384 -0.0003905 -0.0007048 3.5989e+05 2024-05-08 04:33:06,759 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.149985 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 04:33:12,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 109.94 -16931 12050 -28980 -28980 -0.00024763 -9.5243e-05 -0.00083814 3.6015e+05 2024-05-08 04:33:29,139 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.153590 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:33:37,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 110.26 -16736 12085 -28820 -28820 -0.0006667 -0.00038097 -0.00015239 3.6039e+05 2024-05-08 04:33:53,459 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.153171 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:34:01,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 111.3 -17008 12198 -29206 -29206 -0.00060956 -0.00057146 -0.00038097 3.606e+05 2024-05-08 04:34:16,893 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.154157 Performance: 65.889 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:34:24,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 110.7 -17070 12133 -29203 -29203 -0.00091434 -0.00057146 -0.00060956 3.6089e+05 2024-05-08 04:34:38,877 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.153342 Performance: 65.897 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 04:34:44,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 111.99 -16858 12274 -29132 -29132 -0.00053336 -0.0007429 -0.00062861 3.6117e+05 2024-05-08 04:35:01,009 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.142443 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 04:35:09,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 109.16 -17231 11964 -29195 -29195 -0.00064766 -0.00034288 -0.00048574 3.6149e+05 2024-05-08 04:35:23,953 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.134297 Performance: 65.910 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 04:35:31,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 110.52 -17040 12113 -29153 -29153 -0.00045717 -0.00081909 -0.00083814 3.6172e+05 2024-05-08 04:35:46,872 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.131012 Performance: 65.916 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 04:36:31,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 108.96 -17110 11942 -29053 -29053 -0.00049527 -0.00076195 -0.00062861 3.6199e+05 2024-05-08 04:36:46,250 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.130321 Performance: 65.857 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 04:37:07,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 109.94 -16881 12049 -28930 -28930 -0.00028573 -0.00022858 -0.00056194 3.6223e+05 2024-05-08 04:37:23,873 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.168188 Performance: 65.837 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:37:35,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 109.9 -16858 12045 -28903 -28903 -0.00087624 -0.00065718 -0.00028573 3.625e+05 2024-05-08 04:37:50,849 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.154190 Performance: 65.836 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:37:59,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 110.8 -16974 12144 -29118 -29118 -0.00059051 -0.00034288 -0.00099053 3.6272e+05 2024-05-08 04:38:15,831 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.159062 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 04:38:37,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 110.08 -16980 12065 -29045 -29045 -0.00081909 -0.00080005 -0.00034288 3.6303e+05 2024-05-08 04:38:52,045 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.148563 Performance: 65.820 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:39:09,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 109.46 -17141 11997 -29138 -29138 -0.00027621 -0.00060956 -0.00079052 3.6332e+05 2024-05-08 04:39:24,617 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.139406 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:39:37,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 110.93 -16856 12158 -29014 -29014 -0.00044764 -0.00095243 -0.00028573 3.6358e+05 2024-05-08 04:39:51,815 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.142871 Performance: 65.808 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 04:39:59,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 111.57 -16741 12228 -28969 -28969 -0.00030478 -0.00055241 -0.00057146 3.6381e+05 2024-05-08 04:40:14,387 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.165659 Performance: 65.814 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:40:22,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 110 -16840 12057 -28897 -28897 -0.00065718 -0.00045717 -0.00062861 3.6407e+05 2024-05-08 04:40:38,565 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.148927 Performance: 65.818 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 04:41:42,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 110.78 -16820 12141 -28961 -28961 -0.00080005 -0.00028573 -0.000781 3.6429e+05 2024-05-08 04:41:56,904 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.141123 Performance: 65.726 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:42:07,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 108.05 -17013 11843 -28855 -28855 -0.00045717 -0.00063813 -0.00048574 3.6457e+05 2024-05-08 04:42:22,532 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.134870 Performance: 65.727 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:42:30,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 111.75 -16895 12248 -29143 -29143 -0.00045717 -0.00060003 -0.00083814 3.6478e+05 2024-05-08 04:42:47,448 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.159787 Performance: 65.730 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:42:52,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 109.74 -17161 12027 -29189 -29189 -0.00064766 -0.0004286 -0.00036193 3.6502e+05 2024-05-08 04:43:11,522 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.154647 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:43:31,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 109.78 -17142 12032 -29174 -29174 -0.00047622 -0.0007048 -0.00018096 3.6531e+05 2024-05-08 04:43:46,675 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.130413 Performance: 65.718 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:43:58,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 109.19 -17210 11968 -29177 -29177 -0.00073814 -0.00083814 -0.00053336 3.6562e+05 2024-05-08 04:44:13,910 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.140884 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:44:21,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 110.75 -16964 12139 -29102 -29102 -0.00038097 -0.00053336 -0.00022858 3.659e+05 2024-05-08 04:44:35,518 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.138937 Performance: 65.725 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:44:40,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 111.22 -17110 12190 -29300 -29300 -0.00081909 -0.00055241 -0.00076195 3.6611e+05 2024-05-08 04:44:57,502 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.147518 Performance: 65.732 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:45:08,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 111.69 -16835 12241 -29076 -29076 -0.00034288 -0.00034288 -0.0004905 3.6636e+05 2024-05-08 04:45:22,976 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.147853 Performance: 65.734 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:45:38,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 108.89 -17211 11934 -29145 -29145 -0.00057146 -0.00057146 -0.00067623 3.6661e+05 2024-05-08 04:45:52,923 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.139371 Performance: 65.727 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:46:22,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 109.39 -17186 11989 -29175 -29175 -0.0007048 -0.00038097 -0.00049527 3.6683e+05 2024-05-08 04:46:37,966 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.138297 Performance: 65.695 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:46:46,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 110.27 -16945 12086 -29031 -29031 -0.00026668 -0.00033335 -0.00055241 3.6712e+05 2024-05-08 04:47:02,160 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.144599 Performance: 65.698 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:47:11,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 111.15 -16760 12182 -28942 -28942 -0.00057146 -0.00082386 -0.00047622 3.674e+05 2024-05-08 04:47:27,544 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.145533 Performance: 65.700 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:47:35,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 109.95 -17056 12051 -29107 -29107 -0.0004286 -0.00068575 -0.00060003 3.6762e+05 2024-05-08 04:47:51,033 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.147974 Performance: 65.705 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:48:00,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 108.95 -17171 11941 -29112 -29112 -0.00051431 -0.00043812 -0.00076195 3.679e+05 2024-05-08 04:48:14,894 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.140864 Performance: 65.709 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:48:28,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 110.22 -16998 12080 -29078 -29078 -0.0006667 -0.00053336 -0.00047622 3.6813e+05 2024-05-08 04:48:44,121 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.161756 Performance: 65.704 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:48:51,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 109.98 -16850 12054 -28905 -28905 -7.6195e-05 -0.00051431 -0.00060956 3.684e+05 2024-05-08 04:49:06,339 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.148104 Performance: 65.711 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:49:15,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 110.45 -17098 12105 -29204 -29204 0.00028573 -0.00022858 -0.00050479 3.6857e+05 2024-05-08 04:49:30,244 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.154447 Performance: 65.715 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:49:39,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 109 -17134 11947 -29081 -29081 -0.00038097 -0.00051431 -0.00071433 3.6886e+05 2024-05-08 04:49:53,985 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.152499 Performance: 65.720 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 04:49:59,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 111.44 -16761 12214 -28976 -28976 -0.00068575 -0.00064766 -0.00045717 3.691e+05 2024-05-08 04:50:17,226 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.151038 Performance: 65.725 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 04:50:46,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 109.04 -17082 11951 -29033 -29033 -0.0006667 -0.00053336 -0.00038097 3.6933e+05 2024-05-08 04:51:01,184 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.148169 Performance: 65.694 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:51:21,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 108.61 -17387 11904 -29291 -29291 -0.00041907 -0.00068575 -0.0003143 3.6958e+05 2024-05-08 04:51:37,216 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.148891 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:51:46,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 110.16 -17256 12073 -29329 -29329 -0.00055241 -0.00034288 -0.00038097 3.6982e+05 2024-05-08 04:52:01,294 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.150429 Performance: 65.681 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:52:09,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 110.88 -16992 12153 -29145 -29145 -0.00034288 -0.00068575 -0.0010096 3.7013e+05 2024-05-08 04:52:24,572 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.154187 Performance: 65.687 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:52:32,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 110.75 -16993 12138 -29131 -29131 -0.00059051 -0.00043812 -0.00059051 3.7038e+05 2024-05-08 04:52:49,226 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.140714 Performance: 65.689 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:52:59,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 109.65 -17435 12017 -29453 -29453 -0.00064766 -0.00061908 -0.00064766 3.7064e+05 2024-05-08 04:53:14,538 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.140366 Performance: 65.691 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:53:28,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 110.44 -17179 12105 -29284 -29284 -0.00032383 -0.00029525 -0.00062861 3.709e+05 2024-05-08 04:53:44,200 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.162663 Performance: 65.685 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:53:52,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 111.43 -16786 12213 -28999 -28999 -0.00057146 -0.00057146 -8.5719e-05 3.7117e+05 2024-05-08 04:54:07,691 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.154960 Performance: 65.690 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:54:17,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 110.94 -16972 12159 -29131 -29131 -0.00034288 -0.00052384 -0.00026668 3.7138e+05 2024-05-08 04:54:31,755 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.152716 Performance: 65.694 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:54:42,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 108.98 -17193 11945 -29137 -29137 -0.00072385 -0.00067623 -0.00072385 3.7165e+05 2024-05-08 04:54:56,952 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.143665 Performance: 65.696 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 04:55:18,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 107.7 -17261 11804 -29065 -29065 -0.00062861 -0.00072385 -0.00030478 3.719e+05 2024-05-08 04:55:40,098 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.143828 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:55:56,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 109.33 -17473 11983 -29455 -29455 -0.00068575 -0.00026668 -0.00068575 3.7213e+05 2024-05-08 04:56:10,771 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.143150 Performance: 65.660 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 04:56:17,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 111.05 -16970 12172 -29142 -29142 -0.00069528 -0.00067623 -0.00051431 3.7241e+05 2024-05-08 04:56:33,433 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.134385 Performance: 65.666 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:56:44,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 109.91 -17120 12046 -29166 -29166 -0.00045717 -0.0005667 -0.0007429 3.7263e+05 2024-05-08 04:56:58,869 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.145611 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:57:11,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 111.13 -16956 12180 -29136 -29136 -0.00040002 -0.00051431 -0.00019049 3.7284e+05 2024-05-08 04:57:27,147 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.161847 Performance: 65.664 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:57:35,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 109.5 -17168 12001 -29169 -29169 -0.00048098 -0.00051431 -0.00036193 3.7306e+05 2024-05-08 04:57:49,979 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.153178 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:58:02,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 109.5 -17147 12001 -29148 -29148 -0.00056194 -0.00081909 1.9049e-05 3.7331e+05 2024-05-08 04:58:18,038 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.155742 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 04:58:25,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 110.28 -17045 12087 -29132 -29132 -0.00040955 -0.00053336 -0.00045717 3.7355e+05 2024-05-08 04:58:40,466 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.156506 Performance: 65.674 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:58:48,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 110.21 -17102 12080 -29181 -29181 -0.00030478 -0.00011429 -0.00068575 3.7376e+05 2024-05-08 04:59:04,268 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.161260 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:59:09,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 109.76 -16826 12030 -28856 -28856 -0.00075242 -0.00080005 -0.00058099 3.7408e+05 2024-05-08 04:59:27,502 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.136841 Performance: 65.683 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 04:59:59,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 109.68 -16860 12021 -28881 -28881 -0.00052384 -0.00045717 -0.00045717 3.7433e+05 2024-05-08 05:00:13,469 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.138493 Performance: 65.650 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:00:26,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 108.88 -17206 11934 -29140 -29140 -0.00038574 -0.00043812 -0.00060956 3.7455e+05 2024-05-08 05:00:41,263 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.147653 Performance: 65.647 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:00:46,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 110.56 -16581 12118 -28699 -28699 -0.00043812 -0.00049527 -0.00026668 3.7484e+05 2024-05-08 05:01:03,142 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.154452 Performance: 65.655 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:01:14,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 109.32 -16885 11982 -28867 -28867 -0.00034288 -0.00064766 -0.000781 3.7515e+05 2024-05-08 05:01:29,380 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.145544 Performance: 65.655 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:01:37,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 109.03 -16937 11950 -28887 -28887 -0.00060956 -8.5719e-05 -0.00064766 3.754e+05 2024-05-08 05:01:52,437 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.148199 Performance: 65.660 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 05:01:59,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 109.19 -17024 11967 -28991 -28991 -0.0007429 -0.00034288 -0.00045717 3.7566e+05 2024-05-08 05:02:14,709 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.148800 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:02:23,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 109.24 -17098 11972 -29070 -29070 -0.0006667 -0.00041907 7.6195e-05 3.7586e+05 2024-05-08 05:02:38,483 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.133253 Performance: 65.672 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:02:46,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 109.77 -17144 12031 -29175 -29175 -0.00053336 -0.00038097 -0.00034288 3.7617e+05 2024-05-08 05:03:01,876 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.146374 Performance: 65.677 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 05:03:12,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 110.21 -16911 12080 -28990 -28990 -0.00072385 -0.00032383 -0.00079052 3.7641e+05 2024-05-08 05:03:27,512 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.137599 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 05:03:36,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 109.07 -17124 11954 -29078 -29078 -0.00038097 -0.00099053 -0.00047622 3.7672e+05 2024-05-08 05:03:51,586 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.130636 Performance: 65.681 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 05:04:17,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 109.57 -16858 12008 -28866 -28866 -0.00036193 -0.00082862 -0.00033335 3.7697e+05 2024-05-08 05:04:31,704 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.135963 Performance: 65.658 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 05:04:59,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 109.36 -16918 11986 -28904 -28904 -0.00054289 -0.00064766 -0.00045717 3.7723e+05 2024-05-08 05:05:13,933 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.142063 Performance: 65.631 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 05:05:19,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 111.73 -17010 12246 -29257 -29257 -0.00030478 -0.00060956 -0.00041907 3.7743e+05 2024-05-08 05:05:36,932 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.143187 Performance: 65.637 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 05:05:44,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 110.39 -16972 12099 -29071 -29071 -0.00019049 -0.00011429 -0.00072385 3.7773e+05 2024-05-08 05:05:59,688 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.152029 Performance: 65.643 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:06:05,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 111.66 -16877 12238 -29115 -29115 -0.00020954 -0.00038097 -0.0007429 3.7792e+05 2024-05-08 05:06:23,071 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.141795 Performance: 65.648 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:06:31,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 109.25 -17351 11974 -29325 -29325 -0.00038097 -0.00041907 -0.00049527 3.7819e+05 2024-05-08 05:06:46,289 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.144955 Performance: 65.653 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:06:53,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 110.18 -16873 12076 -28949 -28949 -0.00019049 -0.00051431 -0.00064766 3.7847e+05 2024-05-08 05:07:08,934 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.153240 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 05:07:16,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 109 -17530 11947 -29477 -29477 0 -0.00036193 -0.00038097 3.7864e+05 2024-05-08 05:07:31,350 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.148685 Performance: 65.666 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:07:40,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 108.72 -17127 11916 -29042 -29042 -0.00055241 -0.00057146 -0.00041907 3.7897e+05 2024-05-08 05:07:54,361 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.155468 Performance: 65.671 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:08:02,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 109.15 -17046 11963 -29009 -29009 -0.00060956 -0.00024763 -0.00019049 3.7927e+05 2024-05-08 05:08:17,887 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.158511 Performance: 65.676 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 05:08:29,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 108.82 -17190 11927 -29117 -29117 -0.00058099 -0.00026668 -0.00026668 3.7952e+05 2024-05-08 05:08:49,056 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.151632 Performance: 65.668 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:09:12,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 109.86 -16982 12041 -29023 -29023 0.00011429 -0.00080005 -0.00015239 3.7983e+05 2024-05-08 05:09:26,879 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.147407 Performance: 65.649 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:09:35,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 111.35 -16955 12204 -29160 -29160 -0.00057146 -0.0007429 -0.00017144 3.8007e+05 2024-05-08 05:09:50,444 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.150828 Performance: 65.653 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:09:55,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 110.6 -16739 12121 -28860 -28860 -0.00022858 -0.00065718 -0.00043812 3.8041e+05 2024-05-08 05:10:13,360 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.136089 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 05:10:24,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 109.97 -16927 12053 -28980 -28980 -0.00060956 -0.00075242 -0.00038097 3.8065e+05 2024-05-08 05:10:38,838 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.144316 Performance: 65.660 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 05:10:47,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 109.42 -17122 11992 -29114 -29114 -0.00058099 -0.00064766 -0.00067623 3.809e+05 2024-05-08 05:11:02,540 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.155504 Performance: 65.665 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:11:10,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 109.04 -17014 11951 -28965 -28965 -0.00062861 -0.00019049 -0.00045717 3.8115e+05 2024-05-08 05:11:25,176 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.151298 Performance: 65.671 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:11:38,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 110.62 -16732 12124 -28856 -28856 0.00013334 -0.00037621 -0.00055241 3.814e+05 2024-05-08 05:11:53,122 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.149558 Performance: 65.668 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 05:12:09,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 109.95 -16901 12051 -28952 -28952 -0.00057146 -0.00087624 -0.00057146 3.8162e+05 2024-05-08 05:12:29,102 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.129688 Performance: 65.652 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:12:41,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 110.58 -17010 12120 -29130 -29130 -1.9049e-05 -0.0006667 -0.0006667 3.8188e+05 2024-05-08 05:12:56,225 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.145652 Performance: 65.651 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 05:13:26,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 110.79 -16812 12143 -28954 -28954 -0.00038097 -0.00072385 -0.00062861 3.8216e+05 2024-05-08 05:13:40,097 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.131768 Performance: 65.621 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 05:14:05,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 111.2 -16838 12188 -29026 -29026 -0.00079052 -0.00045717 -0.00038097 3.8243e+05 2024-05-08 05:14:19,608 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.157588 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:14:28,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 110.66 -17030 12129 -29159 -29159 -0.00054289 -0.00053336 -0.00057146 3.826e+05 2024-05-08 05:14:43,445 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.140091 Performance: 65.604 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:15:01,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 110.9 -17033 12155 -29188 -29188 -0.00068575 -0.00064766 -0.00072385 3.8292e+05 2024-05-08 05:15:16,653 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.140915 Performance: 65.592 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:15:25,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 110.44 -17103 12105 -29208 -29208 -0.00041907 -0.00060956 -0.00045717 3.8314e+05 2024-05-08 05:15:40,166 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.149570 Performance: 65.597 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:15:47,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 108.42 -17490 11883 -29373 -29373 -0.00080005 -0.00022858 -0.00091434 3.8333e+05 2024-05-08 05:16:02,279 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.149778 Performance: 65.604 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:16:11,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 109.99 -17169 12055 -29223 -29223 -0.00034288 -0.00082862 -0.00088576 3.836e+05 2024-05-08 05:16:25,762 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.152288 Performance: 65.609 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:16:32,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 106.92 -17448 11719 -29166 -29166 -0.00038097 -0.00081909 -0.00044764 3.8384e+05 2024-05-08 05:16:49,519 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.150629 Performance: 65.613 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:16:58,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 109.9 -17122 12045 -29168 -29168 -0.0004286 -0.00089529 -0.00063813 3.841e+05 2024-05-08 05:17:13,647 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.148719 Performance: 65.617 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:17:22,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 110.41 -17390 12101 -29492 -29492 -0.00060956 -0.00041907 -0.00053336 3.8433e+05 2024-05-08 05:17:35,983 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.159124 Performance: 65.623 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 05:17:57,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 109.52 -17010 12003 -29013 -29013 -0.00034288 -0.00057146 -0.00087624 3.846e+05 2024-05-08 05:18:11,479 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.144624 Performance: 65.608 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:18:37,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 110.79 -17030 12143 -29173 -29173 -0.00045717 -0.00017144 -0.00083814 3.8482e+05 2024-05-08 05:18:52,973 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.150671 Performance: 65.583 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:19:02,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 110.2 -16682 12078 -28760 -28760 -0.00062861 -0.00049527 -0.00034288 3.8514e+05 2024-05-08 05:19:16,907 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.148756 Performance: 65.587 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:19:24,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 110.7 -16790 12132 -28923 -28923 -0.00011429 -0.00032383 -0.0003524 3.8539e+05 2024-05-08 05:19:41,364 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.134337 Performance: 65.590 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:19:53,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 111.32 -16890 12201 -29091 -29091 -0.00038097 -0.00048574 -0.00040002 3.8561e+05 2024-05-08 05:20:07,680 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.154011 Performance: 65.590 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:20:16,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 108.87 -17250 11932 -29183 -29183 -0.00083814 -0.00064766 -0.00045717 3.8586e+05 2024-05-08 05:20:31,457 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.153661 Performance: 65.594 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:20:40,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 109.79 -17324 12033 -29357 -29357 -0.00055241 -0.00030954 -0.00043812 3.8612e+05 2024-05-08 05:20:54,894 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.151439 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:21:03,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 111.1 -16948 12177 -29125 -29125 -0.00062861 -0.00057146 -0.00057146 3.8638e+05 2024-05-08 05:21:18,001 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.147172 Performance: 65.605 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:21:24,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 110.64 -17155 12126 -29282 -29282 -0.00058575 -0.00060956 -0.00063813 3.8658e+05 2024-05-08 05:21:38,944 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.130959 Performance: 65.613 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:21:49,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 111.43 -16847 12213 -29060 -29060 -0.00080005 -0.00038097 -0.00020954 3.8685e+05 2024-05-08 05:22:04,147 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.131350 Performance: 65.615 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 05:22:31,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 109.74 -17189 12028 -29217 -29217 -0.00065718 -0.00067623 -0.00091434 3.8709e+05 2024-05-08 05:22:46,880 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.134421 Performance: 65.588 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:23:10,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 108.55 -17326 11897 -29223 -29223 -0.00043812 -0.00041907 -0.00064766 3.8737e+05 2024-05-08 05:23:25,349 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.157785 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:23:31,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 109.45 -17165 11996 -29161 -29161 -0.00051431 -0.00093339 -0.00041907 3.876e+05 2024-05-08 05:23:47,908 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.156573 Performance: 65.575 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:24:02,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 109.4 -16886 11990 -28876 -28876 -0.00061908 -0.00041907 -0.00034288 3.8788e+05 2024-05-08 05:24:17,207 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.158262 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:24:26,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 109.85 -17075 12040 -29115 -29115 -0.00040002 -0.00020954 -0.0004286 3.8808e+05 2024-05-08 05:24:40,319 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.156724 Performance: 65.575 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:24:50,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 108.02 -17227 11840 -29066 -29066 -0.00034288 -0.00055241 -0.00063813 3.8831e+05 2024-05-08 05:25:04,998 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.164192 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:25:14,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 110.15 -17247 12072 -29319 -29319 -0.00045717 -0.00071433 -0.00060956 3.8853e+05 2024-05-08 05:25:29,091 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.149976 Performance: 65.582 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:25:36,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 111.25 -17052 12193 -29245 -29245 -0.00045717 -0.00064766 -0.00065242 3.8881e+05 2024-05-08 05:25:54,119 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.143288 Performance: 65.584 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:26:04,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 108.91 -17278 11937 -29215 -29215 -0.00060956 -0.00054289 -0.00072385 3.8905e+05 2024-05-08 05:26:19,119 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.146853 Performance: 65.586 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:26:26,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 108.97 -17113 11943 -29056 -29056 -0.00041907 -0.00060003 -0.00049527 3.8935e+05 2024-05-08 05:26:40,766 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.141525 Performance: 65.594 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 05:27:02,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 112.01 -16655 12276 -28931 -28931 -0.00056194 -0.00020001 -0.00017144 3.896e+05 2024-05-08 05:27:17,800 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.149782 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:27:36,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 110.59 -17066 12121 -29187 -29187 -0.00043812 -0.00081909 -0.00053336 3.8985e+05 2024-05-08 05:27:58,021 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.155052 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:28:10,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 111.91 -16692 12266 -28958 -28958 -0.00049527 -0.0006667 -0.00057146 3.9016e+05 2024-05-08 05:28:25,829 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.159575 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:28:35,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 109.9 -16943 12045 -28989 -28989 -0.00041907 -0.00053336 -0.00036193 3.9039e+05 2024-05-08 05:28:51,156 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.162054 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:29:00,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 110.73 -16763 12136 -28899 -28899 -0.00047622 -0.00045717 -0.00041907 3.9069e+05 2024-05-08 05:29:16,092 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.167434 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:29:23,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 110.44 -16655 12104 -28759 -28759 -0.0003905 -0.00086672 -0.00053336 3.9091e+05 2024-05-08 05:29:37,623 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.168505 Performance: 65.563 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:29:43,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 110.75 -16982 12138 -29120 -29120 0.00015239 -0.00092386 -0.0007429 3.9111e+05 2024-05-08 05:30:00,413 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.149972 Performance: 65.569 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:30:11,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 109.34 -17117 11983 -29100 -29100 -0.00036193 -0.00034288 -0.00030478 3.9132e+05 2024-05-08 05:30:26,323 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.151799 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:30:36,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 108.33 -17219 11873 -29092 -29092 -0.00010953 -0.00028573 -3.8097e-05 3.9159e+05 2024-05-08 05:30:51,082 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.158456 Performance: 65.572 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:30:58,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 110.55 -16841 12116 -28958 -28958 -0.00043812 -0.00072385 -0.00030478 3.9189e+05 2024-05-08 05:31:13,195 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.132852 Performance: 65.579 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:31:35,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 109.29 -17122 11979 -29101 -29101 -0.00019049 -0.00076671 -5.7146e-05 3.9216e+05 2024-05-08 05:31:50,929 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.154685 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:32:15,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 108.03 -17302 11841 -29143 -29143 -0.00045717 -0.00043812 -0.00052384 3.9237e+05 2024-05-08 05:32:29,953 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.159281 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:32:39,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 110.91 -16818 12156 -28974 -28974 -0.00060956 -0.00057146 -0.00013334 3.9261e+05 2024-05-08 05:32:53,668 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.151631 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:33:01,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 110.11 -16958 12068 -29027 -29027 -0.00054289 -0.00040002 -0.00034764 3.9286e+05 2024-05-08 05:33:17,561 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.160946 Performance: 65.548 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:33:27,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 110.52 -16595 12113 -28709 -28709 -0.00032383 -0.00049527 -0.00019049 3.9311e+05 2024-05-08 05:33:42,650 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.148728 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:33:52,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 107.42 -17351 11773 -29124 -29124 -0.00055241 -0.00097148 -0.0007429 3.9337e+05 2024-05-08 05:34:07,294 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.145294 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:34:12,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 109.79 -16973 12033 -29006 -29006 -0.0007048 -0.00068575 -0.00048574 3.9361e+05 2024-05-08 05:34:29,952 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.149399 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:34:43,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 108.09 -16959 11846 -28806 -28806 -0.00055241 -0.00049527 -0.00026668 3.9388e+05 2024-05-08 05:34:57,408 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.145665 Performance: 65.557 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:35:07,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 110.96 -17155 12162 -29317 -29317 -0.00034288 -0.00052384 -0.00053336 3.9406e+05 2024-05-08 05:35:21,346 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.161463 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:35:27,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 110.13 -16673 12070 -28743 -28743 -0.00040002 -0.00071433 -0.00087624 3.9437e+05 2024-05-08 05:35:43,792 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.151475 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:35:53,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 107.39 -17335 11771 -29106 -29106 -0.00049527 -0.00099053 -0.0006667 3.9459e+05 2024-05-08 05:36:08,530 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.149861 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:36:16,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 109.24 -16875 11973 -28847 -28847 -0.00038097 -0.00053336 -0.00041907 3.9486e+05 2024-05-08 05:36:31,321 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.158191 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:36:38,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 110.99 -16877 12165 -29042 -29042 -0.00064766 -0.00043812 -0.00057146 3.9518e+05 2024-05-08 05:36:54,412 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.135364 Performance: 65.581 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:37:13,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 110.04 -17224 12061 -29285 -29285 -0.00051431 -0.00045717 -0.00045717 3.954e+05 2024-05-08 05:37:28,001 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.139318 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:37:38,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 110.74 -16892 12137 -29029 -29029 -0.00087624 -0.00051431 -0.00080005 3.9571e+05 2024-05-08 05:37:52,843 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.146251 Performance: 65.572 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:38:01,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 109.15 -17117 11963 -29080 -29080 -0.00038097 -0.00073337 -0.00068575 3.9593e+05 2024-05-08 05:38:16,593 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.143288 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:38:38,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 108.19 -17327 11857 -29184 -29184 -0.00043812 -0.00068575 -0.00022858 3.9619e+05 2024-05-08 05:38:53,832 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.152464 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:39:14,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 109.99 -16885 12055 -28940 -28940 -0.00022858 -0.0010001 -0.00083814 3.9645e+05 2024-05-08 05:39:29,103 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.130876 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:39:40,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 109.6 -16834 12012 -28846 -28846 -0.00049527 -0.0007429 -0.00041907 3.9671e+05 2024-05-08 05:39:54,831 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.143572 Performance: 65.545 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:40:04,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 109.33 -17243 11982 -29226 -29226 -0.00085005 -0.00032383 -0.000781 3.9689e+05 2024-05-08 05:40:19,080 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.148131 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:40:25,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 108.55 -17171 11897 -29068 -29068 -0.00064766 -0.0007048 -0.00015239 3.9715e+05 2024-05-08 05:40:41,274 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.156426 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:40:48,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 109.4 -17155 11990 -29145 -29145 -0.00052384 -0.00022858 -0.00068575 3.9743e+05 2024-05-08 05:41:02,640 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.155401 Performance: 65.563 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:41:15,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 110.39 -17207 12099 -29305 -29305 -0.00047622 -0.00059051 -0.00080005 3.9764e+05 2024-05-08 05:41:30,462 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.149292 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:41:44,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 110.77 -17122 12141 -29263 -29263 -0.00011429 -0.00028573 -0.00060956 3.979e+05 2024-05-08 05:41:59,437 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.148955 Performance: 65.557 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:42:11,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 109.7 -17010 12024 -29034 -29034 -0.00043812 -0.00062861 -0.00059051 3.9815e+05 2024-05-08 05:42:27,159 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.148058 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:42:35,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 109.25 -16856 11974 -28830 -28830 -0.00050479 -0.0007429 -0.0004286 3.9839e+05 2024-05-08 05:42:51,535 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.140400 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:43:17,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 109.54 -17176 12006 -29181 -29181 -0.00017144 -0.00030478 -0.00053336 3.9861e+05 2024-05-08 05:43:32,346 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.144851 Performance: 65.535 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:43:48,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 111.2 -16921 12187 -29108 -29108 -0.00049527 -0.00055241 -0.00051431 3.989e+05 2024-05-08 05:44:06,592 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.140949 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:44:14,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 109.75 -17034 12028 -29063 -29063 -1.9049e-05 -0.00060956 -0.00068575 3.992e+05 2024-05-08 05:44:29,321 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.139393 Performance: 65.528 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:44:38,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 107.68 -17386 11802 -29188 -29188 -0.00037145 -0.00050955 -0.00055241 3.9945e+05 2024-05-08 05:44:53,726 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.150356 Performance: 65.531 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:44:59,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 110.24 -16781 12083 -28863 -28863 0.00011429 -0.0003905 -0.00053336 3.9972e+05 2024-05-08 05:45:15,021 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.149219 Performance: 65.539 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:45:22,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 109.58 -17116 12011 -29127 -29127 -0.00062861 -0.00081909 -0.00034288 3.9997e+05 2024-05-08 05:45:37,069 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.155687 Performance: 65.546 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:45:44,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 108.63 -17197 11907 -29104 -29104 -0.00026668 -0.0003524 -0.00060003 4.0021e+05 2024-05-08 05:45:59,851 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.162399 Performance: 65.552 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:46:06,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 110.58 -17001 12119 -29120 -29120 -0.00068575 -0.00090481 -0.00038097 4.004e+05 2024-05-08 05:46:21,545 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.155887 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:46:32,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 109.42 -17274 11992 -29267 -29267 -0.00045717 -0.00034288 -0.00038097 4.0066e+05 2024-05-08 05:46:46,606 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.153356 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:46:58,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 108.91 -17270 11937 -29206 -29206 -0.00046669 -0.00064766 -3.8097e-05 4.0091e+05 2024-05-08 05:47:13,971 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.161661 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:47:35,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 109.52 -16954 12004 -28957 -28957 -0.00047622 -0.00067623 -0.00062384 4.0121e+05 2024-05-08 05:47:50,069 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.137416 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:48:16,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 108.36 -17469 11877 -29345 -29345 -0.00080005 -0.00072385 -7.6195e-05 4.0144e+05 2024-05-08 05:48:30,794 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.160227 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:48:39,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 111.32 -16952 12200 -29152 -29152 -0.00040002 -0.0006667 -0.00019049 4.0177e+05 2024-05-08 05:48:54,001 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.157002 Performance: 65.527 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:49:03,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 108.29 -17230 11869 -29099 -29099 -0.00055241 -0.00050479 -0.00055241 4.0202e+05 2024-05-08 05:49:18,002 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.144882 Performance: 65.530 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 05:49:25,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 111.91 -16774 12265 -29040 -29040 -0.00083814 -0.00060956 -0.00056194 4.0233e+05 2024-05-08 05:49:40,406 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.148694 Performance: 65.537 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:49:52,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 109.23 -17161 11972 -29134 -29134 -0.00056194 -0.00055241 -0.00053336 4.0254e+05 2024-05-08 05:50:07,184 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.138392 Performance: 65.536 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:50:13,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 110.07 -16954 12064 -29018 -29018 -0.0004286 -0.00024763 -0.00040955 4.0279e+05 2024-05-08 05:50:29,311 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.147085 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:50:35,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 109.98 -16937 12054 -28991 -28991 -0.00010477 -0.00015239 -0.00045717 4.0307e+05 2024-05-08 05:50:51,879 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.148622 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:50:59,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 110.06 -17031 12062 -29093 -29093 -0.00060956 -0.00065718 -0.00040002 4.0334e+05 2024-05-08 05:51:14,834 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.164406 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:51:21,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 111.29 -17017 12197 -29214 -29214 -0.00060956 -0.00049527 -0.00036193 4.0356e+05 2024-05-08 05:51:36,193 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.156730 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:51:42,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 110.21 -16979 12079 -29058 -29058 -0.00080005 -0.0006667 -0.00030478 4.0379e+05 2024-05-08 05:51:58,802 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:01.692251 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:52:15,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 109.1 -17182 11957 -29140 -29140 -0.00045717 -0.00054289 -0.00053336 4.0403e+05 2024-05-08 05:52:35,671 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.136674 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:52:56,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 111.23 -16873 12191 -29063 -29063 -0.00072385 -0.0006667 -0.00034288 4.043e+05 2024-05-08 05:53:10,735 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.143755 Performance: 65.538 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:53:20,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 108.55 -17315 11897 -29212 -29212 -0.00060956 -0.00076195 -0.00060956 4.0454e+05 2024-05-08 05:53:36,178 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.158517 Performance: 65.539 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:53:44,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 108.15 -17034 11853 -28887 -28887 -0.00079528 -0.00046669 -0.00049527 4.048e+05 2024-05-08 05:53:59,379 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.157476 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:54:06,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 108.07 -17561 11845 -29406 -29406 -0.00064766 -0.00049527 -0.00076195 4.0506e+05 2024-05-08 05:54:22,267 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.166012 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 05:54:29,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 111.2 -16797 12188 -28985 -28985 -0.00045717 -0.000781 -0.0009572 4.0536e+05 2024-05-08 05:54:44,250 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.153580 Performance: 65.556 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:54:53,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 109.69 -17017 12022 -29039 -29039 -0.00028573 -0.00053336 -0.00040002 4.0559e+05 2024-05-08 05:55:08,463 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.144299 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:55:15,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 111.48 -16975 12218 -29192 -29192 -0.00057146 -0.00048574 -0.00050955 4.0585e+05 2024-05-08 05:55:30,867 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.144473 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:55:39,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 108.1 -17382 11848 -29230 -29230 -0.00072385 -0.00053336 -0.00020954 4.0611e+05 2024-05-08 05:55:54,268 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.147744 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:56:00,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 110.54 -16863 12115 -28979 -28979 -0.00041907 -0.00064766 -0.00030478 4.0639e+05 2024-05-08 05:56:16,159 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.158750 Performance: 65.577 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:56:27,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 109.36 -17303 11986 -29288 -29288 -0.00049527 -0.0006667 -0.00060956 4.0664e+05 2024-05-08 05:56:42,732 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.146225 Performance: 65.577 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:57:03,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 109.95 -17112 12050 -29162 -29162 -0.0007048 -0.00045717 -0.00076195 4.0692e+05 2024-05-08 05:57:18,671 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.138124 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:57:33,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 109.04 -17073 11951 -29024 -29024 -0.00015239 -0.00049527 -0.00026668 4.0726e+05 2024-05-08 05:57:48,263 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.141630 Performance: 65.557 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:57:54,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 110.77 -16849 12140 -28989 -28989 -0.00091434 -0.00076195 -0.00019049 4.0749e+05 2024-05-08 05:58:10,501 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.159255 Performance: 65.563 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:58:28,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 111.12 -16701 12179 -28880 -28880 -0.00076195 -0.00047622 -0.00020954 4.0776e+05 2024-05-08 05:58:43,378 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.157049 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:58:50,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 109.7 -16822 12023 -28845 -28845 -0.00076195 -0.00060956 -0.00024763 4.0802e+05 2024-05-08 05:59:05,487 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.156901 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:59:13,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 108.45 -17350 11886 -29236 -29236 -0.00060956 -0.00068575 -0.00045717 4.0824e+05 2024-05-08 05:59:27,003 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.154016 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 05:59:33,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 111.44 -17099 12214 -29313 -29313 -0.00083814 -0.00049527 -0.00034288 4.0851e+05 2024-05-08 05:59:48,525 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.134249 Performance: 65.575 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 05:59:53,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 111.2 -17140 12188 -29328 -29328 -0.00040955 -0.00041907 -0.00020001 4.0876e+05 2024-05-08 06:00:10,324 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.153560 Performance: 65.582 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 06:00:18,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 110.16 -17166 12073 -29240 -29240 -0.00020954 -0.00036193 -0.00041907 4.0905e+05 2024-05-08 06:00:33,756 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.141045 Performance: 65.587 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 06:00:42,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 109.74 -17140 12028 -29168 -29168 -0.00034288 -0.00045717 -0.0007048 4.0928e+05 2024-05-08 06:00:57,867 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.137152 Performance: 65.590 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 06:01:25,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 109.2 -17173 11968 -29141 -29141 -0.00095243 -0.00062861 -0.00043812 4.0958e+05 2024-05-08 06:01:39,581 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.140428 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:02:03,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 111.63 -16889 12234 -29123 -29123 -0.00053336 -0.0003905 -0.00047622 4.0988e+05 2024-05-08 06:02:18,581 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.148057 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:02:47,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 110.13 -17052 12071 -29122 -29122 -0.00057146 -0.00045717 -0.00045717 4.1005e+05 2024-05-08 06:03:03,058 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.150577 Performance: 65.519 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:03:10,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 108.83 -17042 11927 -28969 -28969 -0.00026668 -0.00034288 -0.000781 4.1033e+05 2024-05-08 06:03:26,768 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.149873 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:03:35,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 111.21 -16979 12189 -29168 -29168 -0.00037145 -0.00064766 -7.6195e-05 4.1059e+05 2024-05-08 06:03:50,742 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.160178 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:04:01,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 111.3 -16865 12199 -29064 -29064 -0.00041431 -0.00085719 0 4.1083e+05 2024-05-08 06:04:17,212 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.154040 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:04:30,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 109.78 -17338 12032 -29369 -29369 -0.00072385 -0.0006667 -0.00038097 4.1101e+05 2024-05-08 06:04:46,456 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.141301 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:04:53,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 107.84 -17270 11819 -29090 -29090 -0.00065718 -0.00024763 -0.00057146 4.1128e+05 2024-05-08 06:05:12,549 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.146988 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:05:23,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 110.46 -17039 12106 -29145 -29145 -0.00071433 -0.00043812 -0.00063813 4.1157e+05 2024-05-08 06:05:38,090 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.156206 Performance: 65.524 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:05:56,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 110.9 -16818 12155 -28973 -28973 -0.00065718 -0.00057146 -0.00034288 4.1185e+05 2024-05-08 06:06:20,646 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.140421 Performance: 65.499 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:06:40,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 109.99 -16920 12055 -28975 -28975 -0.00028573 -0.00060003 -0.00064766 4.1212e+05 2024-05-08 06:06:54,552 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.151432 Performance: 65.487 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:07:03,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 110.29 -16762 12088 -28850 -28850 -0.00043812 -0.00080005 -0.00036193 4.1237e+05 2024-05-08 06:07:19,311 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.159562 Performance: 65.490 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:07:26,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 110.76 -17156 12140 -29295 -29295 -0.00057146 -0.00051431 -0.00068575 4.1262e+05 2024-05-08 06:07:41,771 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.154671 Performance: 65.496 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:07:49,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 110.03 -16818 12059 -28877 -28877 -0.00047622 -0.00049527 -0.00075242 4.1288e+05 2024-05-08 06:08:04,470 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.160026 Performance: 65.501 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:08:10,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 109.5 -17423 12002 -29424 -29424 -0.00057146 -0.00022858 -0.00068575 4.1311e+05 2024-05-08 06:08:27,041 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.136304 Performance: 65.507 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:08:35,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 109.79 -17015 12034 -29048 -29048 -0.00068575 -0.00076195 -0.00045717 4.1343e+05 2024-05-08 06:08:50,928 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.136435 Performance: 65.511 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:08:59,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 110.81 -17028 12145 -29172 -29172 -0.00041907 -0.00064766 -0.00060956 4.1362e+05 2024-05-08 06:09:14,238 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.155458 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:09:19,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 111.31 -16927 12199 -29126 -29126 -0.00051431 -0.00015239 -0.00087624 4.1389e+05 2024-05-08 06:09:36,652 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.154362 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:09:44,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 111.71 -16911 12244 -29154 -29154 -0.00087624 -0.00060956 -0.00060956 4.1412e+05 2024-05-08 06:09:59,959 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.146996 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:10:21,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 111.57 -17009 12229 -29237 -29237 -0.00036193 -0.00036193 -0.00049527 4.1437e+05 2024-05-08 06:10:37,638 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.147894 Performance: 65.509 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:11:00,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 109.44 -17106 11995 -29102 -29102 -0.00022858 -0.00064766 -0.00019049 4.1466e+05 2024-05-08 06:11:17,115 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.165026 Performance: 65.489 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:11:26,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 109.81 -16804 12035 -28839 -28839 -0.00028573 -0.00034288 -0.00019049 4.1488e+05 2024-05-08 06:11:41,150 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.155824 Performance: 65.493 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:11:50,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 109.99 -17080 12055 -29135 -29135 -0.00032859 -0.00069528 -0.00051431 4.1516e+05 2024-05-08 06:12:04,955 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.144729 Performance: 65.497 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:12:15,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 109.96 -17130 12052 -29182 -29182 -0.00055241 -0.00057146 -0.00036193 4.1536e+05 2024-05-08 06:12:33,356 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.136572 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:12:42,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 109.44 -17185 11994 -29180 -29180 -9.5243e-06 -0.00064766 -0.00049527 4.1564e+05 2024-05-08 06:12:57,097 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.149400 Performance: 65.498 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:13:07,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 110.65 -16955 12127 -29083 -29083 -0.00053336 -0.00022858 -0.00051431 4.1593e+05 2024-05-08 06:13:22,153 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.161151 Performance: 65.500 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:13:29,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 109.79 -17320 12033 -29352 -29352 -0.00049527 -0.00079052 -0.00072385 4.1613e+05 2024-05-08 06:13:43,600 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.148529 Performance: 65.507 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:13:57,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 110.19 -17072 12077 -29148 -29148 -0.00034288 -0.00059051 -0.00047622 4.1637e+05 2024-05-08 06:14:11,892 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.146714 Performance: 65.504 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:14:21,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 109.53 -17039 12005 -29044 -29044 -0.00068575 -0.00036669 -0.00057146 4.1664e+05 2024-05-08 06:14:36,243 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.134868 Performance: 65.507 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:14:58,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 110.72 -17078 12136 -29214 -29214 -0.00030478 -0.00026668 -0.00091434 4.169e+05 2024-05-08 06:15:12,784 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.143891 Performance: 65.492 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:15:36,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 110.97 -17125 12163 -29288 -29288 -0.00030478 -0.0004286 -0.00038097 4.1717e+05 2024-05-08 06:15:51,568 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.153588 Performance: 65.473 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:15:58,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 110.39 -17162 12099 -29261 -29261 -0.00034288 -0.00051431 -0.00068575 4.174e+05 2024-05-08 06:16:14,499 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.156815 Performance: 65.478 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:16:24,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 110.08 -17087 12065 -29152 -29152 -0.0004286 -0.00024763 -0.00076195 4.1766e+05 2024-05-08 06:16:39,321 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.157744 Performance: 65.481 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:16:45,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 108.5 -17465 11891 -29356 -29356 -0.00079052 -0.00043812 -0.00022858 4.179e+05 2024-05-08 06:17:01,544 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.165957 Performance: 65.487 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:17:08,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 110.46 -17025 12107 -29132 -29132 -0.00030478 -0.00060956 -0.00024763 4.1818e+05 2024-05-08 06:17:23,211 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.150208 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:17:31,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 109.52 -17157 12003 -29160 -29160 -0.00060956 -0.00040955 -0.00046669 4.1843e+05 2024-05-08 06:17:46,916 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.153222 Performance: 65.498 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:18:03,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 109.87 -17252 12042 -29294 -29294 -0.0007048 -0.00053336 -0.00080005 4.1868e+05 2024-05-08 06:18:17,152 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.139012 Performance: 65.492 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:18:24,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 109.83 -16963 12038 -29001 -29001 -0.00037145 -0.00034288 -0.00045717 4.1902e+05 2024-05-08 06:18:39,857 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.150955 Performance: 65.498 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:18:46,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 109.26 -17132 11975 -29106 -29106 -0.0006667 -0.00050479 -0.00047622 4.1925e+05 2024-05-08 06:19:02,199 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.144077 Performance: 65.504 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:19:10,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 110.9 -16886 12155 -29041 -29041 -0.00026668 -0.0007048 -0.00041907 4.1952e+05 2024-05-08 06:19:24,895 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.149981 Performance: 65.510 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:19:45,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 107.63 -17421 11796 -29217 -29217 -0.00053336 -0.00022858 -0.00043812 4.1977e+05 2024-05-08 06:20:00,495 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.154475 Performance: 65.496 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:20:17,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 110.39 -17192 12098 -29290 -29290 -0.00034288 -0.00075242 -0.00043812 4.2002e+05 2024-05-08 06:20:36,127 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.142879 Performance: 65.482 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:20:45,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 109.97 -17210 12053 -29262 -29262 -0.00057146 -0.00057146 -0.00054289 4.203e+05 2024-05-08 06:21:01,004 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.142806 Performance: 65.484 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:21:09,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 109.91 -17084 12046 -29130 -29130 -0.00032383 -0.00076195 -0.00036193 4.2056e+05 2024-05-08 06:21:24,635 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.153225 Performance: 65.488 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:21:44,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 109.75 -17203 12028 -29231 -29231 -0.00053813 -0.00047622 -0.00041907 4.2088e+05 2024-05-08 06:21:59,639 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.157121 Performance: 65.475 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:22:07,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 108.79 -17017 11923 -28940 -28940 -0.00075242 -0.00038097 -0.00068575 4.2111e+05 2024-05-08 06:22:23,336 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.147430 Performance: 65.479 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:22:29,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 110.04 -17063 12061 -29124 -29124 -0.00051431 -0.00079528 -0.00015239 4.2138e+05 2024-05-08 06:22:47,784 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.147744 Performance: 65.482 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:22:56,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 110.7 -16948 12133 -29081 -29081 -0.00049527 -0.00083814 -0.00032383 4.2166e+05 2024-05-08 06:23:13,533 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.142824 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:23:24,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 110.06 -17113 12063 -29176 -29176 -0.00049527 -0.00051431 -0.00091434 4.2193e+05 2024-05-08 06:23:39,547 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.142430 Performance: 65.484 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:24:07,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 109.85 -16981 12040 -29021 -29021 -0.00062384 -0.00076195 -0.00030478 4.2219e+05 2024-05-08 06:24:23,482 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.155887 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:24:42,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 110.16 -17062 12073 -29135 -29135 -8.5719e-05 -0.0006667 -0.00040955 4.2243e+05 2024-05-08 06:24:59,442 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.165955 Performance: 65.443 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 06:25:05,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 107.55 -17554 11787 -29341 -29341 -0.00059051 -0.00045717 -0.00026668 4.2264e+05 2024-05-08 06:25:22,847 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.147640 Performance: 65.447 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 06:25:28,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 109.68 -17069 12021 -29089 -29089 -0.00038097 -0.00063813 -0.00045717 4.2292e+05 2024-05-08 06:25:43,016 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.132713 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:25:53,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 109.64 -16697 12016 -28713 -28713 -0.00040002 -0.00061908 -0.00087624 4.232e+05 2024-05-08 06:26:10,779 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.143070 Performance: 65.455 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:26:17,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 109.03 -17117 11950 -29067 -29067 -0.00047622 -0.00057146 -0.00038097 4.2347e+05 2024-05-08 06:26:32,354 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.148765 Performance: 65.462 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:26:39,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 109.94 -17062 12050 -29112 -29112 -0.00068575 -7.6195e-05 -0.00038097 4.2365e+05 2024-05-08 06:26:55,017 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.158745 Performance: 65.468 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:27:01,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 108.76 -17062 11920 -28982 -28982 -0.00083814 -0.00011429 -0.00045717 4.2392e+05 2024-05-08 06:27:17,177 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.161021 Performance: 65.474 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:27:23,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 111.75 -16788 12248 -29036 -29036 -0.00051431 -0.00068575 -0.00057146 4.242e+05 2024-05-08 06:27:37,569 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.152948 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:27:52,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 108.48 -17179 11889 -29068 -29068 -0.0005286 -0.00078576 -0.00060956 4.244e+05 2024-05-08 06:28:07,818 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.159570 Performance: 65.477 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:28:19,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 110.68 -16868 12130 -28998 -28998 -0.00076195 -0.00045717 -0.00045717 4.2468e+05 2024-05-08 06:28:33,762 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.153050 Performance: 65.478 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:28:54,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 110.11 -16996 12068 -29064 -29064 -0.00049527 -0.00091434 -0.00038097 4.2493e+05 2024-05-08 06:29:16,260 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.136525 Performance: 65.454 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:29:33,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 110.48 -17011 12108 -29120 -29120 -0.00043812 -0.00034288 -0.00054289 4.2516e+05 2024-05-08 06:29:49,429 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.148436 Performance: 65.444 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 06:29:57,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 109.85 -16722 12040 -28762 -28762 -0.000781 -0.00045717 -0.00083814 4.2541e+05 2024-05-08 06:30:11,612 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.147942 Performance: 65.450 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:30:17,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 111.72 -16991 12245 -29236 -29236 -0.00049527 0.00049527 -0.000781 4.2567e+05 2024-05-08 06:30:32,439 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.152756 Performance: 65.458 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:30:37,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 110.8 -16711 12144 -28855 -28855 -0.00032383 -0.00053336 -0.00049527 4.2593e+05 2024-05-08 06:30:52,974 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.146147 Performance: 65.467 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:31:02,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 111.39 -16661 12208 -28870 -28870 -0.00072385 -0.00053336 -0.00060956 4.2619e+05 2024-05-08 06:31:17,289 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.148613 Performance: 65.470 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:31:23,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 109.76 -16960 12030 -28990 -28990 -0.0003524 -0.00080005 -0.00053336 4.2646e+05 2024-05-08 06:31:39,281 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.155054 Performance: 65.477 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:31:46,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 111.56 -16854 12227 -29082 -29082 -0.00068575 -0.000781 -0.00080005 4.2665e+05 2024-05-08 06:32:00,564 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.146944 Performance: 65.484 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:32:08,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 110.23 -16838 12082 -28920 -28920 -0.00041907 -0.00089529 -0.00060956 4.2694e+05 2024-05-08 06:32:24,447 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.133743 Performance: 65.488 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:32:31,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 110.75 -16986 12138 -29123 -29123 -0.00045717 -0.00083814 -0.00038097 4.2716e+05 2024-05-08 06:32:46,584 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.145345 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:33:07,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 110.48 -17129 12109 -29237 -29237 -0.00055241 -0.00053336 -0.0006667 4.2741e+05 2024-05-08 06:33:23,239 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.152156 Performance: 65.479 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:33:45,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 109.75 -17000 12029 -29030 -29030 -0.00038097 -0.00063813 -0.00038097 4.2774e+05 2024-05-08 06:34:00,597 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.159569 Performance: 65.463 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 06:34:06,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 109.92 -17099 12047 -29146 -29146 -0.00059051 -0.00036193 -0.00091434 4.28e+05 2024-05-08 06:34:21,889 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.147617 Performance: 65.470 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:34:29,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 109.92 -17056 12047 -29103 -29103 -0.00038097 -0.00053336 -0.00045717 4.2828e+05 2024-05-08 06:34:44,981 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.139519 Performance: 65.475 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:34:51,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 109.15 -17236 11963 -29200 -29200 -0.00026668 -0.00017144 -0.00091434 4.2846e+05 2024-05-08 06:35:06,259 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.150391 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:35:15,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 110.53 -17228 12114 -29341 -29341 -0.00059051 -0.00041907 -0.00028573 4.287e+05 2024-05-08 06:35:32,048 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.148101 Performance: 65.484 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:35:38,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 109.48 -17039 12000 -29039 -29039 -0.00057146 -0.00053336 -0.00043812 4.2899e+05 2024-05-08 06:35:54,278 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.147848 Performance: 65.490 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:35:59,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 109.02 -17403 11949 -29352 -29352 -0.00038097 -0.0007429 -0.00064766 4.2923e+05 2024-05-08 06:36:16,953 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.143851 Performance: 65.495 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:36:23,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 111.49 -16525 12219 -28745 -28745 -0.0004905 7.6195e-05 -0.00041907 4.2958e+05 2024-05-08 06:36:39,201 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.147463 Performance: 65.501 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:36:45,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 109.73 -16760 12026 -28786 -28786 -0.00060956 -0.00057146 -0.0004286 4.2983e+05 2024-05-08 06:37:01,242 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.156582 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:37:06,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 111.06 -17178 12173 -29351 -29351 -0.00048098 -0.00053336 -0.00038097 4.3004e+05 2024-05-08 06:37:22,846 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.143957 Performance: 65.515 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:37:54,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 110.64 -16983 12126 -29108 -29108 -0.00047622 -0.00045717 -0.0006667 4.3028e+05 2024-05-08 06:38:10,584 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.150675 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:38:29,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 109.07 -17394 11954 -29349 -29349 -0.00053336 -0.00045717 -0.00045717 4.3058e+05 2024-05-08 06:38:44,112 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.143660 Performance: 65.473 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:38:50,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 110.2 -16826 12078 -28905 -28905 0 -0.00068575 -0.00057146 4.3086e+05 2024-05-08 06:39:06,670 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.143217 Performance: 65.478 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 06:39:14,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 110.97 -16868 12162 -29030 -29030 -0.00072385 -0.00047622 -3.8097e-05 4.3114e+05 2024-05-08 06:39:29,418 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.146717 Performance: 65.484 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 06:39:36,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 109.62 -17130 12015 -29145 -29145 -0.00057146 -0.00064766 -0.00022858 4.3135e+05 2024-05-08 06:39:52,105 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.170041 Performance: 65.489 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:40:00,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 110.99 -16936 12165 -29100 -29100 -0.00056194 -0.00083814 -0.00049527 4.3157e+05 2024-05-08 06:40:14,985 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.156623 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:40:20,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 110.41 -17129 12101 -29229 -29229 -0.00012382 -0.00057146 -0.00020954 4.318e+05 2024-05-08 06:40:36,083 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.160909 Performance: 65.502 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:40:42,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 111.1 -16986 12177 -29162 -29162 -0.00083814 -0.00034288 -0.00041907 4.3204e+05 2024-05-08 06:40:57,763 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.145000 Performance: 65.509 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:41:03,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 108.99 -17468 11945 -29413 -29413 -0.00045717 -0.00062861 -0.00076195 4.3225e+05 2024-05-08 06:41:19,444 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.152948 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:41:25,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 110.19 -17026 12077 -29103 -29103 -0.00053336 -0.00060956 -0.00030478 4.3253e+05 2024-05-08 06:41:40,740 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.166148 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:41:45,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 109.88 -17017 12042 -29059 -29059 -0.0007048 -0.00076195 -0.00049527 4.3279e+05 2024-05-08 06:42:01,601 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.157531 Performance: 65.531 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:42:22,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 109.87 -17447 12041 -29489 -29489 -0.00068575 -0.00045717 -0.00091434 4.3302e+05 2024-05-08 06:42:39,125 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.164650 Performance: 65.515 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:43:00,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 109.55 -16967 12007 -28973 -28973 -0.00041907 -0.00038097 -0.00056194 4.3329e+05 2024-05-08 06:43:16,363 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.147581 Performance: 65.499 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 06:43:25,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 109.76 -17149 12030 -29180 -29180 -0.00051431 -0.00060956 -0.00062861 4.3352e+05 2024-05-08 06:43:40,180 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.140765 Performance: 65.503 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:43:44,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 109.42 -17242 11992 -29234 -29234 -0.00068575 -0.00062861 -0.00053336 4.3377e+05 2024-05-08 06:44:02,291 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.140120 Performance: 65.509 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:44:08,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 108.82 -17488 11926 -29414 -29414 -0.00071909 -0.00060956 -0.00026668 4.3402e+05 2024-05-08 06:44:24,148 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.155701 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 06:44:33,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 110.2 -16961 12078 -29039 -29039 -0.00057146 -0.00083814 -0.00057146 4.3432e+05 2024-05-08 06:44:48,416 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.153984 Performance: 65.519 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:44:54,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 110.86 -17144 12150 -29294 -29294 -0.00060956 -0.00053336 -0.00041907 4.3451e+05 2024-05-08 06:45:09,700 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.163678 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:45:15,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 109.19 -17329 11968 -29297 -29297 -0.00061908 -0.00073337 -0.00043812 4.3477e+05 2024-05-08 06:45:30,518 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.159133 Performance: 65.534 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:45:35,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 109.11 -17358 11959 -29317 -29317 -0.00083814 -0.00072385 -0.000781 4.3502e+05 2024-05-08 06:45:51,444 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.158512 Performance: 65.542 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:45:56,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 108.92 -17394 11937 -29331 -29331 -0.00041907 -0.00068575 -0.00045717 4.3526e+05 2024-05-08 06:46:12,394 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.142607 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:46:20,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 109.92 -16874 12047 -28921 -28921 -0.00026668 -0.00093339 -7.6195e-05 4.3555e+05 2024-05-08 06:46:35,599 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.154324 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:47:02,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 108.48 -17255 11890 -29145 -29145 -0.00041907 -0.00060956 -0.00041907 4.3581e+05 2024-05-08 06:47:17,581 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.137639 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:47:36,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 110.4 -16982 12100 -29082 -29082 -0.00053336 -0.00045717 -0.00015239 4.3604e+05 2024-05-08 06:47:51,738 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.159846 Performance: 65.521 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:48:00,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 110.46 -16917 12107 -29024 -29024 -0.00057146 -0.00085719 -0.00049527 4.3628e+05 2024-05-08 06:48:15,992 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.176730 Performance: 65.524 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:48:23,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 110.38 -17267 12098 -29365 -29365 -0.00049527 -0.00063337 0 4.3653e+05 2024-05-08 06:48:40,199 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.140553 Performance: 65.527 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:48:48,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 110.85 -16841 12150 -28990 -28990 -0.00068575 -0.00049527 -0.00038097 4.3681e+05 2024-05-08 06:49:05,529 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.145809 Performance: 65.529 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:49:14,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 111.57 -16883 12228 -29111 -29111 0 -0.00057146 -0.00076195 4.371e+05 2024-05-08 06:49:30,438 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.144328 Performance: 65.531 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:49:38,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 111.11 -16876 12177 -29054 -29054 -0.00053336 -0.00056194 -0.0007048 4.3731e+05 2024-05-08 06:49:54,054 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.156753 Performance: 65.535 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:49:58,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 111.18 -16968 12185 -29154 -29154 -0.00088576 -0.00080005 -0.00079528 4.3757e+05 2024-05-08 06:50:15,771 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.146241 Performance: 65.541 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:50:22,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 109.17 -17243 11965 -29208 -29208 -0.00045717 -0.00045717 -0.00038097 4.3782e+05 2024-05-08 06:50:37,946 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.145656 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:50:43,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 109.27 -17281 11976 -29256 -29256 -0.00050479 -0.00072385 -0.00059051 4.3803e+05 2024-05-08 06:50:59,747 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.148659 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:51:17,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 110.75 -16909 12139 -29048 -29048 -0.00056194 -0.00068575 -0.00038097 4.3833e+05 2024-05-08 06:51:33,961 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.158443 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:51:55,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 110.43 -16920 12103 -29023 -29023 -0.00049527 -0.00045717 -0.00043812 4.3857e+05 2024-05-08 06:52:12,174 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.150376 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:52:19,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 111.27 -16834 12195 -29029 -29029 -0.00064766 -0.00049527 -0.00040955 4.3882e+05 2024-05-08 06:52:34,247 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.169172 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 06:52:43,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 108.46 -17223 11887 -29110 -29110 -0.00028097 -0.00051431 -7.6195e-05 4.3911e+05 2024-05-08 06:52:58,285 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.155676 Performance: 65.535 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:53:05,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 109.14 -17365 11962 -29327 -29327 -0.0003524 -0.00032383 -0.00030478 4.3927e+05 2024-05-08 06:53:20,976 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.153679 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:53:26,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 110.31 -17207 12090 -29297 -29297 -0.00080957 -0.00037145 -3.8097e-05 4.3955e+05 2024-05-08 06:53:40,970 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.133817 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:53:55,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 110.33 -17241 12092 -29334 -29334 -0.00040955 -0.00022858 -0.00080005 4.3982e+05 2024-05-08 06:54:11,779 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.149596 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:54:18,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 112.22 -17278 12299 -29577 -29577 -0.0005667 -0.00067623 -0.00053336 4.4004e+05 2024-05-08 06:54:34,322 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.150581 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:54:39,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 108.8 -17148 11924 -29072 -29072 -0.00076195 -0.00087624 -0.00086195 4.404e+05 2024-05-08 06:54:57,469 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.155954 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:55:03,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 109.38 -17279 11989 -29267 -29267 -0.00072385 -0.00062861 -0.00057146 4.4062e+05 2024-05-08 06:55:19,263 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.167644 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:55:24,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 110.74 -16995 12137 -29133 -29133 -0.00083814 -0.00034288 -0.00038097 4.4091e+05 2024-05-08 06:55:39,396 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.149021 Performance: 65.569 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:55:57,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 109.29 -17052 11978 -29030 -29030 -0.00058099 -0.00080957 -0.00034288 4.4117e+05 2024-05-08 06:56:13,505 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.155553 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:56:33,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 109.05 -17168 11952 -29119 -29119 -0.00045717 -0.00026668 -0.00059051 4.4143e+05 2024-05-08 06:56:48,206 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.158548 Performance: 65.546 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:56:55,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 109.73 -16992 12026 -29018 -29018 -0.00083814 -0.00045717 -0.00076195 4.4167e+05 2024-05-08 06:57:10,641 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.148507 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 06:57:16,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 108.93 -17035 11939 -28974 -28974 -0.00057146 -0.00060956 -0.00036193 4.4192e+05 2024-05-08 06:57:32,688 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.160537 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:57:37,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 110.59 -17282 12121 -29403 -29403 -0.00049527 -0.00044764 -0.00059051 4.4212e+05 2024-05-08 06:57:55,644 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.159962 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:58:03,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 109.28 -17282 11977 -29259 -29259 -0.00058575 -0.00080957 -0.00068575 4.4241e+05 2024-05-08 06:58:19,532 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.156391 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:58:35,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 110.05 -17223 12062 -29285 -29285 -0.0007429 -0.0007429 -0.00021906 4.4268e+05 2024-05-08 06:58:50,622 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.159732 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:58:59,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 109.94 -17212 12050 -29261 -29261 -0.00050479 -0.00072385 -0.00057146 4.429e+05 2024-05-08 06:59:14,511 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.152509 Performance: 65.563 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 06:59:26,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 109.52 -17257 12003 -29260 -29260 -0.00045717 -0.00034288 -0.00079052 4.4316e+05 2024-05-08 06:59:40,370 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.140380 Performance: 65.563 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:00:11,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 110.36 -16751 12096 -28847 -28847 -0.00073337 -0.00091434 -0.00075242 4.4344e+05 2024-05-08 07:00:28,251 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.147334 Performance: 65.533 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:00:51,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 108.65 -17313 11908 -29221 -29221 -0.00015239 -0.00047622 -0.00060956 4.4367e+05 2024-05-08 07:01:11,911 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.152617 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:01:22,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 110.63 -16968 12125 -29093 -29093 -0.00022858 -0.00038097 -0.00051431 4.4391e+05 2024-05-08 07:01:38,062 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.150896 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:01:45,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 109.38 -17231 11988 -29219 -29219 -0.00053336 -0.00033811 -0.00060956 4.4412e+05 2024-05-08 07:02:00,585 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.154382 Performance: 65.514 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:02:10,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 110.38 -16865 12098 -28964 -28964 -0.00047622 -0.00030478 -0.00040002 4.4441e+05 2024-05-08 07:02:26,276 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.144337 Performance: 65.515 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:02:34,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 110.41 -17374 12101 -29475 -29475 -0.00051431 -0.00083814 -0.00038097 4.4463e+05 2024-05-08 07:02:50,732 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.144564 Performance: 65.517 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:02:57,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 108.82 -17309 11927 -29236 -29236 -0.00063813 -0.00072385 -0.00038097 4.4491e+05 2024-05-08 07:03:13,523 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.153716 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:03:21,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 109.43 -17440 11994 -29434 -29434 -0.00049527 -0.00030478 -0.00029049 4.4511e+05 2024-05-08 07:03:37,163 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.160479 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:03:50,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 109.51 -17382 12003 -29385 -29385 -0.00022858 -0.00051431 -0.00089529 4.4541e+05 2024-05-08 07:04:05,135 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.150967 Performance: 65.524 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:04:17,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 108.61 -17480 11904 -29384 -29384 -0.00058099 -0.00026668 -0.00051431 4.4567e+05 2024-05-08 07:04:34,387 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.150724 Performance: 65.520 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:04:46,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 111.9 -17108 12264 -29372 -29372 -0.00064766 -0.00068575 -0.00060956 4.4592e+05 2024-05-08 07:05:03,581 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.160882 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:05:35,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 108.85 -17343 11930 -29273 -29273 -7.6195e-05 -0.00062861 -0.00027144 4.4616e+05 2024-05-08 07:05:50,926 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.165204 Performance: 65.486 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 07:05:54,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 110.89 -17347 12153 -29500 -29500 -0.00040002 -0.00057146 -0.0004286 4.4643e+05 2024-05-08 07:06:10,997 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.154822 Performance: 65.495 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 07:06:16,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 111.53 -16729 12224 -28952 -28952 -0.00026668 -0.00043812 -0.00048574 4.4671e+05 2024-05-08 07:06:32,623 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.152429 Performance: 65.502 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:06:39,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 109.51 -17238 12002 -29240 -29240 -0.00024763 -0.0007048 -0.00063813 4.4698e+05 2024-05-08 07:06:55,168 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.166911 Performance: 65.507 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:07:00,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 112.55 -16999 12336 -29336 -29336 -0.00055241 -0.00060956 -0.00072385 4.4718e+05 2024-05-08 07:07:17,647 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.155344 Performance: 65.513 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:07:23,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 111.55 -16931 12226 -29157 -29157 -0.00090243 -0.00054289 -0.00033335 4.4744e+05 2024-05-08 07:07:39,623 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.156570 Performance: 65.519 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:07:45,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 109.31 -17305 11980 -29285 -29285 -0.00073337 -0.00045717 -0.00038097 4.4765e+05 2024-05-08 07:08:01,823 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.161936 Performance: 65.525 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:08:07,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 110.48 -17154 12109 -29263 -29263 -0.00045717 -0.00064766 -0.00045717 4.4786e+05 2024-05-08 07:08:23,578 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.160957 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:08:28,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 110.58 -17079 12120 -29199 -29199 -0.00059051 -0.00081909 -0.00040002 4.4814e+05 2024-05-08 07:08:45,342 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.163390 Performance: 65.538 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:08:51,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 111.52 -16991 12223 -29213 -29213 -0.00058575 -0.00083814 -0.00041907 4.4839e+05 2024-05-08 07:09:07,427 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.152803 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:09:14,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 107.59 -17547 11792 -29340 -29340 -0.00032383 -0.00041907 -0.00049527 4.486e+05 2024-05-08 07:09:30,785 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.153321 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:09:37,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 108.86 -17172 11931 -29104 -29104 -0.00038097 -0.00038097 -0.00057146 4.4894e+05 2024-05-08 07:09:53,193 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.149270 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:10:00,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 110.93 -16892 12158 -29050 -29050 -0.00083814 -0.00060956 -0.00067623 4.4918e+05 2024-05-08 07:10:15,481 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.152489 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:10:22,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 110.72 -16681 12135 -28816 -28816 -0.00053336 -0.00038097 -0.00040002 4.4943e+05 2024-05-08 07:10:37,822 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.157172 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:10:44,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 111.19 -17124 12186 -29310 -29310 -0.0003905 -0.00095243 -0.00047622 4.4972e+05 2024-05-08 07:10:59,795 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.156003 Performance: 65.572 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:11:05,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 109.08 -17097 11956 -29053 -29053 -0.000781 -0.00047622 -0.0010382 4.4997e+05 2024-05-08 07:11:21,211 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.141069 Performance: 65.579 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:11:43,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 109.9 -17197 12045 -29243 -29243 -0.00040002 -0.00017144 -0.00047622 4.5024e+05 2024-05-08 07:11:59,200 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.151228 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:12:23,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 109.71 -16948 12025 -28973 -28973 -0.00022858 -0.00045717 -0.00091434 4.5053e+05 2024-05-08 07:12:39,563 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.150989 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:12:46,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 109.34 -17055 11984 -29039 -29039 -0.00057146 -0.00049527 -0.00060956 4.5079e+05 2024-05-08 07:13:01,984 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.142625 Performance: 65.548 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:13:08,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 110.1 -16801 12067 -28869 -28869 -0.00048574 -0.00043812 -0.0006667 4.511e+05 2024-05-08 07:13:24,482 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.150907 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:13:30,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 109.02 -17002 11949 -28950 -28950 -0.00049527 -0.00045717 -0.00034288 4.5132e+05 2024-05-08 07:13:46,252 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.155924 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:13:53,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 111.06 -16656 12172 -28828 -28828 -0.00026668 -0.00085719 -0.00071433 4.5154e+05 2024-05-08 07:14:08,643 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.157045 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:14:18,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 110.65 -16914 12128 -29042 -29042 -0.00061908 -0.00077147 -0.00053336 4.5177e+05 2024-05-08 07:14:33,682 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.145988 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:14:38,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 110.24 -16790 12082 -28872 -28872 -7.6195e-05 -0.00085719 -0.00033335 4.5205e+05 2024-05-08 07:14:54,318 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.169254 Performance: 65.575 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:14:59,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 109.22 -17128 11970 -29099 -29099 -0.00085719 -0.00040955 -0.00053336 4.5227e+05 2024-05-08 07:15:17,251 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.167119 Performance: 65.580 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:15:28,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 110.49 -17148 12110 -29258 -29258 -0.00026192 -0.00072385 -0.00068575 4.525e+05 2024-05-08 07:15:42,718 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.145619 Performance: 65.581 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:16:06,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 110.4 -16692 12100 -28792 -28792 -0.0005667 -0.00053336 -0.00045717 4.5281e+05 2024-05-08 07:16:22,659 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.150709 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:16:46,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 109.71 -17184 12024 -29208 -29208 -0.00091434 -0.00045717 -0.00060956 4.5298e+05 2024-05-08 07:17:02,267 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.164063 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:17:08,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 108.78 -17028 11922 -28950 -28950 -0.00092386 -0.00057146 -0.0003905 4.5321e+05 2024-05-08 07:17:25,091 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.164138 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:17:30,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 109.75 -17139 12029 -29168 -29168 -0.0007429 -0.00068575 -0.00041907 4.5349e+05 2024-05-08 07:17:45,020 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.157113 Performance: 65.558 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:17:49,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 111.43 -16906 12213 -29118 -29118 -0.00055241 -0.00030478 -0.00028573 4.5373e+05 2024-05-08 07:18:06,788 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.144759 Performance: 65.564 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:18:16,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 109.46 -17161 11997 -29159 -29159 -0.00041907 -0.00064766 -0.00049527 4.5401e+05 2024-05-08 07:18:31,947 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.138827 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:18:46,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 110.94 -16807 12159 -28966 -28966 -0.00047622 -0.00053336 -0.00072385 4.5423e+05 2024-05-08 07:19:01,768 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.138431 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:19:16,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 110.63 -16791 12126 -28917 -28917 -0.00034288 -0.000781 -0.00045717 4.5449e+05 2024-05-08 07:19:31,969 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.160326 Performance: 65.556 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:19:40,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 109.99 -16854 12055 -28909 -28909 -0.00030478 -0.00055241 -0.00083814 4.5471e+05 2024-05-08 07:19:55,060 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.160987 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:20:09,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 109.16 -17208 11964 -29172 -29172 -0.00040002 -0.0007429 -0.0003905 4.5495e+05 2024-05-08 07:20:25,081 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.153339 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:20:46,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 112.6 -16820 12342 -29162 -29162 -0.00018096 -0.00061908 -0.00057146 4.5521e+05 2024-05-08 07:21:01,471 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.167496 Performance: 65.541 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:21:35,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 110.5 -17326 12110 -29436 -29436 0.00026668 -0.00060956 -0.00019049 4.5542e+05 2024-05-08 07:21:51,519 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.159108 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:21:57,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 109.64 -17207 12017 -29224 -29224 -0.00053336 -0.00034288 -0.00087624 4.5569e+05 2024-05-08 07:22:12,598 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.162928 Performance: 65.516 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:22:18,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 109.29 -17357 11978 -29335 -29335 -0.000781 -0.00036193 -0.00068575 4.5595e+05 2024-05-08 07:22:33,611 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.171241 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:22:43,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 110.26 -16899 12085 -28984 -28984 -0.00038097 -0.00053336 -0.00041907 4.5622e+05 2024-05-08 07:22:58,095 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.160991 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:23:05,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 111.09 -17050 12176 -29226 -29226 -0.00087624 -0.00060003 -7.6195e-05 4.5647e+05 2024-05-08 07:23:20,288 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.156702 Performance: 65.531 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:23:27,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 111.27 -17215 12195 -29410 -29410 -0.00060956 -0.00049527 -0.00029525 4.5676e+05 2024-05-08 07:23:42,378 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.154118 Performance: 65.537 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:23:49,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 110.26 -17180 12085 -29265 -29265 -0.00049527 -0.00080005 -0.00056194 4.5703e+05 2024-05-08 07:24:05,130 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.168540 Performance: 65.542 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:24:10,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 109.9 -17099 12045 -29143 -29143 -0.00030478 -0.00026668 -0.0004286 4.5735e+05 2024-05-08 07:24:26,131 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.156475 Performance: 65.550 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:24:32,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 112.37 -16904 12316 -29220 -29220 -0.0007429 -0.00090481 -0.00097148 4.5753e+05 2024-05-08 07:24:47,876 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.153673 Performance: 65.556 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:24:54,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 110.07 -17092 12064 -29156 -29156 -0.00076195 -0.00044764 -0.00064766 4.5778e+05 2024-05-08 07:25:10,080 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.158969 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:25:29,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 109.63 -17176 12015 -29192 -29192 -0.00068575 -0.00061908 -0.00053336 4.5799e+05 2024-05-08 07:25:44,640 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.146641 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:26:12,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 109.83 -16799 12037 -28836 -28836 -0.00063813 -0.00043812 -0.00038097 4.583e+05 2024-05-08 07:26:28,130 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.154477 Performance: 65.527 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:26:35,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 108.68 -17099 11911 -29010 -29010 -0.00034288 -0.00057146 -0.00048574 4.585e+05 2024-05-08 07:26:50,380 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.164782 Performance: 65.533 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:26:56,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 110.94 -17118 12159 -29277 -29277 -0.00049527 -0.00081909 -0.00049527 4.5874e+05 2024-05-08 07:27:11,605 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.160668 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:27:18,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 109.17 -17321 11965 -29286 -29286 -0.00050479 -0.00036193 -0.00036193 4.5899e+05 2024-05-08 07:27:33,788 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.152076 Performance: 65.546 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:27:37,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 110.08 -17432 12065 -29497 -29497 -0.00053336 -0.00099053 -0.00026668 4.5922e+05 2024-05-08 07:27:55,042 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.151160 Performance: 65.553 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:28:01,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 111.07 -16793 12173 -28966 -28966 -0.00049527 -0.00086672 -0.00046193 4.5953e+05 2024-05-08 07:28:16,755 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.151269 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:28:23,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 109.91 -17179 12046 -29226 -29226 -0.0003524 -0.00028573 -0.00011429 4.5974e+05 2024-05-08 07:28:39,571 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.151780 Performance: 65.564 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:28:46,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 110.6 -17314 12121 -29436 -29436 -0.0007429 -9.5243e-05 -0.00053336 4.5995e+05 2024-05-08 07:29:03,608 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.157542 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:29:10,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 111.72 -16787 12245 -29032 -29032 -0.00049527 -0.00049527 -0.00053336 4.6027e+05 2024-05-08 07:29:25,835 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.163811 Performance: 65.573 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:29:32,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 110.6 -16987 12122 -29110 -29110 -0.00053336 -0.00053336 -0.0006667 4.6052e+05 2024-05-08 07:29:48,334 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.154574 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:29:56,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 111.55 -16851 12226 -29077 -29077 -0.00083814 -0.0006667 -0.00026668 4.6076e+05 2024-05-08 07:30:13,513 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.159040 Performance: 65.580 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:30:20,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 110.88 -17071 12153 -29224 -29224 -0.00045717 -0.00046669 -0.00053336 4.6102e+05 2024-05-08 07:30:35,912 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.192049 Performance: 65.585 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:30:42,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 109.54 -17241 12005 -29246 -29246 -0.00045717 -0.00040955 -0.00060956 4.613e+05 2024-05-08 07:30:58,314 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.148305 Performance: 65.591 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:31:05,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 110.24 -16950 12083 -29033 -29033 5.7146e-05 -0.00034288 -0.00083814 4.6153e+05 2024-05-08 07:31:20,627 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.133986 Performance: 65.596 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:31:35,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 108.92 -17007 11938 -28944 -28944 -0.00015239 -0.00028573 -0.00055241 4.6181e+05 2024-05-08 07:31:50,210 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.155078 Performance: 65.592 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:32:08,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 110.27 -17005 12086 -29090 -29090 -0.00051431 -0.00072385 -0.0007429 4.6205e+05 2024-05-08 07:32:23,930 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.154488 Performance: 65.582 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:32:40,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 110.18 -16785 12076 -28861 -28861 -0.00054289 -0.00043812 -0.0003905 4.6234e+05 2024-05-08 07:32:56,555 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.149634 Performance: 65.573 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:33:10,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 109.75 -17066 12029 -29095 -29095 -0.00072385 -0.00072385 -0.00049527 4.6254e+05 2024-05-08 07:33:24,596 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.130497 Performance: 65.571 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:33:35,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 111.53 -16861 12224 -29085 -29085 -0.00028573 -0.00022858 -0.00053336 4.6281e+05 2024-05-08 07:33:51,725 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.157098 Performance: 65.570 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:34:04,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 110.1 -16977 12068 -29045 -29045 -0.00036193 -0.00098101 -0.00080005 4.6304e+05 2024-05-08 07:34:20,333 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.160216 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:34:29,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 108.33 -17045 11873 -28918 -28918 -0.00069528 -0.00030478 -0.00023811 4.6328e+05 2024-05-08 07:34:45,650 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.153783 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:35:05,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 109.35 -16904 11985 -28890 -28890 -0.00040955 -0.00076195 -0.00036193 4.6349e+05 2024-05-08 07:35:21,101 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.141332 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:35:28,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 112.52 -16708 12332 -29040 -29040 -0.00062861 -0.00040002 -0.00076195 4.6374e+05 2024-05-08 07:35:44,422 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.146813 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:35:53,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 110.12 -17319 12070 -29388 -29388 1.9049e-05 -0.00048574 -0.00072385 4.6397e+05 2024-05-08 07:36:09,657 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.146913 Performance: 65.561 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:36:56,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 108.41 -17561 11882 -29443 -29443 -0.00043812 -0.00076195 -0.00060956 4.642e+05 2024-05-08 07:37:11,242 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.152141 Performance: 65.513 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:37:23,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 112.25 -16868 12302 -29171 -29171 -0.00057146 -0.00026668 -0.00072385 4.6449e+05 2024-05-08 07:37:43,172 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.144482 Performance: 65.505 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:37:52,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 109.19 -16915 11967 -28883 -28883 -0.00030478 -0.00057146 -4.7622e-05 4.6472e+05 2024-05-08 07:38:08,017 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.158951 Performance: 65.508 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:38:13,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 108.37 -17491 11877 -29369 -29369 -0.0003524 -0.00055717 -0.00038097 4.65e+05 2024-05-08 07:38:29,297 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.154578 Performance: 65.514 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 07:38:36,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 108.8 -17193 11925 -29118 -29118 -0.00046193 -0.00043812 -0.00026668 4.6526e+05 2024-05-08 07:38:51,213 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.146163 Performance: 65.521 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:38:58,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 108.7 -17511 11914 -29425 -29425 -0.00045717 -0.00081909 -0.00081909 4.6548e+05 2024-05-08 07:39:14,479 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.146048 Performance: 65.525 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:39:19,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 110.16 -17029 12074 -29102 -29102 -0.00051431 -0.00060956 -0.00080005 4.6574e+05 2024-05-08 07:39:35,314 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.153853 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 07:39:42,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 109.81 -17195 12036 -29231 -29231 -0.00092386 -0.00047622 -0.00038097 4.6599e+05 2024-05-08 07:39:57,883 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.131548 Performance: 65.537 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:40:05,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 110.26 -16815 12085 -28900 -28900 -0.00060956 -0.00045717 -0.0007048 4.6632e+05 2024-05-08 07:40:21,394 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.140441 Performance: 65.541 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:40:26,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 110.65 -16984 12128 -29111 -29111 -0.00057146 -0.00077147 -0.00083814 4.6657e+05 2024-05-08 07:40:42,792 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.135535 Performance: 65.548 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:40:54,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 109.24 -17020 11972 -28992 -28992 -0.00068575 -0.00043812 -0.00013334 4.6679e+05 2024-05-08 07:41:10,064 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.156349 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:41:25,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 110.39 -17110 12098 -29208 -29208 -0.00060956 -0.00057146 -0.00060956 4.6703e+05 2024-05-08 07:41:41,412 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.157866 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:41:54,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 110.77 -16777 12141 -28918 -28918 -0.00060956 -0.00026668 -0.00030478 4.6735e+05 2024-05-08 07:42:10,659 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.152116 Performance: 65.536 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:42:18,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 108.49 -17240 11890 -29130 -29130 -0.00057146 -0.00049527 -0.0002524 4.6756e+05 2024-05-08 07:42:33,865 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.152315 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:42:39,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 109.77 -16596 12031 -28627 -28627 -0.00041907 -0.00076195 -0.00087624 4.6791e+05 2024-05-08 07:42:55,201 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.147322 Performance: 65.547 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:43:09,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 109.67 -16924 12020 -28944 -28944 -0.00060956 -0.0003524 -0.00053336 4.6813e+05 2024-05-08 07:43:24,541 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.156073 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:43:30,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 109.68 -16992 12021 -29013 -29013 -0.00058099 -0.00060956 -0.00032383 4.6836e+05 2024-05-08 07:43:46,414 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.156851 Performance: 65.549 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 07:43:53,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 108.81 -17164 11926 -29090 -29090 -0.00077147 -0.00030478 -0.00053336 4.6863e+05 2024-05-08 07:44:09,053 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.154377 Performance: 65.554 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:44:14,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 110.04 -16911 12061 -28972 -28972 -0.00013334 -0.00049527 -0.00059051 4.6886e+05 2024-05-08 07:44:29,661 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.154403 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:44:34,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 110.69 -16826 12132 -28958 -28958 -0.00041907 -0.00057146 -0.00057146 4.6914e+05 2024-05-08 07:44:51,170 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.160913 Performance: 65.569 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:44:56,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 109.76 -16785 12030 -28815 -28815 -0.00030478 -0.00068575 -0.00068575 4.6943e+05 2024-05-08 07:45:12,114 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.160133 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:45:19,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 109.21 -17151 11970 -29121 -29121 -0.00072385 -0.00062861 -0.00049527 4.6963e+05 2024-05-08 07:45:33,781 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.150823 Performance: 65.582 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:45:54,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 109.39 -16994 11989 -28983 -28983 -0.00019049 -0.00024763 -0.00064766 4.6992e+05 2024-05-08 07:46:10,415 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.158177 Performance: 65.568 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:46:26,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 109.53 -17185 12004 -29189 -29189 -0.00055241 -0.00076671 -0.00041907 4.7012e+05 2024-05-08 07:46:42,877 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.153613 Performance: 65.560 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:46:48,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 110.55 -17114 12116 -29231 -29231 -0.00086672 -0.00068575 -0.00068575 4.7037e+05 2024-05-08 07:47:03,846 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.147808 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 07:47:09,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 110.31 -17107 12090 -29197 -29197 -0.00080957 -0.00045717 -0.00034288 4.7056e+05 2024-05-08 07:47:25,819 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.162309 Performance: 65.573 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:47:31,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 109.09 -17138 11956 -29094 -29094 -0.00080005 -0.00063813 -0.00026668 4.7082e+05 2024-05-08 07:47:47,780 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.155620 Performance: 65.579 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:47:53,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 110.15 -17023 12072 -29095 -29095 -0.00024525 -0.00051431 -0.00093339 4.7109e+05 2024-05-08 07:48:09,406 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.178048 Performance: 65.586 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 07:48:15,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 111.6 -16734 12231 -28965 -28965 -0.00041907 -0.00076671 -0.00072385 4.7136e+05 2024-05-08 07:48:30,605 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.168169 Performance: 65.593 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:48:37,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 109.79 -17159 12033 -29192 -29192 -0.00043812 -0.00081909 -0.00041907 4.7163e+05 2024-05-08 07:48:52,449 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.161292 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:49:04,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 109.5 -17079 12001 -29080 -29080 -0.00030002 -7.6195e-05 -0.00064766 4.7184e+05 2024-05-08 07:49:19,342 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.158166 Performance: 65.598 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:49:27,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 109.95 -17221 12050 -29271 -29271 -0.00045241 -0.00045717 -0.00021906 4.7205e+05 2024-05-08 07:49:42,277 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.159362 Performance: 65.603 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:49:47,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 110.62 -17013 12124 -29136 -29136 -0.00072385 -0.00087624 -0.0006667 4.7237e+05 2024-05-08 07:50:04,186 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.152730 Performance: 65.608 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 07:50:21,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 108.8 -17368 11924 -29292 -29292 -0.00040002 -0.00087624 -0.00064766 4.7254e+05 2024-05-08 07:50:37,643 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.159177 Performance: 65.599 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:50:56,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 109.17 -17118 11965 -29084 -29084 -0.0006667 -0.00062861 -0.00068575 4.7281e+05 2024-05-08 07:51:12,575 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.156373 Performance: 65.587 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:51:18,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 111.05 -16812 12172 -28984 -28984 -0.00060003 -0.00057146 -0.00060003 4.7307e+05 2024-05-08 07:51:35,175 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.162137 Performance: 65.592 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:51:40,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 110.6 -16897 12122 -29020 -29020 -0.00041907 -0.00055241 -0.0007429 4.7332e+05 2024-05-08 07:51:55,668 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.147558 Performance: 65.600 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:52:04,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 109.43 -17264 11994 -29257 -29257 -0.00064766 -0.00026668 -0.00060956 4.7353e+05 2024-05-08 07:52:20,435 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.158283 Performance: 65.602 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 07:52:26,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 110.48 -16991 12109 -29100 -29100 -0.00057146 -0.00064766 -0.00045717 4.7384e+05 2024-05-08 07:52:42,465 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.151205 Performance: 65.608 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 07:52:49,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 110.53 -17148 12114 -29263 -29263 -0.00045717 -0.00087624 -0.00076195 4.7403e+05 2024-05-08 07:53:04,415 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.160557 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 07:53:10,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 110.46 -17137 12106 -29243 -29243 -0.0006667 -0.00030478 -0.0004286 4.7429e+05 2024-05-08 07:53:25,447 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.148301 Performance: 65.621 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:53:32,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 110.86 -16939 12150 -29089 -29089 -0.00053336 -0.00041907 -0.0007048 4.7458e+05 2024-05-08 07:53:48,326 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.151454 Performance: 65.626 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:53:54,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 109.91 -17206 12046 -29253 -29253 -0.00017144 -0.00065718 -7.6195e-05 4.7476e+05 2024-05-08 07:54:09,754 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.151496 Performance: 65.632 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:54:15,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 110.59 -16997 12121 -29118 -29118 -0.00055241 -0.00032383 -0.00033335 4.7507e+05 2024-05-08 07:54:30,936 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.145390 Performance: 65.639 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 07:54:47,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 110.99 -16847 12165 -29012 -29012 -0.00019049 -0.00016191 -0.00084767 4.7533e+05 2024-05-08 07:55:02,526 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.151130 Performance: 65.632 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:55:27,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 109.41 -17195 11991 -29186 -29186 -0.00017144 -0.00064766 -0.00038097 4.7557e+05 2024-05-08 07:55:42,795 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.156742 Performance: 65.614 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 07:55:48,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 112.29 -16742 12307 -29049 -29049 -0.0007429 -0.00045717 -0.0006667 4.7585e+05 2024-05-08 07:56:02,835 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.153567 Performance: 65.622 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:56:06,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 109.17 -17463 11965 -29428 -29428 -0.00017144 -0.00049527 -0.00053336 4.761e+05 2024-05-08 07:56:24,280 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.160200 Performance: 65.628 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:56:29,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 109.18 -17014 11966 -28981 -28981 -0.00042383 -0.00072385 -0.00085243 4.7641e+05 2024-05-08 07:56:44,505 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.160677 Performance: 65.637 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 07:56:48,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 110.2 -16773 12078 -28851 -28851 -0.00045717 -0.00055241 -0.00075719 4.7666e+05 2024-05-08 07:57:05,790 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.142728 Performance: 65.643 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 07:57:12,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 109.05 -17107 11952 -29058 -29058 -0.00083814 -0.00059051 -0.00075242 4.769e+05 2024-05-08 07:57:27,804 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.146502 Performance: 65.649 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 07:57:31,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 111.79 -16950 12252 -29202 -29202 -0.00050003 -0.0007048 -0.00018096 4.7719e+05 2024-05-08 07:57:49,179 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.143437 Performance: 65.656 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 07:57:56,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 109.53 -17352 12005 -29357 -29357 -0.00013334 -0.00047622 -0.00011429 4.7743e+05 2024-05-08 07:58:11,838 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.141902 Performance: 65.661 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 07:58:17,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 109.45 -17046 11995 -29041 -29041 -0.0007048 -0.00036193 -0.00083814 4.7768e+05 2024-05-08 07:58:33,693 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.143873 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 07:58:38,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 109.64 -17037 12017 -29054 -29054 -0.00076195 -0.00049527 -0.00022858 4.7791e+05 2024-05-08 07:58:54,903 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.156578 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 07:59:02,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 109.67 -16912 12019 -28932 -28932 -0.00020954 -0.00013334 -0.00060956 4.782e+05 2024-05-08 07:59:17,906 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.138901 Performance: 65.678 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 07:59:35,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 109.67 -17210 12020 -29229 -29229 -0.00020954 -0.00057146 -0.00068575 4.7844e+05 2024-05-08 07:59:50,179 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.154940 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 08:00:06,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 110.52 -17005 12113 -29118 -29118 -0.00019049 -0.00038097 -0.0007429 4.7869e+05 2024-05-08 08:00:21,538 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.156156 Performance: 65.663 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 08:00:26,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 111.76 -17009 12249 -29259 -29259 -0.00049527 -0.00080957 -0.00055241 4.7896e+05 2024-05-08 08:00:42,503 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.145882 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 08:00:48,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 109.49 -17166 12000 -29166 -29166 -0.00076195 -0.00041907 -0.00076195 4.7922e+05 2024-05-08 08:01:04,413 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.164096 Performance: 65.676 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 08:01:12,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 110.26 -17289 12085 -29373 -29373 -0.00049527 -0.00057146 -0.000781 4.7948e+05 2024-05-08 08:01:28,103 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.156783 Performance: 65.680 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 08:01:33,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 109.82 -17425 12036 -29461 -29461 -1.9049e-05 -0.00040002 -0.0006667 4.7973e+05 2024-05-08 08:01:49,885 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.154010 Performance: 65.686 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 08:01:55,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 110.82 -16897 12146 -29043 -29043 -0.00059051 -0.00049527 -0.00051908 4.8005e+05 2024-05-08 08:02:11,547 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.152597 Performance: 65.692 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:02:21,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 111.54 -17092 12224 -29316 -29316 -0.0007429 -0.0007048 -0.00062861 4.8025e+05 2024-05-08 08:02:36,681 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.152182 Performance: 65.693 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:02:42,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 111.43 -17275 12213 -29488 -29488 -0.00036193 -0.00045717 -0.00045717 4.8048e+05 2024-05-08 08:02:58,124 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.151243 Performance: 65.700 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:03:02,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 110.4 -17109 12099 -29209 -29209 -0.00063813 -0.00047622 -0.00011429 4.8072e+05 2024-05-08 08:03:19,337 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.148314 Performance: 65.706 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:03:25,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 111.22 -17175 12190 -29365 -29365 -0.00072385 -0.00058099 -0.00037145 4.8101e+05 2024-05-08 08:03:41,300 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.152247 Performance: 65.712 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:03:58,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 109.58 -16876 12010 -28887 -28887 -0.00040955 -0.00057146 -0.00050955 4.8137e+05 2024-05-08 08:04:14,226 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.157203 Performance: 65.703 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:04:31,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 108.59 -17454 11901 -29355 -29355 -0.00022858 -0.00019049 -0.00040002 4.8153e+05 2024-05-08 08:04:46,724 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.145152 Performance: 65.695 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:04:50,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 109.29 -17396 11979 -29375 -29375 -0.00040002 -0.00043812 -0.00030478 4.8179e+05 2024-05-08 08:05:07,700 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.159418 Performance: 65.702 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:05:12,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 110.49 -16730 12110 -28840 -28840 -0.00049527 -0.00045717 -0.00068575 4.8208e+05 2024-05-08 08:05:28,525 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.155295 Performance: 65.709 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:05:33,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 109.66 -17170 12019 -29189 -29189 -0.00026668 -0.00045717 -0.00049527 4.8231e+05 2024-05-08 08:05:49,653 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.150847 Performance: 65.716 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:05:54,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 109.1 -16958 11958 -28916 -28916 -0.00064766 -0.00038097 -0.00060956 4.826e+05 2024-05-08 08:06:10,308 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.147070 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:06:14,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 110.42 -17156 12102 -29259 -29259 -0.00057146 -0.00061908 -0.00091434 4.8277e+05 2024-05-08 08:06:31,138 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.152058 Performance: 65.731 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:06:36,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 110.04 -17374 12060 -29434 -29434 -0.00036193 -0.00064766 -0.00083814 4.8306e+05 2024-05-08 08:06:51,976 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.148366 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:06:57,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 110.11 -17145 12068 -29214 -29214 -0.00038097 -0.00034288 -0.00038097 4.833e+05 2024-05-08 08:07:12,931 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.155041 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:07:17,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 110.19 -17358 12077 -29435 -29435 -0.00089529 -0.00034288 -0.00045241 4.8355e+05 2024-05-08 08:07:33,531 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.152017 Performance: 65.753 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:07:43,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 110.9 -17028 12155 -29183 -29183 -0.00049527 -0.00020954 -0.00053336 4.8386e+05 2024-05-08 08:07:57,493 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.141631 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:08:09,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 108.56 -17133 11899 -29032 -29032 -0.00032383 -0.0007429 -0.00053336 4.841e+05 2024-05-08 08:08:24,825 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.141450 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:08:37,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 109.8 -17115 12034 -29148 -29148 -0.00049527 -0.00044764 -0.00076195 4.8433e+05 2024-05-08 08:08:57,641 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.147292 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:09:11,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 108.92 -17151 11938 -29089 -29089 -0.00037145 -0.00079052 -0.00049527 4.8463e+05 2024-05-08 08:09:27,766 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.141780 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:09:33,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 109.68 -16832 12021 -28853 -28853 -0.00064766 -0.00057146 -0.00076195 4.8493e+05 2024-05-08 08:09:49,250 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.131342 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:10:00,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 110.76 -16996 12139 -29135 -29135 -0.00034288 -0.00028573 -0.00083814 4.8516e+05 2024-05-08 08:10:17,223 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.154292 Performance: 65.745 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:10:24,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 109.54 -17185 12005 -29190 -29190 -0.00057146 -0.00038097 -0.00028573 4.8538e+05 2024-05-08 08:10:40,974 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.144892 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:10:48,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 110.21 -17018 12079 -29098 -29098 -0.00047146 -0.0006667 -0.00040002 4.8564e+05 2024-05-08 08:11:04,628 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.131848 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:11:11,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 110.78 -17259 12142 -29401 -29401 -0.00053336 -0.00040002 -0.0007429 4.8584e+05 2024-05-08 08:11:27,881 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.140773 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:11:33,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 109.54 -17135 12006 -29141 -29141 -0.00077147 -0.00034288 -0.00040955 4.8615e+05 2024-05-08 08:11:49,676 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.140357 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:11:55,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 110.24 -16835 12082 -28917 -28917 -0.00053336 -0.00068575 -0.00036193 4.8642e+05 2024-05-08 08:12:12,226 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.146595 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:12:37,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 110.86 -17085 12151 -29236 -29236 -0.00068575 -0.00048574 -0.00068575 4.8664e+05 2024-05-08 08:12:53,239 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.149037 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:13:25,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 110.8 -16882 12143 -29025 -29025 -0.0006667 -0.00072385 -7.6195e-05 4.869e+05 2024-05-08 08:13:41,154 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.152226 Performance: 65.719 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:13:59,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 109.9 -17029 12045 -29073 -29073 -0.00049527 -0.00040002 -0.00077147 4.8712e+05 2024-05-08 08:14:17,877 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.159882 Performance: 65.705 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 08:14:24,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 108.25 -17447 11864 -29312 -29312 -0.00064766 -0.00030954 -0.00051431 4.8737e+05 2024-05-08 08:14:39,703 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.164192 Performance: 65.711 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:14:46,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 108.37 -17260 11877 -29137 -29137 -0.00051431 -0.00055241 -0.00015239 4.8762e+05 2024-05-08 08:15:01,212 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.147072 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:15:13,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 109.81 -17051 12035 -29086 -29086 -0.00049527 -0.00038097 -0.000781 4.8791e+05 2024-05-08 08:15:28,637 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.153799 Performance: 65.716 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:15:34,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 109.47 -17319 11998 -29317 -29317 -0.00028097 -0.00091434 -0.00065718 4.8816e+05 2024-05-08 08:15:50,336 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.152585 Performance: 65.722 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:15:58,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 110.07 -17173 12064 -29236 -29236 -0.00057146 -0.0007048 -0.00081909 4.8839e+05 2024-05-08 08:16:14,106 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.150622 Performance: 65.725 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:16:21,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 110.53 -17108 12114 -29222 -29222 -0.0007048 -0.0006667 -0.00060956 4.8865e+05 2024-05-08 08:16:36,683 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.145853 Performance: 65.730 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:16:43,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 110.44 -17026 12104 -29130 -29130 -0.00085719 -0.00050479 -0.00036193 4.8893e+05 2024-05-08 08:16:58,852 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.130900 Performance: 65.735 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:17:07,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 110.15 -17197 12072 -29270 -29270 -0.00051908 -0.00041907 -0.00056194 4.8916e+05 2024-05-08 08:17:22,965 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.152531 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:17:43,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 109.7 -17168 12024 -29192 -29192 -0.00076195 -0.00060956 -0.00030478 4.8942e+05 2024-05-08 08:18:00,039 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.150860 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:18:17,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 109.77 -17018 12031 -29049 -29049 -0.00068575 -0.00045717 -0.00043812 4.8963e+05 2024-05-08 08:18:35,875 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.179500 Performance: 65.712 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:18:41,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 110.16 -17085 12074 -29158 -29158 -0.00068575 -0.00057146 -0.00060956 4.8988e+05 2024-05-08 08:18:57,736 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.153804 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:19:03,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 108.51 -17344 11893 -29236 -29236 -0.0007048 -0.00044764 -0.00080005 4.9012e+05 2024-05-08 08:19:19,105 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.158938 Performance: 65.724 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 08:19:24,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 109.22 -17042 11970 -29012 -29012 -0.00064766 -0.00041907 -0.00055241 4.9036e+05 2024-05-08 08:19:39,939 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.167975 Performance: 65.731 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:19:43,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 109.07 -17164 11954 -29118 -29118 -0.00072385 -0.00030478 -0.00024763 4.9063e+05 2024-05-08 08:20:00,808 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.164003 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:20:08,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 109.96 -17087 12052 -29139 -29139 -0.00038097 -0.00030478 -0.00027621 4.9093e+05 2024-05-08 08:20:24,467 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.163745 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:20:28,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 110.53 -17195 12114 -29310 -29310 -0.00038097 -0.00051431 -0.00041907 4.9119e+05 2024-05-08 08:20:45,868 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.184709 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:20:51,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 109.95 -17067 12050 -29118 -29118 -0.00047622 -0.00038097 -0.00038097 4.9146e+05 2024-05-08 08:21:07,247 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.164016 Performance: 65.754 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:21:12,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 110.66 -17072 12129 -29201 -29201 -0.00041907 -0.00068575 -0.00061908 4.9174e+05 2024-05-08 08:21:27,376 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.159864 Performance: 65.762 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:21:34,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 109.46 -17321 11997 -29318 -29318 -0.00068575 -0.00019049 -0.00071433 4.9198e+05 2024-05-08 08:21:49,873 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.160164 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:22:08,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 109.66 -17212 12019 -29231 -29231 -0.00075242 -0.00018096 -0.00071433 4.9225e+05 2024-05-08 08:22:25,229 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.165150 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:22:44,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 110.92 -16811 12157 -28968 -28968 -0.00032383 -0.00092386 -0.00082862 4.9248e+05 2024-05-08 08:23:01,026 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.153303 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:23:06,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 110.01 -16925 12057 -28982 -28982 -0.00038097 -0.00038097 -0.00064766 4.9274e+05 2024-05-08 08:23:22,589 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.149515 Performance: 65.749 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:23:26,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 109.95 -16935 12051 -28986 -28986 -0.00030478 -0.00041907 -0.00076195 4.9303e+05 2024-05-08 08:23:44,364 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.144891 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:23:49,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 109.05 -17060 11952 -29012 -29012 -0.0007429 -0.00049527 -0.00068575 4.9329e+05 2024-05-08 08:24:05,855 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.165657 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:24:11,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 110.77 -16833 12140 -28973 -28973 -0.00053336 -0.00069528 -0.00057146 4.9353e+05 2024-05-08 08:24:27,582 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.147506 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:24:31,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 111.12 -17002 12179 -29182 -29182 -2.6192e-05 -0.00083814 -0.00077147 4.9382e+05 2024-05-08 08:24:49,014 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.147191 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:24:55,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 111.23 -17215 12191 -29407 -29407 -0.00072385 -0.00082862 -0.00077147 4.9407e+05 2024-05-08 08:25:11,595 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.156377 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:25:17,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 109.05 -17272 11952 -29224 -29224 -0.00061432 -0.00045717 -0.00064766 4.9434e+05 2024-05-08 08:25:33,907 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.154635 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:25:40,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 109.16 -17211 11964 -29175 -29175 -0.00053336 -0.00047622 -0.00076195 4.9457e+05 2024-05-08 08:25:56,191 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.153211 Performance: 65.788 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:26:02,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 109.27 -17457 11976 -29433 -29433 -0.00059051 -0.00026668 -0.00049527 4.948e+05 2024-05-08 08:26:18,800 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.151852 Performance: 65.793 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:26:39,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 109.52 -17376 12004 -29380 -29380 -0.00043812 -0.00038097 -0.00083814 4.9503e+05 2024-05-08 08:27:01,644 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.151478 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:27:19,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 112.4 -17121 12319 -29440 -29440 -0.00045717 -0.0007429 -0.00022858 4.9538e+05 2024-05-08 08:27:35,238 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.148945 Performance: 65.762 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:27:41,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 109.56 -17247 12008 -29255 -29255 -0.00040002 -0.00015239 -0.00020954 4.9566e+05 2024-05-08 08:27:58,423 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.155812 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:28:09,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 110.7 -17035 12133 -29168 -29168 -0.00047622 -0.00041907 -0.00097148 4.9592e+05 2024-05-08 08:28:23,639 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.148510 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:28:29,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 113.37 -16819 12426 -29244 -29244 -0.00064766 -0.00062861 -0.00067147 4.962e+05 2024-05-08 08:28:44,959 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.147224 Performance: 65.774 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:28:51,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 108.89 -17135 11934 -29070 -29070 -5.7146e-05 -0.00068575 -0.00049527 4.9641e+05 2024-05-08 08:29:06,907 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.136832 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:29:12,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 109.46 -17024 11997 -29021 -29021 -0.00081909 -0.00053336 -0.00040002 4.9667e+05 2024-05-08 08:29:27,805 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.132799 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:29:34,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 110 -16961 12056 -29017 -29017 -0.00030478 -0.00072385 -0.00051431 4.9695e+05 2024-05-08 08:29:50,299 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.132022 Performance: 65.791 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:29:56,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 108.13 -17364 11851 -29215 -29215 -0.00059051 -0.00060956 -0.00030478 4.9717e+05 2024-05-08 08:30:12,572 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.131576 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:30:18,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 109.27 -17147 11976 -29123 -29123 -0.00047622 -0.00045717 -0.00014287 4.9748e+05 2024-05-08 08:30:34,020 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.143153 Performance: 65.802 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:30:40,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 108.15 -17275 11853 -29128 -29128 -0.00030478 -0.00040002 -0.00033335 4.9772e+05 2024-05-08 08:30:56,395 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.146399 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:31:18,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 109.87 -17124 12042 -29166 -29166 -0.00053336 -0.00030478 -0.00085719 4.9799e+05 2024-05-08 08:31:34,817 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.148773 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:32:01,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 111.1 -16915 12177 -29092 -29092 -0.00014287 -0.00054289 -0.00038097 4.9827e+05 2024-05-08 08:32:15,828 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.139509 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:32:29,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 109.73 -17176 12026 -29203 -29203 -0.00040002 -0.00083814 -0.00091434 4.9846e+05 2024-05-08 08:32:44,671 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.135784 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:32:50,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 110.8 -17048 12144 -29192 -29192 -0.00034288 -0.00028573 -0.00047622 4.987e+05 2024-05-08 08:33:06,450 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.140347 Performance: 65.775 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:33:13,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 110.73 -17008 12136 -29145 -29145 -0.00045717 -7.6195e-05 -5.7146e-05 4.9894e+05 2024-05-08 08:33:29,573 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.136219 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:33:41,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 110.71 -16972 12134 -29106 -29106 -0.00034288 -0.00044764 -0.00085719 4.9925e+05 2024-05-08 08:33:56,305 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.159836 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:34:06,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 110.9 -17053 12155 -29208 -29208 -0.00085719 -0.00057146 -0.00022858 4.9947e+05 2024-05-08 08:34:21,955 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.166721 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:34:28,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 109.99 -17021 12056 -29077 -29077 -0.00052384 -0.00087624 -0.00011905 4.9972e+05 2024-05-08 08:34:44,843 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.165343 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:34:50,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 107.74 -17394 11808 -29203 -29203 -0.00054289 -0.00038097 -0.000781 4.9993e+05 2024-05-08 08:35:06,070 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.156997 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:35:12,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 110.01 -17034 12057 -29091 -29091 -0.00087624 -0.00062861 -0.00091434 5.0017e+05 2024-05-08 08:35:28,541 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.157787 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:35:44,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 110.47 -17071 12108 -29179 -29179 -0.0007429 -0.00057146 -0.00045717 5.0045e+05 2024-05-08 08:36:01,031 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.145117 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:36:15,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 110.69 -17174 12132 -29306 -29306 -0.00055241 -0.00076195 -0.00053336 5.0073e+05 2024-05-08 08:36:38,875 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.152233 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:36:46,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 108.73 -17195 11917 -29111 -29111 -0.00038097 -0.00048574 -0.00047622 5.0097e+05 2024-05-08 08:37:00,883 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.171070 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:37:17,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 109.78 -16936 12032 -28967 -28967 -0.00049527 -0.00038097 -0.000781 5.013e+05 2024-05-08 08:37:34,140 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.163383 Performance: 65.769 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:37:39,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 110.38 -16983 12098 -29080 -29080 -0.00053336 -0.00080005 -0.00059527 5.0154e+05 2024-05-08 08:37:57,774 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.155862 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:38:03,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 108.14 -17033 11852 -28885 -28885 -0.00053336 -0.00072385 -0.00036193 5.018e+05 2024-05-08 08:38:19,834 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.152442 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:38:48,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 111.12 -16667 12179 -28846 -28846 -0.00044764 -0.00032383 -0.00057146 5.0208e+05 2024-05-08 08:39:03,376 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.154011 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:39:08,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 110.43 -16760 12103 -28864 -28864 -0.00036193 -0.00076195 -0.00068575 5.0231e+05 2024-05-08 08:39:24,530 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.157416 Performance: 65.762 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:39:33,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 109.95 -17088 12051 -29139 -29139 -0.00030478 -0.00049527 -0.00067623 5.0261e+05 2024-05-08 08:39:49,609 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.170420 Performance: 65.764 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:39:54,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 110.53 -16780 12114 -28894 -28894 -0.00015239 -0.00069528 -0.00064766 5.0287e+05 2024-05-08 08:40:12,254 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.158511 Performance: 65.768 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:40:33,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 109.57 -17028 12009 -29037 -29037 -0.00045717 -0.00080005 -0.00045717 5.0314e+05 2024-05-08 08:40:48,304 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.153542 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:41:14,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 109.29 -17095 11978 -29073 -29073 -0.00024763 -0.00056194 -0.00045717 5.034e+05 2024-05-08 08:41:30,183 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.157586 Performance: 65.736 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:41:36,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 110.35 -17046 12094 -29141 -29141 -0.0007429 -0.00043812 -0.00057146 5.0365e+05 2024-05-08 08:41:53,311 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.155527 Performance: 65.740 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 08:42:00,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 110.63 -16893 12126 -29019 -29019 -0.00028573 -0.00068575 -0.00051431 5.0395e+05 2024-05-08 08:42:16,466 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.157455 Performance: 65.744 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:42:22,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 108.28 -17080 11868 -28947 -28947 -0.00059051 -0.00032383 -0.00034288 5.0426e+05 2024-05-08 08:42:37,791 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.151688 Performance: 65.750 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:42:43,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 110.68 -17030 12131 -29161 -29161 -0.00033335 -0.00038097 -0.00080005 5.0449e+05 2024-05-08 08:42:59,785 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.149669 Performance: 65.756 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:43:05,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 110.84 -17130 12149 -29279 -29279 -0.00034288 -0.00083814 -0.00075242 5.0473e+05 2024-05-08 08:43:21,704 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.150366 Performance: 65.761 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:43:27,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 110.76 -17121 12139 -29260 -29260 -0.00060956 -0.00049527 -0.00053336 5.0499e+05 2024-05-08 08:43:43,421 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.154972 Performance: 65.767 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:43:48,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 110.35 -16874 12094 -28968 -28968 -0.0007429 -0.00037145 -7.6195e-05 5.0525e+05 2024-05-08 08:44:05,607 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.151859 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:44:12,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 109.31 -17210 11981 -29191 -29191 -0.00014287 -0.00065718 -0.00032383 5.0552e+05 2024-05-08 08:44:29,219 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.151793 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:44:35,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 110.56 -16818 12118 -28935 -28935 -0.00047622 -0.00043812 -0.00030478 5.0583e+05 2024-05-08 08:44:52,710 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.147124 Performance: 65.779 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:44:58,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 110.63 -16827 12125 -28952 -28952 -0.0006667 -0.00089529 -0.0006667 5.0606e+05 2024-05-08 08:45:13,895 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.152303 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:45:21,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 108.66 -17088 11910 -28997 -28997 -0.00043812 -0.00072385 -0.00064766 5.0628e+05 2024-05-08 08:45:37,513 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.156749 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:45:43,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 111.39 -16965 12208 -29173 -29173 -0.00086672 -0.00038097 -0.00045717 5.0655e+05 2024-05-08 08:45:59,322 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.156400 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:46:04,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 110.06 -16990 12063 -29053 -29053 -0.00062861 -0.0003905 -0.00064766 5.0683e+05 2024-05-08 08:46:20,660 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.159272 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:46:36,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 110.87 -16751 12151 -28903 -28903 -0.00040002 -0.00026668 -0.00043812 5.0709e+05 2024-05-08 08:46:51,774 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.162096 Performance: 65.795 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:47:12,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 109.56 -16907 12008 -28916 -28916 -0.00060956 -6.667e-05 -0.00037145 5.0736e+05 2024-05-08 08:47:28,156 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.157941 Performance: 65.782 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:47:47,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 109.48 -16832 12000 -28831 -28831 -0.00041907 -0.00017144 -0.00023811 5.0762e+05 2024-05-08 08:48:03,068 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.156545 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:48:11,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 109.35 -17223 11985 -29208 -29208 -0.00060956 -0.0007048 -0.00064766 5.0784e+05 2024-05-08 08:48:27,854 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.140914 Performance: 65.773 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:48:34,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 110.21 -16773 12079 -28852 -28852 -0.00032383 -0.00049527 -0.00060956 5.0811e+05 2024-05-08 08:48:50,595 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.147576 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:48:56,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 111.87 -16812 12261 -29073 -29073 -0.00045717 -0.00028573 -0.00046669 5.0835e+05 2024-05-08 08:49:12,678 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.157377 Performance: 65.783 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:49:19,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 110 -17147 12056 -29203 -29203 -0.00015239 -0.00019049 -0.00049527 5.086e+05 2024-05-08 08:49:35,297 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.149102 Performance: 65.787 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:50:03,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 110.05 -16839 12061 -28901 -28901 -0.00068575 -0.00068575 -0.00065718 5.0885e+05 2024-05-08 08:50:19,158 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.152529 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:50:25,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 110.65 -16960 12128 -29088 -29088 -0.00093339 -0.00060956 -0.0007048 5.0907e+05 2024-05-08 08:50:41,295 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.152871 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:50:51,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 110.38 -17019 12098 -29118 -29118 -0.00068575 -0.00040002 -0.00044764 5.0932e+05 2024-05-08 08:51:06,990 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.143092 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:51:21,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 109.69 -17248 12022 -29270 -29270 -0.00043812 -0.00080005 -0.00026668 5.0955e+05 2024-05-08 08:51:37,584 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.171577 Performance: 65.766 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:52:01,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 111.44 -17044 12214 -29258 -29258 -0.00038097 -0.0007429 -0.00095243 5.098e+05 2024-05-08 08:52:17,492 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.154004 Performance: 65.748 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:52:25,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 110.95 -17195 12160 -29355 -29355 -5.7146e-05 -0.0003524 -0.00020001 5.1007e+05 2024-05-08 08:52:41,245 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.153007 Performance: 65.752 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:52:48,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 110.81 -16904 12145 -29049 -29049 -0.00072385 -0.00036193 -0.0010286 5.1036e+05 2024-05-08 08:53:04,710 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.150602 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:53:12,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 109.7 -16888 12023 -28910 -28910 -0.00053336 -0.000781 -0.00072385 5.1057e+05 2024-05-08 08:53:28,472 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.154649 Performance: 65.758 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 08:53:33,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 110.18 -17212 12075 -29287 -29287 -0.00080957 -1.9049e-05 -0.00088576 5.1083e+05 2024-05-08 08:53:49,768 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.152946 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:53:55,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 111.12 -16959 12179 -29137 -29137 -0.0007429 -0.00079052 -0.00047622 5.1111e+05 2024-05-08 08:54:11,674 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.160155 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:54:17,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 109.44 -17236 11995 -29231 -29231 -0.00038097 -0.00053336 -0.00059051 5.1132e+05 2024-05-08 08:54:33,546 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.161978 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:54:39,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 110.69 -17064 12132 -29196 -29196 -0.00045717 -0.00041907 -0.00041907 5.1162e+05 2024-05-08 08:54:55,086 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.149202 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:55:02,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 108.65 -17072 11909 -28981 -28981 -0.00032383 -0.00028573 -0.00054289 5.1195e+05 2024-05-08 08:55:18,362 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.152705 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:55:23,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 110.95 -16937 12161 -29098 -29098 -0.00053336 -0.00058099 -0.00057146 5.1217e+05 2024-05-08 08:55:39,464 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.153033 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:55:51,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 108.28 -17136 11868 -29003 -29003 -0.0004286 -0.00026668 -0.00049527 5.1245e+05 2024-05-08 08:56:07,531 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.156588 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:56:25,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 110.1 -17210 12067 -29277 -29277 -0.00047622 -0.00096196 -0.00072385 5.1266e+05 2024-05-08 08:56:40,853 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.150475 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:56:52,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 109.33 -17128 11983 -29112 -29112 -0.00053336 -0.00047622 -0.00076195 5.1293e+05 2024-05-08 08:57:14,587 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.148675 Performance: 65.771 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 08:57:20,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 109.81 -17004 12035 -29039 -29039 -0.0003905 -0.00029525 -0.00062861 5.1323e+05 2024-05-08 08:57:36,614 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.148525 Performance: 65.777 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:57:43,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 111.6 -17073 12231 -29304 -29304 -0.00060956 -0.00089529 -0.00047622 5.1344e+05 2024-05-08 08:57:59,625 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.142623 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:58:05,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 110.42 -16989 12102 -29091 -29091 -0.00060956 -0.00041907 -0.00032383 5.137e+05 2024-05-08 08:58:22,111 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.139251 Performance: 65.785 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:58:28,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 108.94 -17195 11940 -29135 -29135 -0.00022858 -0.00011905 -0.00076195 5.1396e+05 2024-05-08 08:58:44,588 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.139816 Performance: 65.790 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 08:58:50,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 108.8 -17337 11924 -29261 -29261 -0.00060956 -0.00045717 -0.0007048 5.1419e+05 2024-05-08 08:59:07,350 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.165794 Performance: 65.794 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:59:16,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 109.6 -17529 12012 -29541 -29541 -0.00051431 -0.00059051 -0.00062861 5.1443e+05 2024-05-08 08:59:31,833 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.160590 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 08:59:38,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 109.55 -17134 12007 -29142 -29142 -0.0006667 -0.0009572 -0.00053336 5.1473e+05 2024-05-08 08:59:54,854 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.171726 Performance: 65.801 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:00:00,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 111.02 -16916 12168 -29084 -29084 -0.00053336 -0.00087624 -0.00022858 5.1502e+05 2024-05-08 09:00:16,239 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.149329 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:00:34,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 111.3 -17041 12199 -29240 -29240 -0.00041907 -0.00064766 -0.00041907 5.1528e+05 2024-05-08 09:00:50,923 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.173884 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:01:13,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 110.78 -16758 12142 -28900 -28900 -0.0006667 -0.00015239 -0.00053336 5.1556e+05 2024-05-08 09:01:30,545 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.151907 Performance: 65.780 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 09:01:34,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 110.57 -16890 12119 -29009 -29009 -0.00043812 -0.00045717 -0.00059051 5.1578e+05 2024-05-08 09:01:51,315 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.146907 Performance: 65.786 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 09:01:57,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 108.17 -16796 11856 -28652 -28652 -0.00037145 -0.00034288 -0.00038097 5.1607e+05 2024-05-08 09:02:13,419 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.153360 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 09:02:19,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 113.6 -16766 12451 -29217 -29217 -0.00059051 -0.00082386 -0.00064766 5.1632e+05 2024-05-08 09:02:34,806 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.152539 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:02:41,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 109.97 -17125 12053 -29178 -29178 -0.00043812 -0.00019049 -0.00011429 5.1655e+05 2024-05-08 09:02:56,426 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.134301 Performance: 65.803 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:03:04,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 109.54 -17345 12006 -29351 -29351 -0.00053336 -0.00045717 -0.00053336 5.1677e+05 2024-05-08 09:03:19,968 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.152568 Performance: 65.807 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:03:27,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 108.95 -17474 11941 -29415 -29415 -0.00050479 -0.00034764 -0.00040002 5.1705e+05 2024-05-08 09:03:42,052 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.153410 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:03:48,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 109.47 -16925 11998 -28922 -28922 -0.00062861 -0.00026668 -0.00024763 5.1737e+05 2024-05-08 09:04:04,431 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.151992 Performance: 65.817 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:04:11,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 111.29 -16802 12198 -28999 -28999 -0.00038097 -0.00053336 -0.00040478 5.1761e+05 2024-05-08 09:04:26,867 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.151308 Performance: 65.821 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:04:32,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 110.08 -17021 12065 -29086 -29086 -0.00057146 -0.0004286 -0.00068575 5.1782e+05 2024-05-08 09:04:48,152 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.157519 Performance: 65.828 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:05:05,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 110.78 -16696 12142 -28838 -28838 -0.00045717 -0.00074766 -0.00083814 5.1811e+05 2024-05-08 09:05:20,996 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.135820 Performance: 65.819 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:05:44,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 109.04 -17201 11951 -29152 -29152 -0.00087624 -0.00086672 -0.00045717 5.1833e+05 2024-05-08 09:06:00,439 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.155461 Performance: 65.803 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:06:06,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 109.1 -16993 11958 -28951 -28951 -0.00053336 -0.00080957 -3.8097e-05 5.186e+05 2024-05-08 09:06:21,962 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.158483 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 09:06:27,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 109.88 -16818 12043 -28861 -28861 -0.00053336 -0.00060956 -0.00087624 5.1886e+05 2024-05-08 09:06:42,170 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.149223 Performance: 65.816 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:06:46,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 109.89 -16898 12045 -28942 -28942 -0.00053336 -0.00080005 -0.0006667 5.1911e+05 2024-05-08 09:07:03,347 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.164739 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:07:08,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 110.84 -16819 12149 -28968 -28968 -0.00058099 -0.00080005 -0.00083814 5.194e+05 2024-05-08 09:07:24,327 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.159471 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:07:28,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 110.73 -17012 12136 -29148 -29148 -0.00076195 -0.00028573 -0.000781 5.196e+05 2024-05-08 09:07:45,774 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.151518 Performance: 65.835 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:07:53,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 109.56 -17201 12007 -29209 -29209 -0.00022858 -0.00057146 -0.0006667 5.1987e+05 2024-05-08 09:08:09,432 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.157500 Performance: 65.838 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:08:16,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 109.49 -16963 12000 -28963 -28963 -0.00024763 -0.00019049 -0.00049527 5.2017e+05 2024-05-08 09:08:31,871 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.149924 Performance: 65.843 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:08:38,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 110.47 -16880 12107 -28987 -28987 -0.00051431 -0.00067623 -0.00063813 5.2046e+05 2024-05-08 09:08:54,375 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.153579 Performance: 65.848 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:09:00,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 110.31 -17270 12090 -29359 -29359 -0.00073337 -0.00049527 -0.00060956 5.2063e+05 2024-05-08 09:09:15,700 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.152108 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:09:27,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 108.36 -17300 11876 -29176 -29176 -0.00051431 -0.00041907 -0.00038097 5.2091e+05 2024-05-08 09:09:43,592 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.157357 Performance: 65.852 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:10:02,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 109.08 -17038 11956 -28994 -28994 -0.00030478 -0.00045717 -0.00060956 5.2119e+05 2024-05-08 09:10:18,064 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.145024 Performance: 65.842 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:10:39,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 109.14 -17112 11962 -29074 -29074 -0.00083814 -0.00041907 -0.00068099 5.2142e+05 2024-05-08 09:10:55,531 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.152603 Performance: 65.828 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 09:11:01,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 110.91 -16964 12156 -29120 -29120 -0.00022858 -0.00049527 -0.00047622 5.2168e+05 2024-05-08 09:11:17,360 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.149364 Performance: 65.833 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:11:25,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 110.23 -16878 12081 -28959 -28959 -0.00019049 -0.00026668 -0.00063813 5.2196e+05 2024-05-08 09:11:41,171 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.163205 Performance: 65.836 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:11:46,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 109.93 -17005 12048 -29053 -29053 -0.00034288 -0.00083814 -0.00041907 5.222e+05 2024-05-08 09:12:02,292 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.158349 Performance: 65.842 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 09:12:07,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 110.45 -17038 12106 -29143 -29143 -0.00034288 -0.00038097 -0.00057146 5.225e+05 2024-05-08 09:12:23,530 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.146647 Performance: 65.849 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:12:29,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 110.46 -17224 12107 -29331 -29331 -0.00034288 -0.00041907 -0.00047622 5.2273e+05 2024-05-08 09:12:45,504 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.151315 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:12:52,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 108.37 -17360 11878 -29238 -29238 -0.00045717 -0.00062861 -0.00038097 5.2299e+05 2024-05-08 09:13:08,705 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.152558 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:13:14,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 111.38 -16857 12207 -29064 -29064 -0.00045717 -0.00068575 -0.00015239 5.2327e+05 2024-05-08 09:13:30,564 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.153478 Performance: 65.863 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:13:36,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 109.25 -17045 11974 -29019 -29019 -0.00069528 -0.00034288 -0.000781 5.235e+05 2024-05-08 09:13:52,487 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.163777 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:14:00,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 110.53 -16854 12114 -28968 -28968 -8.5719e-05 -0.00064766 -0.00060956 5.2378e+05 2024-05-08 09:14:17,187 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.150897 Performance: 65.870 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:14:35,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 109.85 -16921 12040 -28961 -28961 -0.00022858 -0.00020001 -0.00049527 5.2403e+05 2024-05-08 09:14:53,304 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.154918 Performance: 65.858 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:15:11,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 110.41 -16937 12101 -29038 -29038 -0.00076195 -0.00064766 -0.00080005 5.2433e+05 2024-05-08 09:15:27,904 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.154146 Performance: 65.848 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:15:33,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 110.16 -16561 12074 -28634 -28634 0.00014287 -0.00034288 -0.00026668 5.2459e+05 2024-05-08 09:15:49,992 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.142092 Performance: 65.853 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:15:57,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 109.91 -16972 12047 -29019 -29019 -0.00025716 -0.00099053 -0.00049527 5.2481e+05 2024-05-08 09:16:14,283 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.152185 Performance: 65.855 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:16:20,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 108.92 -17416 11937 -29353 -29353 -0.00045717 -0.00057146 -0.00067623 5.2497e+05 2024-05-08 09:16:36,434 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.143079 Performance: 65.860 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 09:16:42,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 108.25 -17151 11864 -29016 -29016 -0.00045717 -0.00038097 -0.00051431 5.2531e+05 2024-05-08 09:16:58,234 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.140841 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:17:06,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 109.5 -17074 12001 -29076 -29076 -0.00057146 -0.00068575 -0.00062861 5.2558e+05 2024-05-08 09:17:22,285 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.137415 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:17:28,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 109.87 -17352 12042 -29395 -29395 -6.667e-05 -0.00034288 -0.00010477 5.2579e+05 2024-05-08 09:17:44,589 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.157146 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:17:50,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 110.95 -16563 12160 -28723 -28723 -0.00063813 -0.00026668 -0.00040478 5.261e+05 2024-05-08 09:18:06,611 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.157080 Performance: 65.878 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:18:12,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 110.17 -17083 12075 -29158 -29158 -0.00059051 -0.00076195 -0.0003524 5.2638e+05 2024-05-08 09:18:28,009 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.147631 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 09:18:38,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 110.12 -16805 12070 -28875 -28875 -4.7622e-05 -0.0004286 -0.00043812 5.2664e+05 2024-05-08 09:18:54,022 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.157440 Performance: 65.884 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 09:19:10,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 111.07 -17017 12174 -29191 -29191 -0.00062384 -0.00034288 -0.00057146 5.2691e+05 2024-05-08 09:19:27,423 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.155185 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:19:45,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 109.59 -16852 12012 -28863 -28863 -0.00062861 -0.00060956 -0.00053336 5.2717e+05 2024-05-08 09:20:01,342 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.156868 Performance: 65.866 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:20:07,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 111.45 -17066 12215 -29281 -29281 -0.00037145 -0.00087624 -0.00053336 5.274e+05 2024-05-08 09:20:23,700 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.159584 Performance: 65.871 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:20:29,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 110.37 -16919 12097 -29016 -29016 -0.00043812 -0.00041907 -0.00025716 5.2764e+05 2024-05-08 09:20:45,251 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.145301 Performance: 65.877 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:20:57,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 109.52 -17077 12003 -29081 -29081 -0.00036193 -0.00030478 -0.00087624 5.2796e+05 2024-05-08 09:21:13,809 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.156560 Performance: 65.874 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:21:19,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 109.24 -16932 11972 -28905 -28905 -0.0004286 -0.00048574 -0.00069528 5.282e+05 2024-05-08 09:21:35,951 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.195607 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:21:41,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 110.06 -16932 12063 -28995 -28995 -0.00051431 -0.0006667 -0.00059051 5.2845e+05 2024-05-08 09:21:56,925 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.162250 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 09:22:03,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 111.53 -16481 12223 -28704 -28704 -0.00020954 -0.00059051 -0.00080005 5.2871e+05 2024-05-08 09:22:19,232 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.169544 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 09:22:24,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 111.34 -16937 12203 -29140 -29140 -0.00063337 -0.00064766 -0.00019525 5.2897e+05 2024-05-08 09:22:40,066 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.165199 Performance: 65.896 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 09:22:45,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 110.29 -16780 12088 -28868 -28868 -3.8097e-05 -0.00057146 -0.00044764 5.2931e+05 2024-05-08 09:23:01,447 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.160156 Performance: 65.902 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 09:23:11,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 109.7 -17020 12023 -29043 -29043 -0.00036193 -0.00043812 -0.00083814 5.2952e+05 2024-05-08 09:23:56,427 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.142634 Performance: 65.868 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 09:26:03,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 110.65 -17021 12128 -29149 -29149 -0.00054289 -0.00049527 -0.00090481 5.2975e+05 2024-05-08 09:26:29,769 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.154892 Performance: 65.714 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 09:27:28,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 111.11 -17045 12178 -29223 -29223 -0.00055241 -0.00038097 -0.00051431 5.3003e+05 2024-05-08 09:27:43,739 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.137893 Performance: 65.657 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 09:28:51,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 108.6 -16951 11903 -28854 -28854 -0.00053336 -0.00038097 -0.00017144 5.3035e+05 2024-05-08 09:29:07,370 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.153466 Performance: 65.588 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 09:30:06,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 108.63 -17206 11906 -29113 -29113 -0.00051431 -0.00076195 -0.00064766 5.3052e+05 2024-05-08 09:30:28,327 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.148069 Performance: 65.523 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 09:31:22,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 111.08 -16931 12174 -29106 -29106 -0.00036193 -0.00045003 -0.00079052 5.308e+05 2024-05-08 09:32:35,701 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.156930 Performance: 65.402 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 09:33:27,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 110.39 -16776 12099 -28874 -28874 -0.00068575 -0.00072385 -0.00036193 5.3109e+05 2024-05-08 09:33:43,126 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.153242 Performance: 65.353 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 09:35:08,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 108.55 -17154 11898 -29051 -29051 -0.00057146 -0.00051431 -0.00050479 5.3135e+05 2024-05-08 09:35:23,636 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.178014 Performance: 65.266 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 09:35:47,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 110.36 -17192 12095 -29287 -29287 -0.00020001 -0.00040002 -0.00034288 5.3153e+05 2024-05-08 09:36:06,209 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.172019 Performance: 65.246 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 09:36:18,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 110.19 -17049 12077 -29126 -29126 -0.00038097 -0.00057146 -0.00043812 5.3182e+05 2024-05-08 09:36:39,851 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.150190 Performance: 65.238 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 09:37:24,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 108.79 -17525 11923 -29448 -29448 -0.00068575 -0.00055241 -0.00072385 5.3207e+05 2024-05-08 09:37:40,072 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.153554 Performance: 65.198 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 09:37:59,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 108.93 -17153 11939 -29092 -29092 -0.00030478 -0.00030478 -0.00053336 5.3235e+05 2024-05-08 09:38:14,424 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.144286 Performance: 65.189 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 09:38:49,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 110.73 -17331 12136 -29468 -29468 -0.00058099 -0.00017144 -0.00038097 5.326e+05 2024-05-08 09:39:04,597 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.143678 Performance: 65.161 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 09:39:25,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 110.59 -16911 12120 -29032 -29032 -0.00049527 -0.00067623 -0.00091434 5.3287e+05 2024-05-08 09:39:41,685 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.157292 Performance: 65.149 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 09:40:54,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 109.6 -16935 12013 -28948 -28948 -0.00043812 -0.00093339 -0.00026668 5.3316e+05 2024-05-08 09:41:10,336 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.160004 Performance: 65.076 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 09:42:21,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 109.04 -17191 11951 -29142 -29142 -0.00026668 -0.00068575 -0.00022858 5.3341e+05 2024-05-08 09:43:05,460 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.135257 Performance: 64.972 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 09:43:32,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 111.27 -16893 12196 -29089 -29089 -0.00060956 -0.00022858 -0.00022858 5.337e+05 2024-05-08 09:44:13,434 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.157444 Performance: 64.923 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 09:45:04,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 111.14 -16679 12181 -28860 -28860 -0.00038097 -0.00067623 -0.00064766 5.3391e+05 2024-05-08 09:45:22,948 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.158165 Performance: 64.873 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 09:45:49,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 109.91 -17073 12046 -29120 -29120 -0.00060956 -0.00076195 -0.0007048 5.3416e+05 2024-05-08 09:46:03,793 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.154858 Performance: 64.857 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 09:47:11,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 110.87 -16833 12152 -28985 -28985 -0.00045717 -0.00028573 -0.00040002 5.3441e+05 2024-05-08 09:47:27,037 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.154126 Performance: 64.791 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 09:47:50,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 110.27 -17067 12086 -29154 -29154 -0.00053336 -0.00029525 -0.00057146 5.3465e+05 2024-05-08 09:48:12,864 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.163139 Performance: 64.769 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 09:49:41,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 111.69 -16780 12242 -29022 -29022 -0.00092386 -7.6195e-05 -0.00060956 5.3491e+05 2024-05-08 09:50:00,014 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.155798 Performance: 64.676 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 09:50:35,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 110 -17399 12057 -29455 -29455 -0.00053336 -0.00053336 -0.00041907 5.3515e+05 2024-05-08 09:51:34,592 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.154874 Performance: 64.598 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 09:53:37,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 109.72 -17291 12025 -29316 -29316 0.00020954 -0.00019049 -0.00080005 5.3541e+05 2024-05-08 09:53:55,575 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.139371 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 09:57:18,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 108.99 -17258 11945 -29204 -29204 -0.00030478 -0.00095243 -0.00057146 5.3565e+05 2024-05-08 09:57:33,713 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.141781 Performance: 64.248 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 10:00:08,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 109.77 -17307 12031 -29338 -29338 -9.5243e-05 -0.00023811 -0.00053336 5.3591e+05 2024-05-08 10:01:56,003 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.144680 Performance: 63.981 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 10:03:09,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 109.72 -17297 12025 -29322 -29322 0.00041907 -0.00053336 -0.00038097 5.3618e+05 2024-05-08 10:03:24,980 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.136686 Performance: 63.911 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 10:05:52,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 110.07 -17001 12064 -29065 -29065 -0.00043812 -0.00062384 -0.00063813 5.3647e+05 2024-05-08 10:06:33,320 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.141621 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 10:08:21,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 109.16 -17119 11965 -29084 -29084 -0.00054289 -0.00060956 -0.00064766 5.3668e+05 2024-05-08 10:08:36,831 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.144131 Performance: 63.623 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 10:10:31,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 109.22 -16985 11971 -28955 -28955 -0.00076195 -0.00047622 -0.00020954 5.3694e+05 2024-05-08 10:10:47,467 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.137780 Performance: 63.507 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 10:11:08,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 110.64 -16879 12126 -29005 -29005 -0.0007048 -0.0007048 -0.00040002 5.3717e+05 2024-05-08 10:11:39,644 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.158848 Performance: 63.480 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 10:13:51,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 109.66 -17200 12019 -29220 -29220 -0.00041907 -0.00077147 -0.00045717 5.3739e+05 2024-05-08 10:14:05,756 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.143859 Performance: 63.348 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 10:15:19,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 108.97 -17175 11943 -29118 -29118 -0.00041907 -0.00055241 -0.00041907 5.3764e+05 2024-05-08 10:15:37,034 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.150528 Performance: 63.278 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 10:16:40,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 110.72 -16900 12135 -29035 -29035 -0.00062861 -0.0006667 -0.00015239 5.3793e+05 2024-05-08 10:17:05,138 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.153368 Performance: 63.211 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 10:17:47,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 108.55 -17266 11897 -29162 -29162 -0.00053336 -0.00049527 -0.00091434 5.3811e+05 2024-05-08 10:18:01,657 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.145984 Performance: 63.179 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 10:19:40,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 109.57 -16978 12009 -28987 -28987 -0.00034288 -0.00041907 -0.00057146 5.384e+05 2024-05-08 10:19:55,992 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.152192 Performance: 63.084 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 10:21:31,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 111.43 -16706 12213 -28919 -28919 -0.00059051 -0.00034288 -0.00040002 5.3867e+05 2024-05-08 10:22:03,426 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.154129 Performance: 62.975 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 10:23:33,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 111.86 -16873 12260 -29134 -29134 -0.00048574 -0.00022858 -0.00045717 5.3893e+05 2024-05-08 10:23:54,383 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.144627 Performance: 62.884 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 10:25:33,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 111.17 -16883 12184 -29067 -29067 -0.00068575 -0.00028573 -0.00064766 5.3921e+05 2024-05-08 10:25:50,469 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.160790 Performance: 62.788 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 10:26:58,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 110.44 -17103 12105 -29207 -29207 -0.00060956 -0.00058575 -0.00068575 5.3942e+05 2024-05-08 10:27:16,392 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.151957 Performance: 62.725 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 10:27:49,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 110.64 -16863 12126 -28989 -28989 -0.00020954 -0.000781 -0.00052384 5.397e+05 2024-05-08 10:28:27,681 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.156817 Performance: 62.678 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 10:29:33,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 109.18 -16999 11967 -28966 -28966 -0.00060956 -0.00049527 -0.00034288 5.3994e+05 2024-05-08 10:30:26,115 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.151295 Performance: 62.581 ns/day 0.384 hours/ns 3.622 steps/s 2024-05-08 10:32:30,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 111.35 -16858 12204 -29061 -29061 -0.00034288 -0.00038097 -0.00040002 5.4016e+05 2024-05-08 10:32:51,739 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.154207 Performance: 62.455 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 10:34:52,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 109.74 -16988 12027 -29015 -29015 -0.00043812 -0.00041907 -0.00080005 5.4045e+05 2024-05-08 10:35:09,300 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.132330 Performance: 62.338 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 10:36:55,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 109.42 -16987 11992 -28979 -28979 -0.00057146 -0.00085719 -0.00068575 5.4074e+05 2024-05-08 10:37:09,371 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.139381 Performance: 62.240 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 10:38:40,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 110.03 -16758 12059 -28817 -28817 -0.00080005 -0.00059051 -0.00053336 5.4101e+05 2024-05-08 10:38:57,641 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.142919 Performance: 62.155 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 10:39:26,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 109.16 -17258 11964 -29223 -29223 -0.00057146 -0.00040002 -0.00068575 5.4122e+05 2024-05-08 10:39:41,636 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.165884 Performance: 62.138 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 10:39:57,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 108.36 -17047 11877 -28924 -28924 -0.00053336 -0.0006667 -0.00087624 5.4148e+05 2024-05-08 10:40:13,520 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.153646 Performance: 62.133 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 10:40:21,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 111.31 -16942 12200 -29142 -29142 -0.00044764 -0.00059051 -0.00049527 5.4172e+05 2024-05-08 10:40:36,863 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.157426 Performance: 62.138 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 10:40:43,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 107.84 -17368 11820 -29188 -29188 -0.00049527 -0.00072385 -0.00030478 5.4203e+05 2024-05-08 10:40:59,426 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.157743 Performance: 62.144 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 10:41:03,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 110.26 -17066 12085 -29150 -29150 -0.0006667 -0.00087624 -0.00053336 5.4226e+05 2024-05-08 10:41:20,641 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.151173 Performance: 62.151 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 10:41:25,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 110.11 -17147 12069 -29215 -29215 -0.00060956 -0.00057146 -0.00086672 5.4251e+05 2024-05-08 10:41:40,309 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.156106 Performance: 62.159 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 10:41:45,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 110.7 -16827 12133 -28961 -28961 -0.00050479 -0.00034288 -0.00030478 5.4285e+05 2024-05-08 10:42:00,945 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.149297 Performance: 62.167 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 10:42:06,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 111 -17143 12166 -29308 -29308 -0.00019049 -0.000781 -0.00062861 5.4304e+05 2024-05-08 10:42:22,040 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.155339 Performance: 62.174 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 10:42:33,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 111.06 -16871 12172 -29043 -29043 -0.00059051 -0.00052384 -0.00055241 5.4331e+05 2024-05-08 10:42:48,670 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.152457 Performance: 62.175 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 10:42:54,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 110.34 -17000 12093 -29093 -29093 -0.00053336 -0.00061432 -0.00013334 5.4355e+05 2024-05-08 10:43:09,708 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.148017 Performance: 62.182 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 10:43:14,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 111.17 -17141 12185 -29326 -29326 -0.00026668 -0.00051908 -0.00060956 5.438e+05 2024-05-08 10:43:30,138 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.155678 Performance: 62.190 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 10:43:33,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 110.27 -16642 12085 -28727 -28727 -0.00047622 -0.00061908 -0.00015239 5.4413e+05 2024-05-08 10:43:49,956 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.152899 Performance: 62.198 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 10:43:56,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 109.89 -17021 12044 -29065 -29065 -0.00076195 -0.00036193 -0.0006667 5.4438e+05 2024-05-08 10:44:12,731 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.151577 Performance: 62.203 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 10:44:19,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 109.52 -17200 12004 -29203 -29203 -0.00019049 -0.00080005 -0.00072385 5.4467e+05 2024-05-08 10:44:34,150 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.151604 Performance: 62.210 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 10:44:40,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 109.13 -17153 11961 -29114 -29114 -0.00046669 -0.00034288 -0.00049527 5.4496e+05 2024-05-08 10:44:55,820 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.156428 Performance: 62.216 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 10:45:01,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 109.03 -17256 11950 -29205 -29205 -0.00091434 -0.00056194 -0.00049527 5.4519e+05 2024-05-08 10:45:17,713 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.149631 Performance: 62.223 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 10:45:21,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 111.25 -16947 12193 -29140 -29140 -0.00044764 -0.00057146 -0.00062861 5.4546e+05 2024-05-08 10:45:40,391 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.148763 Performance: 62.228 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 10:45:45,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 109.85 -17161 12040 -29201 -29201 -0.00064766 -0.00076195 -0.00046907 5.457e+05 2024-05-08 10:46:01,433 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.159201 Performance: 62.235 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 10:46:08,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 109.73 -17127 12027 -29154 -29154 -0.00064766 -0.00072385 -0.00030478 5.46e+05 2024-05-08 10:46:24,427 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.167817 Performance: 62.240 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 10:46:30,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 109.74 -16985 12027 -29012 -29012 -0.00047622 -0.0006667 -0.00072385 5.4628e+05 2024-05-08 10:46:46,220 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.160126 Performance: 62.246 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 10:46:53,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 110.72 -16826 12135 -28961 -28961 -0.00043812 -0.00049527 -0.00019049 5.4653e+05 2024-05-08 10:47:08,760 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.173308 Performance: 62.252 ns/day 0.386 hours/ns 3.603 steps/s 2024-05-08 10:47:14,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 110.07 -17005 12063 -29068 -29068 -0.00068575 -0.00062861 -0.00063813 5.468e+05 2024-05-08 10:47:30,042 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.172108 Performance: 62.259 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 10:47:35,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 110.1 -17086 12067 -29153 -29153 -0.00065718 -0.0006667 -0.00072385 5.4706e+05 2024-05-08 10:47:50,748 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.160988 Performance: 62.266 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 10:47:55,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 110.63 -16967 12125 -29092 -29092 -0.00024763 -0.00088576 -0.00057146 5.4732e+05 2024-05-08 10:48:11,339 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.154641 Performance: 62.273 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 10:48:16,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 109.86 -17185 12041 -29226 -29226 -0.00051431 -0.00026668 -0.00068575 5.4756e+05 2024-05-08 10:48:32,521 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.165708 Performance: 62.280 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 10:48:38,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 110.31 -17045 12090 -29136 -29136 -0.00038097 -0.00057146 -0.00068575 5.4777e+05 2024-05-08 10:48:53,832 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.158977 Performance: 62.287 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 10:49:00,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 109.07 -17115 11955 -29070 -29070 -0.00045717 -0.00053336 -0.00067623 5.48e+05 2024-05-08 10:49:15,169 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.149727 Performance: 62.294 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 10:49:19,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 111.59 -17125 12231 -29356 -29356 -0.00043336 -0.00032383 -0.0007048 5.4827e+05 2024-05-08 10:49:35,354 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.153961 Performance: 62.302 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 10:49:40,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 109.96 -17030 12052 -29082 -29082 -0.00040002 -0.00018096 -0.0003524 5.4854e+05 2024-05-08 10:49:56,124 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.155808 Performance: 62.309 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 10:50:03,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 109.12 -17186 11960 -29146 -29146 -0.00059051 -0.00045717 -0.00030478 5.4884e+05 2024-05-08 10:50:18,940 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.149696 Performance: 62.314 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 10:50:26,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 108.56 -17167 11898 -29065 -29065 -0.00017144 -0.00060956 -0.00095243 5.4913e+05 2024-05-08 10:50:41,646 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.162526 Performance: 62.319 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 10:50:48,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 110.39 -16646 12099 -28745 -28745 -0.00059051 -0.00041907 -0.00060956 5.4938e+05 2024-05-08 10:51:04,015 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.163718 Performance: 62.325 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 10:51:09,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 109.81 -16952 12035 -28987 -28987 -0.00064766 -0.00021906 -0.00068575 5.4963e+05 2024-05-08 10:51:24,881 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.162132 Performance: 62.332 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 10:51:30,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 110.05 -16808 12061 -28870 -28870 -0.00045717 -0.00057146 -0.00064766 5.4987e+05 2024-05-08 10:51:46,500 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.158491 Performance: 62.338 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 10:51:52,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 110.65 -16752 12127 -28879 -28879 -0.00043812 -0.00072385 -0.00022858 5.5018e+05 2024-05-08 10:52:07,749 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.153259 Performance: 62.345 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 10:52:19,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 111.17 -17056 12184 -29240 -29240 -0.00091434 -0.0006667 -0.00049527 5.5045e+05 2024-05-08 10:52:34,686 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.142222 Performance: 62.346 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 10:52:40,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 110.14 -16998 12071 -29069 -29069 -0.00030478 -0.00038097 -0.00072385 5.5064e+05 2024-05-08 10:52:56,339 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.142158 Performance: 62.352 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 10:53:02,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 111.58 -17061 12230 -29291 -29291 -0.00051431 -0.00038097 -0.00080957 5.5091e+05 2024-05-08 10:53:19,522 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.145561 Performance: 62.357 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 10:53:24,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 110.08 -17333 12065 -29399 -29399 -0.0007429 -0.00034288 -0.00057146 5.5116e+05 2024-05-08 10:53:40,171 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.153398 Performance: 62.364 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 10:53:55,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 109.19 -17372 11967 -29339 -29339 -0.00030478 -0.00011429 -0.00052384 5.514e+05 2024-05-08 10:54:11,323 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.164171 Performance: 62.361 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 10:54:17,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 110.55 -16752 12117 -28869 -28869 -0.00055241 -0.0010286 -0.00038097 5.5173e+05 2024-05-08 10:54:32,332 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.153462 Performance: 62.368 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 10:54:38,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 109.72 -17118 12025 -29143 -29143 -0.00068575 -0.00087624 -0.00073337 5.5197e+05 2024-05-08 10:54:54,217 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.152978 Performance: 62.374 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 10:55:00,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 110.6 -17074 12122 -29197 -29197 -0.00050479 -0.00050003 -0.00065718 5.5219e+05 2024-05-08 10:55:19,449 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.150815 Performance: 62.376 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 10:55:28,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 108.94 -17294 11940 -29235 -29235 -0.00064766 -0.00063813 -0.00085719 5.5243e+05 2024-05-08 10:55:44,317 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.148671 Performance: 62.379 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 10:55:49,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 109.76 -16853 12030 -28883 -28883 -0.00041907 -0.00064766 -0.00087624 5.5276e+05 2024-05-08 10:56:05,112 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.149337 Performance: 62.387 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 10:56:10,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 108.32 -17315 11872 -29188 -29188 -0.00038097 -0.00057146 -0.00081909 5.5296e+05 2024-05-08 10:56:26,194 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.152352 Performance: 62.394 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 10:56:31,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 109.55 -17267 12007 -29273 -29273 -0.00072385 -0.00053336 -0.00072385 5.5324e+05 2024-05-08 10:56:47,287 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.161260 Performance: 62.400 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 10:56:51,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 110.56 -17254 12117 -29371 -29371 -0.00059051 -0.00071433 -0.00040002 5.5349e+05 2024-05-08 10:57:07,735 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.162285 Performance: 62.408 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 10:57:12,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 109.69 -17328 12022 -29350 -29350 -0.00083814 -0.00089529 -0.00043812 5.5376e+05 2024-05-08 10:57:28,287 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.162957 Performance: 62.415 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 10:57:33,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 110.54 -17038 12115 -29153 -29153 -0.00057146 -0.00065718 -0.0006667 5.5405e+05 2024-05-08 10:57:49,192 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.157830 Performance: 62.422 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 10:57:54,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 110.71 -16804 12133 -28938 -28938 -0.00051431 -0.00084767 -0.00038097 5.5433e+05 2024-05-08 10:58:10,584 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.170567 Performance: 62.429 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 10:58:16,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 110.92 -16911 12157 -29067 -29067 -0.00041907 -0.00032383 -0.00055241 5.5455e+05 2024-05-08 10:58:32,825 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.166386 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 10:58:38,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 111.55 -16921 12226 -29147 -29147 -0.0003524 -0.00055241 -0.00030478 5.5477e+05 2024-05-08 10:58:54,199 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.169088 Performance: 62.441 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 10:58:59,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 109.51 -17263 12002 -29265 -29265 -0.00049527 -0.00030478 -0.0005286 5.5501e+05 2024-05-08 10:59:14,561 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.161014 Performance: 62.449 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 10:59:20,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 109.61 -17018 12014 -29032 -29032 -0.00034288 -0.00081909 -0.00028573 5.5531e+05 2024-05-08 10:59:35,599 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.161456 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 10:59:42,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 109.52 -17264 12003 -29267 -29267 -0.00045717 -0.00016668 -0.00049527 5.5559e+05 2024-05-08 10:59:58,166 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.168477 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 11:00:03,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 110.81 -16973 12145 -29117 -29117 -0.00060956 -0.00026668 -0.00041907 5.5584e+05 2024-05-08 11:00:19,128 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.155070 Performance: 62.468 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 11:00:24,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 109.35 -16979 11984 -28964 -28964 -0.00041907 -0.00053336 -0.00026668 5.5608e+05 2024-05-08 11:00:39,809 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.163589 Performance: 62.475 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 11:00:44,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 111.62 -17122 12234 -29356 -29356 -0.00047622 -0.00045717 -0.00080005 5.5629e+05 2024-05-08 11:01:00,539 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.157284 Performance: 62.482 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 11:01:05,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 108.66 -17411 11909 -29320 -29320 -0.00018096 -0.00030478 -0.00072385 5.5655e+05 2024-05-08 11:01:21,541 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.149159 Performance: 62.489 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 11:01:25,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 111.85 -16891 12259 -29150 -29150 -0.00041907 -0.00059051 -0.00053336 5.5685e+05 2024-05-08 11:01:42,416 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.135780 Performance: 62.496 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 11:01:49,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 109.73 -17327 12027 -29354 -29354 -0.0005286 -0.00080005 -0.0007429 5.5709e+05 2024-05-08 11:02:05,532 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.145548 Performance: 62.501 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 11:02:10,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 110.4 -17268 12100 -29368 -29368 -0.00052384 -0.000781 -0.00049527 5.5731e+05 2024-05-08 11:02:26,411 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.148589 Performance: 62.508 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 11:02:31,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 110.4 -17148 12100 -29248 -29248 -0.00041907 -0.00071433 -0.00059051 5.5759e+05 2024-05-08 11:02:47,769 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.153127 Performance: 62.514 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 11:02:53,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 109.08 -17259 11955 -29214 -29214 -0.00045717 -0.00034288 -0.00027621 5.5785e+05 2024-05-08 11:03:09,769 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.149931 Performance: 62.520 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 11:03:15,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 109.57 -17159 12009 -29168 -29168 -0.00067623 -0.00055241 -0.00073337 5.5812e+05 2024-05-08 11:03:31,192 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.153410 Performance: 62.527 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 11:03:37,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 109.61 -17099 12013 -29113 -29113 -0.00015239 -0.00049527 -8.3338e-05 5.5834e+05 2024-05-08 11:03:52,767 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.148000 Performance: 62.533 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 11:03:56,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 110.21 -17019 12080 -29098 -29098 -0.00052384 -0.00076195 -0.0007429 5.5861e+05 2024-05-08 11:04:14,826 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.155168 Performance: 62.539 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 11:04:21,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 111.34 -17035 12203 -29238 -29238 -0.00076195 -0.00043812 -0.00041907 5.5885e+05 2024-05-08 11:04:37,264 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.151616 Performance: 62.544 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 11:04:43,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 109.89 -16981 12044 -29025 -29025 -0.00071433 -0.00083814 -0.00064766 5.5909e+05 2024-05-08 11:04:59,410 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.144920 Performance: 62.550 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 11:05:04,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 110.02 -17023 12059 -29082 -29082 -0.00032383 -0.00064766 -0.00036193 5.5936e+05 2024-05-08 11:05:23,354 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.147520 Performance: 62.554 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 11:05:34,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 111 -16825 12166 -28990 -28990 -0.00041907 -0.00068575 -0.00064766 5.5962e+05 2024-05-08 11:05:50,378 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.151141 Performance: 62.554 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 11:05:54,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 111.01 -16824 12167 -28990 -28990 -0.00047622 -0.00051431 -0.00029525 5.5987e+05 2024-05-08 11:06:11,810 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.147304 Performance: 62.561 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 11:06:20,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 110.15 -17013 12072 -29085 -29085 -0.00034288 -0.00054289 -0.00030478 5.6015e+05 2024-05-08 11:06:36,251 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.149390 Performance: 62.564 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:06:43,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 111.2 -16992 12188 -29179 -29179 -0.00053336 -0.00024763 -0.00056194 5.604e+05 2024-05-08 11:06:58,593 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.146608 Performance: 62.569 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:07:09,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 110.15 -16557 12073 -28629 -28629 -0.00024763 -0.00072385 -0.00062861 5.6069e+05 2024-05-08 11:07:33,157 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.156493 Performance: 62.562 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 11:07:38,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 109.83 -16559 12037 -28596 -28596 -0.00032383 -0.00067623 -0.00085957 5.61e+05 2024-05-08 11:07:54,394 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.164845 Performance: 62.569 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:08:01,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 110.14 -17062 12072 -29134 -29134 -0.00037145 -0.00041907 -0.00072385 5.6118e+05 2024-05-08 11:08:17,502 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.163927 Performance: 62.573 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:08:29,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 109.88 -16999 12043 -29042 -29042 -0.00087624 -0.0003905 -0.00056194 5.6141e+05 2024-05-08 11:08:46,386 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.156120 Performance: 62.572 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:08:52,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 108.29 -17319 11869 -29188 -29188 -0.00013334 -0.00036193 -0.00061908 5.617e+05 2024-05-08 11:09:08,506 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.151781 Performance: 62.578 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 11:09:18,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 108.45 -17177 11887 -29063 -29063 -0.00034288 -0.00068575 -0.0007048 5.6192e+05 2024-05-08 11:09:33,454 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.152361 Performance: 62.581 ns/day 0.384 hours/ns 3.622 steps/s 2024-05-08 11:09:39,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 110.55 -16827 12117 -28943 -28943 -0.00053336 -0.00054289 -0.00053336 5.6219e+05 2024-05-08 11:09:54,800 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.157383 Performance: 62.587 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 11:10:01,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 110.21 -16962 12079 -29041 -29041 -0.00054765 -0.00088576 -0.00083814 5.6244e+05 2024-05-08 11:10:16,777 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.146446 Performance: 62.593 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 11:10:22,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 109.52 -17012 12003 -29015 -29015 -0.00053336 -0.000781 -0.00043812 5.627e+05 2024-05-08 11:10:38,304 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.149580 Performance: 62.599 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 11:10:46,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 112.41 -16601 12321 -28922 -28922 -0.00034288 -0.00058099 -0.00040002 5.6296e+05 2024-05-08 11:11:01,919 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.154155 Performance: 62.603 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 11:11:08,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 110.56 -16744 12117 -28861 -28861 -0.00036193 -0.00036193 -0.00053336 5.6321e+05 2024-05-08 11:11:23,262 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.150916 Performance: 62.610 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 11:11:28,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 111 -16870 12165 -29035 -29035 -0.00040002 -0.00055241 -0.00030478 5.6338e+05 2024-05-08 11:11:43,751 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.140673 Performance: 62.617 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 11:11:52,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 110.47 -16954 12107 -29062 -29062 -7.6195e-05 -0.00047622 -0.00085719 5.6363e+05 2024-05-08 11:12:08,026 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.147654 Performance: 62.620 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 11:12:14,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 112.98 -16779 12383 -29162 -29162 0.00013334 -0.00027621 -0.00011429 5.6385e+05 2024-05-08 11:12:30,455 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.146284 Performance: 62.626 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 11:12:37,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 111.86 -16862 12259 -29121 -29121 -0.00051431 -0.00085719 -0.00064766 5.641e+05 2024-05-08 11:12:52,610 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.149654 Performance: 62.631 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 11:12:57,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 109.02 -17082 11949 -29031 -29031 -0.00064766 -0.00064766 -0.00058099 5.6435e+05 2024-05-08 11:13:13,106 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.149531 Performance: 62.638 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 11:13:19,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 110.76 -17029 12139 -29168 -29168 -0.00055241 -0.00026668 -0.00045717 5.646e+05 2024-05-08 11:13:34,997 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.156643 Performance: 62.644 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 11:13:40,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 110.31 -17254 12090 -29344 -29344 -0.00053336 -0.00041907 -0.00060956 5.6485e+05 2024-05-08 11:13:56,240 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.169391 Performance: 62.651 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 11:13:59,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 110.82 -16976 12146 -29121 -29121 -0.00036193 -0.00060956 -0.00050479 5.6514e+05 2024-05-08 11:14:16,501 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.167890 Performance: 62.658 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 11:14:21,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 110.67 -17012 12129 -29141 -29141 -0.00026668 -0.00049527 -0.00063813 5.6537e+05 2024-05-08 11:14:37,121 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.168678 Performance: 62.666 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 11:14:41,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 109.25 -17428 11974 -29402 -29402 -0.00069528 -0.00047622 -0.00038097 5.6559e+05 2024-05-08 11:14:57,631 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.155357 Performance: 62.673 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 11:15:02,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 109.2 -17238 11968 -29206 -29206 -0.00015239 -0.00045717 -0.00064766 5.6591e+05 2024-05-08 11:15:18,015 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.161018 Performance: 62.680 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 11:15:25,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 110.22 -17380 12080 -29460 -29460 -3.8097e-05 -0.00036193 -0.00068575 5.6612e+05 2024-05-08 11:15:41,083 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.168019 Performance: 62.685 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 11:15:47,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 107.72 -17255 11806 -29060 -29060 -0.00038097 -0.00060956 -0.00030478 5.6644e+05 2024-05-08 11:16:03,953 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.167498 Performance: 62.690 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 11:16:09,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 109.96 -16975 12052 -29027 -29027 -0.00060956 -0.00087624 -0.00038097 5.6664e+05 2024-05-08 11:16:24,691 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.147989 Performance: 62.697 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 11:16:31,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 109.77 -17088 12031 -29118 -29118 -0.00056194 -0.00076195 -0.00072385 5.6693e+05 2024-05-08 11:16:46,632 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.151706 Performance: 62.702 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 11:16:52,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 111.18 -16637 12185 -28822 -28822 -0.00053336 -0.00062861 -0.00055241 5.6717e+05 2024-05-08 11:17:08,430 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.156857 Performance: 62.708 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 11:17:14,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 108.44 -17159 11885 -29044 -29044 -0.00069528 -0.00043812 -0.00057146 5.6738e+05 2024-05-08 11:17:29,785 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.161707 Performance: 62.715 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 11:17:35,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 111.59 -16877 12231 -29107 -29107 -0.00026668 -0.00059051 -0.00064766 5.6763e+05 2024-05-08 11:17:52,059 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.162120 Performance: 62.720 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 11:17:57,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 108.98 -17133 11945 -29078 -29078 -0.00069528 -0.00050479 -0.00053336 5.6786e+05 2024-05-08 11:18:12,812 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.160203 Performance: 62.727 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 11:18:18,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 109.9 -17096 12046 -29142 -29142 -0.00060956 -0.00043812 -0.00080005 5.6815e+05 2024-05-08 11:18:34,666 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.136661 Performance: 62.733 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 11:18:40,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 111.23 -16992 12191 -29184 -29184 -0.00047622 -0.00047622 -0.00022858 5.6841e+05 2024-05-08 11:18:56,310 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.143517 Performance: 62.739 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 11:19:00,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 109.95 -17178 12051 -29229 -29229 -0.00050479 -0.00067623 -0.00085719 5.6871e+05 2024-05-08 11:19:18,263 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.152295 Performance: 62.745 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 11:19:24,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 110.05 -17313 12062 -29375 -29375 -0.00030478 -0.0007429 -0.00098101 5.6899e+05 2024-05-08 11:19:39,921 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.145081 Performance: 62.751 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 11:19:46,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 109.13 -17094 11961 -29055 -29055 -0.00045717 -0.00033335 -0.00068575 5.6923e+05 2024-05-08 11:20:02,188 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.154509 Performance: 62.756 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 11:20:10,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 111.18 -17085 12185 -29271 -29271 -0.00040955 -0.00049527 -0.0006667 5.6951e+05 2024-05-08 11:20:25,971 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.195286 Performance: 62.760 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 11:20:31,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 109.4 -17395 11990 -29386 -29386 -0.00049527 -0.00043812 -0.00057146 5.6975e+05 2024-05-08 11:20:46,963 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.166782 Performance: 62.766 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 11:20:57,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 109.31 -17276 11981 -29257 -29257 -0.00034288 -0.00053336 -0.00064766 5.7e+05 2024-05-08 11:21:12,303 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.156766 Performance: 62.769 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 11:21:22,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 109.43 -17182 11994 -29176 -29176 -0.00060956 -0.00032383 -0.00049527 5.7032e+05 2024-05-08 11:21:36,745 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.144074 Performance: 62.772 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 11:21:45,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 108.18 -17602 11857 -29459 -29459 -0.00049527 -0.00086672 -0.000781 5.7052e+05 2024-05-08 11:22:01,283 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.150045 Performance: 62.775 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 11:22:11,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 111.56 -17119 12228 -29346 -29346 -0.00064766 -0.00041907 -0.00043812 5.7082e+05 2024-05-08 11:22:26,453 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.155689 Performance: 62.777 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 11:22:34,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 111.23 -16849 12191 -29040 -29040 -0.0006667 -0.00019049 -0.00076195 5.7111e+05 2024-05-08 11:22:49,330 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.145874 Performance: 62.782 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 11:22:56,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 109.9 -17192 12045 -29238 -29238 -0.00064766 -0.00038097 -0.00052384 5.7134e+05 2024-05-08 11:23:12,481 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.152730 Performance: 62.786 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 11:23:18,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 108.83 -17305 11928 -29233 -29233 -0.00055241 -0.00072385 -0.00060956 5.716e+05 2024-05-08 11:23:33,952 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.153984 Performance: 62.793 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 11:23:39,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 108.85 -17373 11931 -29303 -29303 -0.0007048 -0.00060956 -0.00049527 5.7186e+05 2024-05-08 11:23:55,094 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.149558 Performance: 62.799 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 11:23:59,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 111.84 -17193 12258 -29451 -29451 -0.00067623 -0.00044764 -0.00093339 5.7213e+05 2024-05-08 11:24:16,045 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.168794 Performance: 62.806 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 11:24:27,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 109.27 -17210 11976 -29186 -29186 -0.00043812 -0.00041907 -0.00045717 5.7241e+05 2024-05-08 11:24:45,527 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.158854 Performance: 62.804 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 11:24:52,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 110.99 -17074 12164 -29238 -29238 -0.00034288 -0.00083814 -0.00021906 5.7264e+05 2024-05-08 11:25:10,107 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.172810 Performance: 62.807 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 11:25:15,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 110.52 -16948 12113 -29061 -29061 -0.00076195 -0.00053336 -0.00047622 5.7291e+05 2024-05-08 11:25:33,434 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.157352 Performance: 62.811 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 11:25:39,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 110.85 -16744 12149 -28893 -28893 -0.00049527 -0.00046669 -0.00049527 5.7319e+05 2024-05-08 11:25:55,951 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.194883 Performance: 62.816 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 11:26:02,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 110.01 -17283 12057 -29340 -29340 -0.00043812 -0.00043812 -0.00045717 5.734e+05 2024-05-08 11:26:18,495 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.166935 Performance: 62.821 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 11:26:24,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 109.08 -16814 11955 -28770 -28770 -0.00049527 -0.00030478 -0.00045241 5.7365e+05 2024-05-08 11:26:40,565 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.161836 Performance: 62.827 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:26:45,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 110.69 -16715 12132 -28847 -28847 -0.00049527 -0.00045717 -0.0003524 5.7388e+05 2024-05-08 11:27:01,062 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.156054 Performance: 62.834 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:27:08,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 110.45 -17024 12105 -29129 -29129 -0.00052384 -0.00062861 -0.00058099 5.7412e+05 2024-05-08 11:27:24,140 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.158027 Performance: 62.838 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:27:33,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 109.8 -17016 12035 -29051 -29051 -0.00072385 -0.00040002 -0.00063337 5.7441e+05 2024-05-08 11:27:48,925 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.161393 Performance: 62.841 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 11:28:09,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 108.98 -17029 11944 -28973 -28973 -0.00040955 -0.00040002 -0.00041907 5.747e+05 2024-05-08 11:28:26,147 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.147678 Performance: 62.831 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:28:33,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 107.81 -17346 11816 -29162 -29162 -0.00024763 -0.00060956 -0.0004286 5.7489e+05 2024-05-08 11:28:49,926 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.151616 Performance: 62.835 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:29:01,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 107.99 -17107 11835 -28943 -28943 -0.00053336 -0.00038097 -0.00062861 5.7517e+05 2024-05-08 11:29:17,540 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.149367 Performance: 62.835 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 11:29:22,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 108.74 -17302 11918 -29220 -29220 -0.00043812 -0.00045717 -0.00034288 5.7542e+05 2024-05-08 11:29:38,809 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.142337 Performance: 62.841 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 11:29:45,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 109.48 -17175 11999 -29174 -29174 -0.00028573 -0.00022858 -0.00060956 5.7564e+05 2024-05-08 11:30:00,970 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.135272 Performance: 62.847 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 11:30:06,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 109.1 -16946 11957 -28903 -28903 -0.00080005 -0.00057146 -0.00080005 5.7593e+05 2024-05-08 11:30:22,533 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.142945 Performance: 62.853 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 11:30:31,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 109.19 -16987 11968 -28955 -28955 -0.00053336 -0.00040002 -0.0007429 5.7618e+05 2024-05-08 11:30:47,236 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.153509 Performance: 62.855 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 11:30:55,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 109.79 -16981 12033 -29014 -29014 -0.00045717 -0.00055241 -0.00064766 5.7642e+05 2024-05-08 11:31:11,236 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.158721 Performance: 62.859 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 11:31:17,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 111.2 -16960 12188 -29148 -29148 -0.00053336 -0.00050479 -0.0003905 5.7666e+05 2024-05-08 11:31:33,080 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.158594 Performance: 62.865 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 11:31:40,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 110.22 -17078 12081 -29159 -29159 -0.00014287 -0.00091434 -0.00099053 5.7702e+05 2024-05-08 11:31:58,197 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.167428 Performance: 62.867 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 11:32:07,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 110.97 -16909 12163 -29072 -29072 -0.00033335 -0.00059051 -0.00064766 5.7723e+05 2024-05-08 11:32:23,675 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.168925 Performance: 62.869 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 11:32:30,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 110.88 -17008 12153 -29161 -29161 -0.00053336 -0.00080957 -0.00048574 5.775e+05 2024-05-08 11:32:46,518 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.158885 Performance: 62.874 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 11:32:53,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 108.98 -17326 11944 -29270 -29270 -0.00038097 -0.00025716 -0.00083814 5.7773e+05 2024-05-08 11:33:09,631 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.155142 Performance: 62.878 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 11:33:17,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 108.16 -17220 11854 -29074 -29074 -0.00044764 -0.00064766 -0.00043812 5.7803e+05 2024-05-08 11:33:32,874 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.168904 Performance: 62.883 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 11:33:42,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 108.04 -17436 11841 -29277 -29277 -0.00015239 -0.00062861 -0.00049527 5.783e+05 2024-05-08 11:33:58,246 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.159142 Performance: 62.885 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 11:34:04,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 109.13 -17102 11961 -29063 -29063 -0.00019049 -0.00045717 -0.00030478 5.7859e+05 2024-05-08 11:34:21,127 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.160528 Performance: 62.889 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 11:34:28,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 107.98 -17237 11835 -29072 -29072 -0.00062861 -0.00039526 -0.00053336 5.7881e+05 2024-05-08 11:34:44,805 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.153684 Performance: 62.893 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 11:34:52,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 111.84 -16877 12257 -29135 -29135 -0.00060956 -0.00095243 -0.00051431 5.7905e+05 2024-05-08 11:35:10,193 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.167574 Performance: 62.895 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 11:35:15,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 109.63 -17031 12016 -29047 -29047 -0.00062861 -0.00055241 -0.00026668 5.7927e+05 2024-05-08 11:35:31,359 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.154818 Performance: 62.902 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 11:35:37,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 110.8 -16887 12143 -29031 -29031 -0.00080005 -0.00049527 -0.00072385 5.7955e+05 2024-05-08 11:35:54,913 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.155905 Performance: 62.906 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 11:35:59,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 110.66 -16647 12128 -28775 -28775 -0.00094291 -0.00053336 -0.00053336 5.7984e+05 2024-05-08 11:36:16,110 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.159729 Performance: 62.912 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 11:36:22,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 107.93 -17343 11829 -29172 -29172 -0.00081909 -0.00045717 -0.00055241 5.8012e+05 2024-05-08 11:36:37,564 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.166714 Performance: 62.918 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 11:36:43,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 109.85 -17044 12039 -29084 -29084 -0.00049527 -0.00057146 -0.00041907 5.8038e+05 2024-05-08 11:36:58,629 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.154397 Performance: 62.924 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 11:37:04,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 108.1 -17161 11848 -29009 -29009 -0.00034288 -0.00078576 -0.00043812 5.8063e+05 2024-05-08 11:37:19,815 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.134490 Performance: 62.931 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:37:36,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 108.21 -16859 11860 -28719 -28719 -0.00059051 -0.00057146 -3.8097e-05 5.8092e+05 2024-05-08 11:37:52,511 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.147632 Performance: 62.926 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:37:58,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 109.95 -16706 12050 -28756 -28756 -0.00020954 -0.00054765 -0.00065718 5.8115e+05 2024-05-08 11:38:15,303 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.147802 Performance: 62.930 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:38:23,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 110.58 -16834 12119 -28954 -28954 -0.00030478 -0.00049527 -0.00030478 5.8133e+05 2024-05-08 11:38:39,492 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.167631 Performance: 62.934 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:38:45,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 111.3 -16885 12199 -29084 -29084 -0.00071909 -0.00034288 -0.00015239 5.8156e+05 2024-05-08 11:39:00,564 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.160709 Performance: 62.940 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:39:15,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 109.87 -16927 12042 -28969 -28969 -0.00041907 -0.00060003 -0.00053336 5.8183e+05 2024-05-08 11:39:31,463 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.153944 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:39:37,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 109.6 -16821 12012 -28833 -28833 -0.00083814 -0.00055717 -0.00045717 5.8209e+05 2024-05-08 11:39:55,257 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.159717 Performance: 62.940 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 11:40:00,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 108.84 -17326 11929 -29255 -29255 -0.00036193 -0.00060956 -0.00049527 5.8235e+05 2024-05-08 11:40:16,532 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.154470 Performance: 62.946 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 11:40:21,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 108.29 -17232 11869 -29102 -29102 -0.00048574 -0.00055241 -0.00054289 5.8261e+05 2024-05-08 11:40:38,411 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.154395 Performance: 62.952 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 11:40:44,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 111.24 -17077 12192 -29270 -29270 -0.00060956 -0.00057146 -0.00064766 5.8287e+05 2024-05-08 11:41:00,173 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.166219 Performance: 62.958 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 11:41:07,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 109.59 -16886 12011 -28897 -28897 -0.00032383 -0.00062861 -0.00026668 5.8313e+05 2024-05-08 11:41:22,990 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.156039 Performance: 62.962 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:41:29,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 110.51 -17114 12112 -29226 -29226 -0.00057146 -0.00059051 -0.00045717 5.8338e+05 2024-05-08 11:41:46,069 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.161499 Performance: 62.967 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:42:00,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 109.91 -16779 12047 -28826 -28826 -0.00053336 0.00064766 -0.00041907 5.8367e+05 2024-05-08 11:42:16,638 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.152102 Performance: 62.964 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:42:23,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 110.33 -17030 12092 -29122 -29122 -0.00057146 -0.00055241 -0.00053336 5.8392e+05 2024-05-08 11:42:39,034 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.148232 Performance: 62.969 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:42:44,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 109.17 -16853 11965 -28818 -28818 -0.00059051 -0.00034288 -0.00050955 5.842e+05 2024-05-08 11:43:00,419 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.150362 Performance: 62.975 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:43:05,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 108.96 -17357 11942 -29299 -29299 -0.00062861 -0.00020954 -0.00053336 5.844e+05 2024-05-08 11:43:20,815 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.157991 Performance: 62.982 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 11:43:27,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 110.4 -16756 12100 -28856 -28856 -0.00083814 -0.00034288 -0.00057146 5.8473e+05 2024-05-08 11:43:53,530 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.169194 Performance: 62.977 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 11:43:58,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 110.86 -17025 12150 -29175 -29175 -0.00049527 -0.00048574 -0.00051431 5.8499e+05 2024-05-08 11:44:13,878 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.170131 Performance: 62.984 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 11:44:19,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 110.57 -17030 12118 -29148 -29148 -0.00071909 -0.00051431 0.00011429 5.8527e+05 2024-05-08 11:44:34,891 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.152879 Performance: 62.990 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 11:44:41,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 109.03 -17016 11950 -28966 -28966 -0.000781 -0.00034288 -0.00048574 5.8556e+05 2024-05-08 11:44:57,158 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.146499 Performance: 62.995 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:45:10,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 112.39 -16803 12318 -29121 -29121 -0.00060956 -0.00081909 -0.00091434 5.8582e+05 2024-05-08 11:45:26,601 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.154342 Performance: 62.993 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 11:45:33,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 108.38 -17401 11878 -29280 -29280 -0.00060956 -0.00034288 -0.00041907 5.8604e+05 2024-05-08 11:45:50,022 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.160297 Performance: 62.997 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:45:56,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 110.44 -17214 12105 -29319 -29319 -0.00022858 -0.00053336 -0.00042383 5.8633e+05 2024-05-08 11:46:13,352 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.156863 Performance: 63.001 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:46:21,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 109.81 -16901 12036 -28937 -28937 -0.00068575 -0.00026668 -0.00076195 5.8659e+05 2024-05-08 11:46:36,677 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.164401 Performance: 63.005 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:46:47,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 109.93 -16967 12048 -29015 -29015 -0.00062384 -0.00045717 -0.00068575 5.8682e+05 2024-05-08 11:47:03,400 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.154992 Performance: 63.006 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:47:09,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 111 -16856 12165 -29021 -29021 -0.00049527 -0.0006667 -0.00059051 5.871e+05 2024-05-08 11:47:25,869 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.172822 Performance: 63.011 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 11:47:30,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 110.76 -16737 12140 -28877 -28877 -0.0006667 -0.00060956 -0.00060956 5.8737e+05 2024-05-08 11:47:48,411 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.160366 Performance: 63.016 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 11:47:53,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 110.96 -17168 12161 -29329 -29329 -0.00069528 -0.00049527 -0.00011429 5.8757e+05 2024-05-08 11:48:10,194 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.168202 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 11:48:16,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 111.7 -16968 12243 -29210 -29210 -0.00032383 -0.0007048 -0.00057146 5.8782e+05 2024-05-08 11:48:32,675 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.160629 Performance: 63.027 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 11:48:39,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 111.03 -17036 12169 -29205 -29205 -0.00080005 -0.00038097 -0.00034288 5.8808e+05 2024-05-08 11:48:55,604 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.162530 Performance: 63.031 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 11:49:01,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 110.08 -17138 12065 -29203 -29203 -0.00063813 -0.00016191 -0.00085719 5.8837e+05 2024-05-08 11:49:16,700 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.156323 Performance: 63.037 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 11:49:22,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 110.8 -17130 12144 -29274 -29274 -0.0003524 -0.00057146 -0.00085719 5.8861e+05 2024-05-08 11:49:37,558 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.156472 Performance: 63.044 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 11:49:42,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 109.62 -17256 12014 -29270 -29270 -0.0007048 -0.00076195 -0.00047622 5.8885e+05 2024-05-08 11:49:58,312 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.152730 Performance: 63.051 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 11:50:05,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 110.8 -16987 12144 -29131 -29131 -0.00064766 -0.0003524 -0.00045717 5.891e+05 2024-05-08 11:50:20,397 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.150948 Performance: 63.056 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 11:50:26,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 110.06 -17329 12062 -29392 -29392 -0.00057146 -0.00068099 -0.00075242 5.8934e+05 2024-05-08 11:50:42,107 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.154007 Performance: 63.062 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 11:50:48,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 109.85 -17099 12040 -29139 -29139 -0.00053336 -0.00062861 0.00013334 5.8958e+05 2024-05-08 11:51:05,856 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.174895 Performance: 63.065 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 11:51:11,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 110.35 -16971 12095 -29066 -29066 -0.00010001 -0.0003905 -0.00026668 5.8985e+05 2024-05-08 11:51:26,324 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.153972 Performance: 63.072 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 11:51:41,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 110.4 -17265 12100 -29364 -29364 -0.00046669 -0.00087624 -0.0006667 5.901e+05 2024-05-08 11:51:56,662 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.163710 Performance: 63.069 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 11:52:04,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 109.55 -17297 12007 -29304 -29304 -0.00057146 -0.00030478 -0.00024763 5.9041e+05 2024-05-08 11:52:19,745 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.155427 Performance: 63.073 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 11:52:25,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 111.44 -16819 12214 -29034 -29034 -0.00040955 -0.00072385 -0.00057146 5.9069e+05 2024-05-08 11:52:39,617 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.147542 Performance: 63.081 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:52:47,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 111.38 -17081 12207 -29289 -29289 -0.00049527 -0.00087148 -0.0007048 5.9088e+05 2024-05-08 11:53:02,823 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.147148 Performance: 63.085 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:53:13,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 109.03 -17395 11949 -29345 -29345 -0.00062861 -0.00032383 -0.00041907 5.9114e+05 2024-05-08 11:53:29,190 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.151921 Performance: 63.086 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:53:35,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 108.55 -17316 11897 -29213 -29213 -0.00038097 -0.00025716 -0.00027621 5.9139e+05 2024-05-08 11:53:51,039 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.152153 Performance: 63.092 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:54:01,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 110.78 -17063 12141 -29204 -29204 -0.00053336 -0.00034288 -0.00025716 5.9165e+05 2024-05-08 11:54:17,483 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.162833 Performance: 63.093 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:54:24,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 110.18 -17163 12076 -29239 -29239 -0.00041907 -0.00040002 -0.00038097 5.9188e+05 2024-05-08 11:54:40,374 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.167548 Performance: 63.097 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 11:54:47,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 110.54 -16984 12116 -29099 -29099 -0.00072385 -0.00061908 -0.00057146 5.9215e+05 2024-05-08 11:55:02,321 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.164119 Performance: 63.102 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 11:55:08,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 110.9 -16984 12155 -29138 -29138 -0.00062861 -0.00081909 -0.00047622 5.9236e+05 2024-05-08 11:55:24,497 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.169890 Performance: 63.108 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 11:55:33,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 110.89 -17183 12154 -29337 -29337 -0.00049527 -0.00049527 -0.00051431 5.9262e+05 2024-05-08 11:55:49,984 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.160936 Performance: 63.110 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 11:55:55,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 111.19 -16982 12187 -29169 -29169 -0.00045717 -0.00072385 -0.00060956 5.9291e+05 2024-05-08 11:56:12,974 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.151678 Performance: 63.114 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 11:56:19,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 109.04 -17045 11951 -28996 -28996 -0.00049527 -0.00067623 -0.00080005 5.931e+05 2024-05-08 11:56:35,121 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.150133 Performance: 63.119 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 11:56:42,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 109.03 -17152 11949 -29101 -29101 -0.00036193 -0.00022858 -0.00049527 5.9338e+05 2024-05-08 11:56:57,978 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.150516 Performance: 63.124 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 11:57:04,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 109.22 -17116 11971 -29086 -29086 -0.00072385 -0.00019049 -0.00062861 5.9363e+05 2024-05-08 11:57:19,894 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.156962 Performance: 63.129 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 11:57:26,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 108.33 -17113 11873 -28986 -28986 -0.00064766 -0.00050479 -0.00030478 5.9393e+05 2024-05-08 11:57:42,299 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.160629 Performance: 63.134 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 11:57:48,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 111.2 -16817 12187 -29004 -29004 -0.00083814 -0.00064766 -0.00038097 5.9423e+05 2024-05-08 11:58:03,506 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.154116 Performance: 63.140 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 11:58:09,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 110.95 -16966 12160 -29127 -29127 -0.00064766 -0.00049527 -0.00087624 5.9439e+05 2024-05-08 11:58:25,025 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.149326 Performance: 63.146 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 11:58:29,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 110.27 -16886 12086 -28972 -28972 -0.00072385 -0.00041907 -0.00030478 5.9465e+05 2024-05-08 11:58:46,996 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.157795 Performance: 63.151 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 11:58:52,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 110.22 -16771 12080 -28851 -28851 -0.00043812 -0.000781 -0.00036193 5.9495e+05 2024-05-08 11:59:08,566 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.157532 Performance: 63.157 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 11:59:15,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 111.27 -16688 12195 -28882 -28882 -0.00043812 -0.00076195 -0.00036193 5.9519e+05 2024-05-08 11:59:29,842 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.160611 Performance: 63.163 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 11:59:33,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 110.57 -16640 12118 -28758 -28758 -0.00026668 -0.00053336 -0.00045717 5.954e+05 2024-05-08 11:59:50,466 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.147496 Performance: 63.170 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 11:59:55,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 107.57 -17218 11790 -29008 -29008 -0.00059051 -0.00019049 -0.00027621 5.9568e+05 2024-05-08 12:00:11,314 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.155306 Performance: 63.176 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 12:00:18,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 111.26 -16839 12194 -29034 -29034 -0.00064766 -0.00057146 -0.00062861 5.9597e+05 2024-05-08 12:00:33,122 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.147348 Performance: 63.182 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 12:00:41,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 109.39 -16976 11990 -28966 -28966 -0.00041907 -0.00022858 -0.00022858 5.9622e+05 2024-05-08 12:00:56,735 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.139030 Performance: 63.185 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 12:01:01,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 112.25 -17117 12302 -29420 -29420 -0.00049527 -0.00053336 -0.00055241 5.9647e+05 2024-05-08 12:01:17,213 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.150617 Performance: 63.192 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 12:01:24,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 107.45 -17394 11777 -29171 -29171 -0.00055241 -0.00070004 -0.00083814 5.9673e+05 2024-05-08 12:01:39,199 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.153890 Performance: 63.197 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 12:01:46,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 109.63 -16926 12016 -28941 -28941 -0.00068575 -0.0004286 -0.00057146 5.9705e+05 2024-05-08 12:02:01,242 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.139137 Performance: 63.203 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 12:02:07,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 109.66 -17069 12019 -29088 -29088 -0.00056194 -0.00080005 -0.00076195 5.9726e+05 2024-05-08 12:02:23,327 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.141700 Performance: 63.208 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 12:02:28,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 109.83 -16848 12038 -28886 -28886 -0.00019049 -0.00022858 -0.00051431 5.9758e+05 2024-05-08 12:02:44,307 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.151561 Performance: 63.214 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 12:02:50,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 110.01 -17310 12057 -29368 -29368 -0.00030478 -0.00060003 -0.00083814 5.9777e+05 2024-05-08 12:03:05,995 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.173031 Performance: 63.220 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 12:03:13,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 109.6 -17073 12012 -29085 -29085 -0.00069052 -0.00055241 -0.00059051 5.9804e+05 2024-05-08 12:03:28,650 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.147008 Performance: 63.224 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 12:03:36,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 109.77 -17103 12031 -29133 -29133 -0.00051431 -0.00056194 -0.00049527 5.983e+05 2024-05-08 12:03:51,988 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.152893 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 12:03:59,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 109.71 -16784 12024 -28808 -28808 -0.00057146 -0.00013334 -0.00041907 5.9855e+05 2024-05-08 12:04:15,763 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.164101 Performance: 63.232 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 12:04:21,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 110 -16967 12056 -29023 -29023 -0.00073337 -0.00040002 -0.00011429 5.9878e+05 2024-05-08 12:04:38,451 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.168877 Performance: 63.236 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 12:04:44,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 108.04 -16948 11841 -28789 -28789 -0.00057146 -0.00026668 -0.00040002 5.9906e+05 2024-05-08 12:05:01,552 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.169198 Performance: 63.240 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 12:05:07,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 110.94 -16936 12159 -29096 -29096 -0.00045717 -0.00053336 -0.00049527 5.9924e+05 2024-05-08 12:05:22,890 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.161768 Performance: 63.246 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 12:05:29,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 109.81 -16926 12035 -28961 -28961 -0.00062384 -0.00068575 -0.00065718 5.9955e+05 2024-05-08 12:05:45,207 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.157261 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 12:05:50,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 107.94 -16981 11830 -28811 -28811 -0.00029525 -0.00047622 -0.00044764 5.9984e+05 2024-05-08 12:06:07,807 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.157939 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 12:06:12,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 109.22 -17172 11971 -29142 -29142 -0.00015239 -0.00047622 -0.00060956 6.0004e+05 2024-05-08 12:06:28,735 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.162774 Performance: 63.262 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 12:06:37,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 111.5 -16864 12221 -29085 -29085 -0.00064766 -0.0007048 -0.00068575 6.0029e+05 2024-05-08 12:06:52,460 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.155367 Performance: 63.266 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 12:07:01,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 110.16 -17127 12074 -29201 -29201 -0.00049527 -0.00049527 -0.0004286 6.0053e+05 2024-05-08 12:07:17,179 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.154117 Performance: 63.268 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 12:07:21,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 109.21 -16811 11969 -28780 -28780 -0.00051431 -0.00064766 -0.00052384 6.0082e+05 2024-05-08 12:07:37,886 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.159286 Performance: 63.275 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 12:07:42,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 110.62 -17010 12124 -29134 -29134 -0.00045717 -0.00059051 -0.00068575 6.0104e+05 2024-05-08 12:07:58,231 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.159878 Performance: 63.282 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 12:08:01,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 111.08 -16999 12175 -29174 -29174 -0.00055241 -0.00057146 -0.000781 6.0124e+05 2024-05-08 12:08:18,848 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.150361 Performance: 63.288 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 12:08:24,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 108.74 -17311 11918 -29230 -29230 -0.00064766 -0.00065718 -0.00049527 6.0151e+05 2024-05-08 12:08:40,194 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.153888 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 12:08:46,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 107.63 -17438 11796 -29233 -29233 -0.00079052 -0.00060956 -0.00051431 6.0175e+05 2024-05-08 12:09:02,471 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.157589 Performance: 63.299 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 12:09:08,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 111.47 -16706 12218 -28923 -28923 -0.00080005 -0.00059051 -0.00060956 6.0203e+05 2024-05-08 12:09:23,628 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.159501 Performance: 63.305 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 12:09:33,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 110.2 -17080 12078 -29158 -29158 -0.00045717 -0.00032383 -0.00091434 6.0225e+05 2024-05-08 12:09:49,897 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.151757 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 12:09:57,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 109.53 -17135 12004 -29139 -29139 0.00015239 -0.00052384 -0.00089529 6.0257e+05 2024-05-08 12:10:13,517 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.153962 Performance: 63.310 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 12:10:19,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 110.93 -16945 12158 -29104 -29104 -0.00068575 -0.00062861 -0.00041907 6.028e+05 2024-05-08 12:10:36,910 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.145334 Performance: 63.314 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 12:10:42,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 111.23 -17125 12191 -29316 -29316 -0.00059051 -0.00040002 -0.00055241 6.0311e+05 2024-05-08 12:10:59,334 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.155255 Performance: 63.318 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 12:11:05,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 111.5 -16900 12220 -29120 -29120 -0.00057146 -0.00091434 -0.00043812 6.0334e+05 2024-05-08 12:11:20,972 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.150668 Performance: 63.324 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 12:11:27,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 110.03 -17228 12059 -29287 -29287 -0.00011429 -0.000781 -0.00032383 6.0356e+05 2024-05-08 12:11:42,428 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.150594 Performance: 63.330 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 12:11:48,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 110.43 -17224 12103 -29327 -29327 -0.00030478 -0.00040002 -0.0007429 6.0386e+05 2024-05-08 12:12:03,634 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.147098 Performance: 63.336 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 12:12:09,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 110.16 -17115 12074 -29188 -29188 -0.0006667 -0.00030478 -0.00038097 6.0412e+05 2024-05-08 12:12:25,027 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.152083 Performance: 63.341 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 12:12:32,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 110.92 -16945 12157 -29103 -29103 -0.00072385 -0.00052384 -0.00024763 6.0441e+05 2024-05-08 12:12:48,624 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.144408 Performance: 63.345 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 12:12:54,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 109.34 -17115 11983 -29098 -29098 -0.00055241 -0.00034288 -0.0003905 6.0466e+05 2024-05-08 12:13:09,333 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.157154 Performance: 63.351 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 12:13:16,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 111.49 -16818 12220 -29037 -29037 -0.00064766 -0.00045717 -0.00034288 6.0488e+05 2024-05-08 12:13:31,778 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.151816 Performance: 63.356 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 12:13:36,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 108.91 -17191 11937 -29129 -29129 -0.00049527 -0.00093339 -0.00030478 6.0512e+05 2024-05-08 12:13:52,256 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.146775 Performance: 63.363 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 12:13:59,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 110.48 -16931 12109 -29040 -29040 -0.00049527 -0.00038097 -0.0003143 6.0544e+05 2024-05-08 12:14:15,740 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.150279 Performance: 63.367 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 12:14:22,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 109.81 -17321 12036 -29357 -29357 -0.00053336 -0.00080005 -0.00060956 6.0558e+05 2024-05-08 12:14:38,324 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.150510 Performance: 63.371 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 12:14:47,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 110.17 -16978 12074 -29052 -29052 -0.00062861 -0.00043812 -0.00083814 6.0589e+05 2024-05-08 12:15:04,771 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.152736 Performance: 63.372 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 12:15:10,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 108.74 -17045 11918 -28963 -28963 -0.000781 -0.00068575 -0.00047622 6.0618e+05 2024-05-08 12:15:27,427 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.158129 Performance: 63.377 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 12:15:32,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 108.85 -17400 11930 -29330 -29330 -0.00049527 -0.00022858 -0.00024763 6.0636e+05 2024-05-08 12:15:48,435 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.147377 Performance: 63.383 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 12:15:52,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 109.99 -17100 12055 -29156 -29156 -0.00060003 -0.00028573 -0.00081909 6.066e+05 2024-05-08 12:16:10,578 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.167046 Performance: 63.388 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 12:16:16,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 109.8 -17039 12035 -29074 -29074 -0.00045717 -0.00041907 -0.00046669 6.0687e+05 2024-05-08 12:16:32,149 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.157562 Performance: 63.393 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 12:16:37,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 110.6 -17024 12122 -29146 -29146 -0.00047622 -0.00064766 -0.00027621 6.0716e+05 2024-05-08 12:16:53,401 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.163779 Performance: 63.399 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 12:16:59,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 109.42 -17260 11993 -29253 -29253 -0.00034288 -0.0006667 -0.00080005 6.0733e+05 2024-05-08 12:17:14,593 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.154493 Performance: 63.405 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 12:17:20,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 110.25 -17129 12083 -29212 -29212 -0.00093339 -0.00036193 -0.00058099 6.0758e+05 2024-05-08 12:17:36,015 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.177985 Performance: 63.411 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 12:17:41,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 108.32 -17566 11872 -29438 -29438 -0.00064766 -0.00083814 -0.00077147 6.0783e+05 2024-05-08 12:17:57,110 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.155567 Performance: 63.417 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 12:18:04,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 110.42 -17070 12102 -29172 -29172 -0.00049527 -0.00083814 -0.00041907 6.0818e+05 2024-05-08 12:18:20,780 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.171535 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 12:18:26,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 110.63 -17160 12125 -29285 -29285 -0.00069528 -0.00053336 -0.00060956 6.0839e+05 2024-05-08 12:18:42,588 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.168384 Performance: 63.426 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 12:18:46,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 108.42 -17525 11883 -29408 -29408 -0.00072385 -0.00047622 -0.00057146 6.0859e+05 2024-05-08 12:19:02,909 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.146418 Performance: 63.432 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 12:19:08,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 108.93 -17161 11939 -29100 -29100 -0.0007429 -0.00080005 -0.00057146 6.0891e+05 2024-05-08 12:19:24,194 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.154256 Performance: 63.438 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 12:19:28,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 109.61 -17185 12013 -29198 -29198 -0.00051431 -0.00041431 -0.00051431 6.0912e+05 2024-05-08 12:19:45,055 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.152153 Performance: 63.444 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 12:19:50,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 109.62 -17377 12014 -29391 -29391 -7.6195e-05 -0.00051431 -0.00037145 6.0938e+05 2024-05-08 12:20:05,849 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.162904 Performance: 63.451 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 12:20:10,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 109.98 -17185 12054 -29239 -29239 -0.00071433 -0.00038097 -0.00051431 6.0966e+05 2024-05-08 12:20:27,833 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.151194 Performance: 63.456 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 12:20:34,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 111.41 -17007 12211 -29218 -29218 -0.00024763 -0.00029525 -0.00083814 6.0989e+05 2024-05-08 12:20:50,467 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.153744 Performance: 63.460 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 12:20:59,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 109.39 -17174 11989 -29163 -29163 -0.00076195 -0.00083814 -0.00068575 6.1018e+05 2024-05-08 12:21:16,593 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.168463 Performance: 63.461 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 12:21:27,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 109.99 -17050 12055 -29105 -29105 -0.00051431 -0.00034288 -0.00050479 6.104e+05 2024-05-08 12:21:43,415 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.154973 Performance: 63.462 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 12:21:51,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 110.17 -17036 12075 -29111 -29111 -0.00047622 -0.00049527 -0.00019049 6.1065e+05 2024-05-08 12:22:07,467 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.166556 Performance: 63.465 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 12:22:14,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 110.02 -17229 12058 -29287 -29287 -0.00076195 -0.00060956 -0.00068575 6.109e+05 2024-05-08 12:22:29,955 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.160246 Performance: 63.469 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 12:22:34,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 111.63 -17073 12235 -29308 -29308 -0.00030478 -0.00045717 -0.00060956 6.1118e+05 2024-05-08 12:22:51,109 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.151281 Performance: 63.475 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 12:22:56,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 108.88 -17455 11933 -29388 -29388 -0.00013334 -0.00036193 -0.000781 6.1143e+05 2024-05-08 12:23:12,140 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.154211 Performance: 63.481 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 12:23:18,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 109.43 -17178 11993 -29172 -29172 -0.00080005 -0.00068575 -0.00076195 6.1176e+05 2024-05-08 12:23:34,141 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.158421 Performance: 63.487 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 12:23:40,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 109.67 -17309 12020 -29330 -29330 -0.00030478 -0.00091434 -0.00025716 6.1202e+05 2024-05-08 12:23:55,028 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.155131 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 12:24:01,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 110.3 -16959 12089 -29048 -29048 -0.00072385 -0.00036193 -0.00053336 6.123e+05 2024-05-08 12:24:16,961 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.161273 Performance: 63.498 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:24:22,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 110.99 -16969 12165 -29134 -29134 -0.00054289 -0.00065718 -0.00027621 6.1257e+05 2024-05-08 12:24:38,549 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.151256 Performance: 63.503 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:24:44,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 109.41 -17270 11992 -29261 -29261 -0.00061908 -0.00080005 -0.0006667 6.128e+05 2024-05-08 12:25:01,568 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:01.363022 Performance: 63.507 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:25:07,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 109.23 -17371 11972 -29343 -29343 -0.00053336 -0.00068575 -0.0006667 6.13e+05 2024-05-08 12:25:23,117 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.147281 Performance: 63.513 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 12:25:29,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 109.62 -16855 12014 -28869 -28869 -0.00076195 -0.00040002 -0.00089529 6.1335e+05 2024-05-08 12:25:48,081 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.155913 Performance: 63.515 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 12:25:54,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 110.04 -16966 12061 -29026 -29026 -0.00045717 -0.00068575 -0.0007048 6.1359e+05 2024-05-08 12:26:11,348 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.168566 Performance: 63.519 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 12:26:15,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 109.53 -16888 12005 -28892 -28892 -0.00060956 -0.00045717 -0.00063813 6.1382e+05 2024-05-08 12:26:32,583 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.168815 Performance: 63.525 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 12:26:37,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 110.73 -16833 12136 -28969 -28969 -0.00055241 -0.00055241 -0.00099053 6.1409e+05 2024-05-08 12:26:53,865 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.172300 Performance: 63.530 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 12:27:00,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 109.87 -17104 12042 -29146 -29146 -0.00039526 -0.00071433 -0.00064766 6.1431e+05 2024-05-08 12:27:14,321 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.133471 Performance: 63.537 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 12:27:22,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 110.85 -16861 12150 -29011 -29011 -0.00038097 -0.00087624 -0.00076195 6.1456e+05 2024-05-08 12:27:38,042 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.141008 Performance: 63.540 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 12:27:44,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 108.81 -17276 11925 -29201 -29201 -0.00053336 -0.00023811 -0.00046193 6.1481e+05 2024-05-08 12:27:59,710 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.139181 Performance: 63.546 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 12:28:04,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 109.54 -16930 12006 -28936 -28936 -0.00032383 -0.00034288 -0.00026668 6.1513e+05 2024-05-08 12:28:20,118 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.140933 Performance: 63.552 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 12:28:25,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 108.61 -17168 11903 -29072 -29072 -0.00032383 -0.00030478 -0.00028573 6.1535e+05 2024-05-08 12:28:41,617 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.155960 Performance: 63.558 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 12:28:48,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 108.86 -17202 11931 -29133 -29133 -0.00045717 -0.00011429 -0.00044764 6.1565e+05 2024-05-08 12:29:04,348 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.141202 Performance: 63.562 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 12:29:12,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 109.73 -16706 12027 -28733 -28733 -0.00030478 -0.0003905 -0.00056194 6.1592e+05 2024-05-08 12:29:28,305 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.144356 Performance: 63.565 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 12:29:33,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 110.77 -16976 12140 -29117 -29117 -0.00064766 -0.00062384 -0.00068575 6.1611e+05 2024-05-08 12:29:50,061 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.156490 Performance: 63.571 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 12:29:56,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 110.17 -16968 12075 -29043 -29043 -0.00049527 -0.0007048 -0.00030478 6.1641e+05 2024-05-08 12:30:12,355 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.161536 Performance: 63.575 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 12:30:18,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 108.61 -17292 11904 -29197 -29197 -0.00053336 -0.00060956 -0.00055241 6.1663e+05 2024-05-08 12:30:33,229 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.154487 Performance: 63.581 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 12:30:37,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 110.24 -16987 12082 -29070 -29070 -0.00083814 -0.000781 -0.00049527 6.1693e+05 2024-05-08 12:30:56,781 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.156258 Performance: 63.585 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 12:31:04,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 110.15 -17096 12073 -29169 -29169 -0.00019049 -0.00053336 -0.00072385 6.1717e+05 2024-05-08 12:31:20,575 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.162303 Performance: 63.588 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 12:31:26,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 109.3 -17020 11980 -29000 -29000 -0.00060956 -0.00059051 -0.00062861 6.1742e+05 2024-05-08 12:31:42,118 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.162866 Performance: 63.594 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 12:31:47,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 110.64 -17112 12126 -29238 -29238 -0.00049527 -0.00041907 -0.00026668 6.1768e+05 2024-05-08 12:32:03,236 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.161467 Performance: 63.600 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:32:09,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 112.41 -17125 12320 -29445 -29445 -0.00038097 -0.00059051 -0.00071433 6.1788e+05 2024-05-08 12:32:25,148 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.165287 Performance: 63.605 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:32:29,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 109.51 -17216 12003 -29219 -29219 -0.00065718 -0.00034288 -0.00072385 6.182e+05 2024-05-08 12:32:46,232 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.157761 Performance: 63.610 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:32:51,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 109.42 -17122 11992 -29114 -29114 -0.00076195 -0.00038097 -0.00038097 6.1844e+05 2024-05-08 12:33:07,444 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.161243 Performance: 63.616 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:33:19,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 110.85 -16954 12149 -29103 -29103 -0.00069528 -0.00053336 -0.00028573 6.1873e+05 2024-05-08 12:33:35,180 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.162476 Performance: 63.616 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:33:40,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 111.1 -16893 12176 -29070 -29070 -0.00050479 -0.00047622 -0.00052384 6.1899e+05 2024-05-08 12:33:55,806 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.156801 Performance: 63.622 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 12:33:59,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 109.88 -17077 12043 -29119 -29119 -0.00058099 -0.00017144 -0.00051431 6.1922e+05 2024-05-08 12:34:17,276 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.166716 Performance: 63.627 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 12:34:25,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 110.61 -17025 12123 -29147 -29147 -0.00059051 -0.00049527 -7.6195e-05 6.1952e+05 2024-05-08 12:34:40,080 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.161681 Performance: 63.632 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 12:34:46,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 110.39 -17017 12098 -29115 -29115 -0.00022858 -0.00018096 -0.00054289 6.1972e+05 2024-05-08 12:35:00,435 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.154299 Performance: 63.638 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 12:35:05,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 109.37 -17216 11987 -29203 -29203 -0.00060956 -0.0003905 -0.00041907 6.2005e+05 2024-05-08 12:35:20,930 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.145237 Performance: 63.645 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 12:35:33,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 111.52 -16858 12222 -29080 -29080 -0.00076195 -0.00068099 -0.00067623 6.2035e+05 2024-05-08 12:35:50,324 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.158479 Performance: 63.643 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 12:35:57,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 110.23 -16993 12081 -29074 -29074 -0.00021906 -0.00034288 -0.00040002 6.2052e+05 2024-05-08 12:36:13,441 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.156143 Performance: 63.646 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 12:36:20,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 107.82 -17478 11817 -29296 -29296 -0.00067623 -0.00053336 -0.00064766 6.2081e+05 2024-05-08 12:36:35,862 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.177574 Performance: 63.651 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 12:36:42,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 109.29 -17118 11979 -29097 -29097 -0.00081909 -7.6195e-05 -0.00072385 6.2109e+05 2024-05-08 12:36:57,618 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.156037 Performance: 63.656 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 12:37:04,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 109.27 -17176 11976 -29152 -29152 -0.0004286 -0.00019049 -0.00057146 6.213e+05 2024-05-08 12:37:20,595 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.155144 Performance: 63.660 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 12:37:26,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 110.34 -17062 12093 -29155 -29155 -0.00045717 -0.00048574 -0.00034288 6.2154e+05 2024-05-08 12:37:41,139 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.157461 Performance: 63.667 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 12:37:45,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 109.66 -17349 12019 -29367 -29367 -0.00038097 -0.00087624 -0.00045717 6.2179e+05 2024-05-08 12:38:01,416 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.162878 Performance: 63.673 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 12:38:06,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 110.64 -17252 12126 -29378 -29378 -0.00046669 -0.0007048 -0.00053336 6.2203e+05 2024-05-08 12:38:22,020 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.153730 Performance: 63.679 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 12:38:27,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 109.81 -17553 12035 -29587 -29587 -0.00041907 -0.00076195 -0.00034288 6.2224e+05 2024-05-08 12:38:42,600 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.155576 Performance: 63.686 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 12:38:49,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 109.6 -17367 12013 -29380 -29380 -0.00041907 -0.00049527 -0.00080481 6.2252e+05 2024-05-08 12:39:05,411 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.158529 Performance: 63.690 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 12:39:10,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 111.94 -17113 12269 -29382 -29382 -0.00032383 -0.00087624 -0.000781 6.2281e+05 2024-05-08 12:39:26,566 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.150790 Performance: 63.696 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 12:39:34,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 110.03 -17012 12059 -29071 -29071 -0.00030478 -0.00026668 -0.0007429 6.2306e+05 2024-05-08 12:39:49,613 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.154515 Performance: 63.700 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 12:39:55,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 109.47 -17390 11998 -29388 -29388 -0.00030478 -0.00064766 -0.00072385 6.2327e+05 2024-05-08 12:40:11,227 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.155984 Performance: 63.705 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:40:16,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 109.72 -17100 12026 -29125 -29125 -0.00041907 -0.00075719 -0.00036193 6.2359e+05 2024-05-08 12:40:31,891 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.143281 Performance: 63.711 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:40:38,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 109.45 -17248 11996 -29244 -29244 -0.00083814 -0.00045717 -0.00053336 6.2381e+05 2024-05-08 12:40:54,524 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.136096 Performance: 63.715 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:40:58,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 109.26 -17123 11975 -29098 -29098 -0.00064766 -0.0007048 -0.00030478 6.241e+05 2024-05-08 12:41:17,692 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.154340 Performance: 63.719 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:41:23,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 108.99 -17213 11945 -29158 -29158 -0.00026668 -0.00045717 -0.00015239 6.2437e+05 2024-05-08 12:41:38,542 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.146181 Performance: 63.725 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:41:43,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 108.23 -17045 11862 -28907 -28907 -0.00076195 -0.00089529 -0.00040002 6.2466e+05 2024-05-08 12:41:59,472 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.149421 Performance: 63.731 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:42:05,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 111.13 -17020 12180 -29200 -29200 9.5243e-06 -0.00020954 -0.00022858 6.2488e+05 2024-05-08 12:42:21,423 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.150996 Performance: 63.736 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:42:26,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 111.06 -16831 12173 -29003 -29003 -0.00026668 -0.00038097 -0.00072385 6.252e+05 2024-05-08 12:42:42,194 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.146676 Performance: 63.742 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 12:42:47,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 109.93 -16969 12049 -29018 -29018 -0.00049527 -0.00053336 -0.00032383 6.2544e+05 2024-05-08 12:43:03,653 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.150153 Performance: 63.748 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 12:43:10,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 111.21 -16838 12188 -29026 -29026 -0.0007048 -0.00032383 -0.0003905 6.2572e+05 2024-05-08 12:43:26,393 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.156838 Performance: 63.752 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 12:43:30,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 111.34 -16686 12203 -28889 -28889 -0.00075242 -0.00041907 -0.00087624 6.2598e+05 2024-05-08 12:43:47,572 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.155545 Performance: 63.758 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:43:54,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 109.83 -16957 12038 -28995 -28995 -0.00068575 -0.00060956 -0.00051431 6.2619e+05 2024-05-08 12:44:10,057 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.162249 Performance: 63.762 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:44:17,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 110.48 -17016 12108 -29125 -29125 -0.00050479 -0.00020954 -0.00038097 6.2638e+05 2024-05-08 12:44:33,373 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.156899 Performance: 63.766 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:44:39,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 110.3 -17047 12088 -29135 -29135 -0.00022858 -0.00099053 -0.00026668 6.2665e+05 2024-05-08 12:44:55,331 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.150922 Performance: 63.771 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:45:00,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 108.81 -17316 11926 -29243 -29243 -0.00051431 -0.00060956 -0.00038097 6.2686e+05 2024-05-08 12:45:17,544 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.170262 Performance: 63.775 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:45:27,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 110.7 -16978 12132 -29110 -29110 -0.00049527 -0.00057146 -0.00062861 6.2712e+05 2024-05-08 12:45:44,938 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.163992 Performance: 63.775 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:45:50,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 110.82 -16989 12146 -29135 -29135 -0.00080005 -0.00046669 -0.00033335 6.2743e+05 2024-05-08 12:46:07,348 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.171968 Performance: 63.780 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:46:14,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 110.9 -16567 12154 -28721 -28721 -0.00053336 -0.00099053 -0.00034288 6.2768e+05 2024-05-08 12:46:30,402 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.161149 Performance: 63.783 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:46:34,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 108.7 -17324 11913 -29237 -29237 -0.00053336 -0.00064766 -0.00068575 6.2793e+05 2024-05-08 12:46:51,333 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.163650 Performance: 63.789 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 12:47:04,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 110 -17267 12056 -29323 -29323 -0.00053336 -0.00081909 -0.00038097 6.282e+05 2024-05-08 12:47:20,205 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.156960 Performance: 63.788 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:47:26,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 108.97 -17580 11943 -29523 -29523 -0.00038097 -0.00027621 -0.00062861 6.2846e+05 2024-05-08 12:47:41,503 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.153657 Performance: 63.793 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 12:47:47,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 108.66 -17218 11909 -29127 -29127 -0.00057146 -0.00083814 -0.00051431 6.2876e+05 2024-05-08 12:48:02,480 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.153517 Performance: 63.799 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 12:48:08,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 108.28 -17417 11868 -29285 -29285 -0.00041907 -0.00046669 -0.00060956 6.2894e+05 2024-05-08 12:48:25,210 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.160945 Performance: 63.803 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 12:48:32,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 111.03 -16929 12169 -29098 -29098 -0.00022858 -0.00057146 -0.0006667 6.2927e+05 2024-05-08 12:48:48,136 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.159389 Performance: 63.807 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 12:48:53,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 109.38 -17319 11989 -29308 -29308 -0.00043812 -0.00038097 -0.00053336 6.2945e+05 2024-05-08 12:49:13,272 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.159502 Performance: 63.809 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 12:49:20,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 108.04 -17269 11842 -29111 -29111 -0.0007048 -0.00041907 -0.0006667 6.2974e+05 2024-05-08 12:49:36,056 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.167202 Performance: 63.813 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 12:49:41,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 110.63 -17011 12125 -29136 -29136 -0.00053336 -0.00038097 -0.00051431 6.2998e+05 2024-05-08 12:49:57,611 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.163587 Performance: 63.818 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 12:50:04,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 110.21 -17086 12079 -29165 -29165 -0.00034288 -0.00048098 -0.00036193 6.3024e+05 2024-05-08 12:50:19,832 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.163798 Performance: 63.823 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 12:50:26,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 110.53 -16880 12114 -28994 -28994 -0.00060956 -0.00022858 -0.00036193 6.3053e+05 2024-05-08 12:50:43,862 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.158264 Performance: 63.826 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 12:50:49,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 108.47 -17101 11889 -28990 -28990 -0.00057146 -0.00045717 -0.00038097 6.308e+05 2024-05-08 12:51:04,915 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.167698 Performance: 63.832 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 12:51:10,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 109.5 -16701 12001 -28703 -28703 -0.0006667 -0.00054765 -0.00017144 6.3108e+05 2024-05-08 12:51:25,685 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.154893 Performance: 63.838 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 12:51:30,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 110 -16835 12056 -28890 -28890 -0.00049527 -0.00067623 -0.00060956 6.3133e+05 2024-05-08 12:51:45,948 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.189980 Performance: 63.844 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 12:51:49,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 110.23 -16801 12081 -28881 -28881 -0.00024763 -0.00036193 -0.00011429 6.316e+05 2024-05-08 12:52:06,102 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.165294 Performance: 63.851 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 12:52:10,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 111.09 -16541 12176 -28716 -28716 -0.00091434 -0.00028573 -0.00068575 6.3185e+05 2024-05-08 12:52:25,628 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.153987 Performance: 63.858 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 12:52:30,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 110.33 -16905 12092 -28997 -28997 -0.00068575 -0.00053336 -0.00060956 6.3207e+05 2024-05-08 12:52:45,372 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.137865 Performance: 63.865 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 12:52:54,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 110.69 -16646 12132 -28778 -28778 -0.00041907 -0.0006667 -0.00038097 6.3235e+05 2024-05-08 12:53:09,493 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.152974 Performance: 63.868 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 12:53:15,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 111.01 -16908 12167 -29075 -29075 -0.00029525 -0.00038097 -0.00030478 6.3257e+05 2024-05-08 12:53:30,412 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.136724 Performance: 63.874 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 12:53:36,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 107.98 -17006 11835 -28841 -28841 -0.00046669 -0.00076195 -0.00060956 6.3288e+05 2024-05-08 12:53:51,779 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.144456 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:53:57,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 109.8 -17000 12034 -29034 -29034 -0.00055241 -0.00052384 -0.00053336 6.3311e+05 2024-05-08 12:54:12,649 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.155034 Performance: 63.885 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:54:18,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 109.32 -17155 11982 -29137 -29137 -0.00064766 -0.00072385 -0.00018572 6.3334e+05 2024-05-08 12:54:34,598 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.149772 Performance: 63.890 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:54:41,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 109.52 -16940 12004 -28944 -28944 -0.0007048 -0.00083814 -0.00041907 6.3364e+05 2024-05-08 12:54:56,491 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.155525 Performance: 63.895 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:55:03,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 109.44 -16943 11995 -28938 -28938 -0.00057146 -0.00030478 -0.00057146 6.3382e+05 2024-05-08 12:55:20,554 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.147381 Performance: 63.898 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:55:26,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 109.7 -16962 12023 -28985 -28985 -0.00049527 -0.0010667 -0.00019049 6.3415e+05 2024-05-08 12:55:42,434 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.149396 Performance: 63.902 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:55:48,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 109.02 -17059 11949 -29008 -29008 0.00015239 -0.00019049 -0.00025716 6.3437e+05 2024-05-08 12:56:04,829 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.161550 Performance: 63.907 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:56:13,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 111.32 -16601 12201 -28802 -28802 -0.00040002 -0.00091434 -0.00045717 6.3461e+05 2024-05-08 12:56:29,475 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.147407 Performance: 63.909 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:56:36,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 111.18 -16854 12185 -29039 -29039 -0.00041907 -0.00053336 -0.00060956 6.3483e+05 2024-05-08 12:56:53,760 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.156524 Performance: 63.912 ns/day 0.376 hours/ns 3.699 steps/s 2024-05-08 12:57:00,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 109.81 -17081 12035 -29116 -29116 1.9049e-05 -0.00032383 -0.00050479 6.3508e+05 2024-05-08 12:57:16,166 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.153240 Performance: 63.916 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 12:57:21,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 109.88 -16806 12043 -28848 -28848 -0.00033335 -0.0006667 -0.00044764 6.3534e+05 2024-05-08 12:57:37,242 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.163677 Performance: 63.922 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 12:57:44,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 109.55 -17210 12007 -29217 -29217 -0.00041907 -0.00060956 -0.0006667 6.3562e+05 2024-05-08 12:57:59,407 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.158117 Performance: 63.926 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 12:58:06,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 110.08 -16831 12065 -28896 -28896 -0.00059051 -0.00080005 -0.00045717 6.3588e+05 2024-05-08 12:58:20,582 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.150377 Performance: 63.932 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:58:37,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 111.18 -16995 12185 -29180 -29180 -0.00038097 -0.00026668 -0.00053336 6.3608e+05 2024-05-08 12:58:53,045 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.147827 Performance: 63.927 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 12:59:00,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 109.72 -16739 12025 -28764 -28764 -0.00093339 -0.00083814 -0.00043812 6.364e+05 2024-05-08 12:59:17,142 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.149478 Performance: 63.930 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:59:25,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 109.99 -17123 12055 -29178 -29178 -0.00080005 -0.00055241 -0.00076195 6.3659e+05 2024-05-08 12:59:41,086 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.165474 Performance: 63.933 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:59:50,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 110.5 -16960 12111 -29072 -29072 -0.00030478 -0.00049527 -0.00041907 6.3685e+05 2024-05-08 13:00:06,448 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.148774 Performance: 63.934 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 13:00:12,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 109.87 -17089 12042 -29132 -29132 -0.0004286 -0.00038097 -0.00085243 6.3708e+05 2024-05-08 13:00:27,846 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.156992 Performance: 63.939 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 13:00:34,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 109.23 -17321 11972 -29292 -29292 -0.00083814 -0.00041907 -0.0004286 6.3731e+05 2024-05-08 13:00:50,275 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.157469 Performance: 63.944 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 13:00:56,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 108.87 -16929 11932 -28861 -28861 -0.00038097 -0.00013334 -0.00075242 6.3758e+05 2024-05-08 13:01:12,122 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.152519 Performance: 63.949 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:01:18,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 108.27 -17230 11867 -29097 -29097 -0.00083814 -0.00028573 -0.00019049 6.3781e+05 2024-05-08 13:01:34,436 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.164230 Performance: 63.953 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:01:39,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 109.96 -16994 12052 -29046 -29046 0 -0.00045717 -0.00045717 6.381e+05 2024-05-08 13:01:55,563 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.170136 Performance: 63.959 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:02:12,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 111.5 -16723 12220 -28943 -28943 -0.00034288 -0.00038097 -0.00034288 6.3835e+05 2024-05-08 13:02:29,742 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.169105 Performance: 63.952 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:02:36,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 109.12 -16909 11960 -28869 -28869 -0.00032383 -0.00047622 -0.00045717 6.3853e+05 2024-05-08 13:02:52,068 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.159255 Performance: 63.956 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:02:56,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 109.06 -16879 11954 -28833 -28833 -0.00051431 -0.00044764 -0.00067623 6.3881e+05 2024-05-08 13:03:14,431 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.163595 Performance: 63.961 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:03:20,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 108.59 -17167 11901 -29069 -29069 -0.00019049 -0.0007048 -0.00036193 6.3908e+05 2024-05-08 13:03:36,137 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.161463 Performance: 63.966 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 13:03:53,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 111.2 -16678 12187 -28866 -28866 -0.00019049 -0.00064766 -0.00075242 6.3931e+05 2024-05-08 13:04:09,397 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.151869 Performance: 63.960 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 13:04:16,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 109.98 -16871 12053 -28925 -28925 -0.00040002 -0.00060956 -0.00026668 6.3955e+05 2024-05-08 13:04:32,620 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.148264 Performance: 63.964 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 13:04:39,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 110.48 -16895 12109 -29004 -29004 -0.00019049 -0.00026668 -0.00087624 6.398e+05 2024-05-08 13:04:54,972 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.153255 Performance: 63.968 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 13:05:01,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 110.51 -16789 12112 -28901 -28901 -0.00072385 -0.00052384 -0.00060956 6.4002e+05 2024-05-08 13:05:16,447 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.156321 Performance: 63.973 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 13:05:23,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 109.39 -16891 11989 -28880 -28880 -0.00023811 -0.00062861 -0.00057146 6.4029e+05 2024-05-08 13:05:39,836 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.152566 Performance: 63.977 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 13:05:46,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 109.36 -16902 11986 -28888 -28888 -0.00027621 -0.00058099 -0.00072385 6.4051e+05 2024-05-08 13:06:02,598 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.145222 Performance: 63.981 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 13:06:09,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 111.48 -16727 12218 -28945 -28945 -0.00038097 -0.00034288 -0.00041907 6.408e+05 2024-05-08 13:06:25,599 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.148102 Performance: 63.984 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 13:06:36,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 110.17 -16824 12075 -28899 -28899 -0.00038097 -0.00024763 -0.00040002 6.4101e+05 2024-05-08 13:06:53,069 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.149743 Performance: 63.984 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 13:07:00,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 111.03 -16903 12169 -29072 -29072 -0.00030478 -0.00030478 -0.00076195 6.4124e+05 2024-05-08 13:07:15,593 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.150089 Performance: 63.988 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 13:07:22,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 111.37 -16787 12207 -28993 -28993 -0.00016191 -0.00028573 -0.00060956 6.4155e+05 2024-05-08 13:07:38,170 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.160911 Performance: 63.992 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 13:07:44,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 109.51 -16878 12003 -28880 -28880 -0.00049527 -0.00016191 -0.00045717 6.4179e+05 2024-05-08 13:08:00,823 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.155992 Performance: 63.997 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:08:06,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 108.3 -16885 11869 -28754 -28754 -0.00049527 -0.00034288 -0.00055241 6.421e+05 2024-05-08 13:08:22,863 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.166235 Performance: 64.001 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:08:32,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 110.14 -17103 12071 -29174 -29174 -0.00043812 -0.00047622 -0.00090481 6.4232e+05 2024-05-08 13:08:48,155 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.162732 Performance: 64.003 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:08:54,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 108.99 -17215 11946 -29161 -29161 -0.00045717 -0.00057146 -0.00082862 6.4254e+05 2024-05-08 13:09:09,314 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.148544 Performance: 64.008 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:09:15,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 109.78 -17226 12032 -29258 -29258 -0.00072385 -0.00059527 -0.00030478 6.4276e+05 2024-05-08 13:09:31,457 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.156686 Performance: 64.013 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:09:38,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 110.24 -16870 12083 -28953 -28953 -0.00045717 -0.00072385 -0.0003905 6.4304e+05 2024-05-08 13:09:54,235 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.152763 Performance: 64.017 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:10:01,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 108.48 -17202 11889 -29091 -29091 -0.0003143 -0.00060003 -0.00053336 6.4331e+05 2024-05-08 13:10:17,028 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.151481 Performance: 64.021 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:10:23,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 110.27 -16886 12086 -28972 -28972 -0.00043812 -0.00060956 -0.00072385 6.4353e+05 2024-05-08 13:10:39,404 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.151328 Performance: 64.025 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:10:46,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 109.06 -17167 11953 -29120 -29120 -0.00057146 -0.00047622 -0.00036193 6.4379e+05 2024-05-08 13:11:02,002 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.155682 Performance: 64.029 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:11:07,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 109.65 -17122 12017 -29139 -29139 -0.00038097 -0.00057146 -0.00083814 6.4401e+05 2024-05-08 13:11:23,020 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.144165 Performance: 64.035 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:11:29,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 110.27 -16946 12085 -29032 -29032 -0.00060003 -0.00034288 -0.00040478 6.4428e+05 2024-05-08 13:11:45,457 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.136707 Performance: 64.039 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:12:02,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 109.39 -17283 11989 -29272 -29272 -0.00041907 -0.00080005 -0.00030478 6.4447e+05 2024-05-08 13:12:18,063 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.152577 Performance: 64.034 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:12:31,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 109.44 -17201 11994 -29195 -29195 -0.00040002 -0.00024763 -0.00038097 6.4477e+05 2024-05-08 13:12:47,629 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.156288 Performance: 64.031 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:12:55,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 109.64 -17052 12017 -29069 -29069 -0.0006667 -0.0006667 -0.00053336 6.4503e+05 2024-05-08 13:13:10,474 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.155734 Performance: 64.035 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:13:48,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 109.64 -17268 12017 -29285 -29285 -0.00027144 -0.00049527 -0.00062861 6.4533e+05 2024-05-08 13:14:04,060 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.148215 Performance: 64.010 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:14:16,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 111.72 -16623 12245 -28868 -28868 -0.00062861 -0.00017144 -0.00047622 6.4557e+05 2024-05-08 13:14:32,031 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.152478 Performance: 64.009 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:14:41,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 111.94 -17079 12269 -29348 -29348 -0.00045717 -0.00059051 -0.00024763 6.4581e+05 2024-05-08 13:14:56,114 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.161953 Performance: 64.012 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 13:15:02,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 109.4 -17311 11991 -29302 -29302 -0.00026668 -0.00099053 -0.00080005 6.4607e+05 2024-05-08 13:15:18,037 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.162056 Performance: 64.017 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:15:22,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 111.12 -16976 12179 -29155 -29155 -0.00044764 -0.00072385 -0.00048098 6.4631e+05 2024-05-08 13:15:39,951 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.154198 Performance: 64.022 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:15:47,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 110.78 -16938 12141 -29079 -29079 -0.00038097 -0.00014763 -0.0007429 6.4658e+05 2024-05-08 13:16:03,124 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.151799 Performance: 64.025 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:16:10,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 109.99 -17188 12055 -29243 -29243 -0.00045717 -0.00038097 -0.00076195 6.4682e+05 2024-05-08 13:16:25,568 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.156889 Performance: 64.030 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 13:16:33,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 109.69 -17047 12023 -29070 -29070 -0.0006667 -0.00045717 -0.00068575 6.4708e+05 2024-05-08 13:16:49,107 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.156299 Performance: 64.033 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:16:58,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 111.59 -16520 12231 -28751 -28751 -0.00017144 -0.00075719 -0.00041907 6.4736e+05 2024-05-08 13:17:17,334 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.150144 Performance: 64.032 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:17:24,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 110.77 -16631 12141 -28772 -28772 -0.00053336 -0.00049527 -0.00053336 6.4758e+05 2024-05-08 13:17:39,768 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.153032 Performance: 64.036 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:17:46,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 110.58 -17109 12119 -29228 -29228 -0.00069528 -0.00076195 -0.00086672 6.4778e+05 2024-05-08 13:18:02,785 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.145288 Performance: 64.040 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:18:09,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 110.4 -16653 12100 -28753 -28753 -0.00049527 -0.00067623 -0.0007048 6.4809e+05 2024-05-08 13:18:25,299 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.144286 Performance: 64.044 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:18:31,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 109.11 -17096 11958 -29055 -29055 -0.00023811 -0.00040955 -0.00056194 6.4831e+05 2024-05-08 13:18:47,957 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.143970 Performance: 64.048 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 13:18:56,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 110.21 -16864 12079 -28944 -28944 -0.00045717 -0.00027621 -0.00038097 6.4859e+05 2024-05-08 13:19:12,740 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.153003 Performance: 64.050 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:19:18,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 108.6 -17237 11903 -29140 -29140 -0.00050479 -0.00029525 -9.5243e-05 6.4879e+05 2024-05-08 13:19:34,094 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.148243 Performance: 64.055 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:19:44,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 110.91 -16960 12156 -29116 -29116 -0.00056194 -0.00087624 -0.00036193 6.4903e+05 2024-05-08 13:20:00,335 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.155077 Performance: 64.056 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:20:07,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 111.36 -17029 12205 -29235 -29235 -0.00043812 -8.5719e-05 -0.00083814 6.4927e+05 2024-05-08 13:20:23,905 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.157790 Performance: 64.059 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:20:33,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 109.07 -16877 11954 -28831 -28831 -0.00041907 -0.0006667 -0.00053336 6.4956e+05 2024-05-08 13:20:49,295 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.141307 Performance: 64.060 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:20:59,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 109.43 -17103 11994 -29097 -29097 -0.00076195 -0.00068575 -0.00060003 6.4979e+05 2024-05-08 13:21:15,152 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.163464 Performance: 64.061 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:21:22,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 109.82 -16838 12037 -28874 -28874 -0.00034288 -0.00038097 -0.00076195 6.5011e+05 2024-05-08 13:21:37,763 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.159722 Performance: 64.066 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 13:21:43,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 109.35 -17161 11985 -29146 -29146 -7.6195e-05 -0.00041907 -0.00032383 6.5031e+05 2024-05-08 13:21:59,049 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.143290 Performance: 64.071 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 13:22:05,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 108.7 -17223 11914 -29137 -29137 -0.00075242 -0.00059051 -0.00065242 6.5057e+05 2024-05-08 13:22:21,295 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.156048 Performance: 64.075 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 13:22:27,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 109.92 -17154 12047 -29201 -29201 -0.00019525 -0.00045717 -0.00057146 6.5081e+05 2024-05-08 13:22:42,548 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.154752 Performance: 64.081 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 13:22:47,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 111.02 -16911 12168 -29079 -29079 -0.00057146 -0.00053336 -0.00073337 6.5108e+05 2024-05-08 13:23:03,254 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.138976 Performance: 64.086 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 13:23:14,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 109.05 -17017 11952 -28969 -28969 -0.00024763 -0.00041907 -0.0003143 6.5132e+05 2024-05-08 13:23:29,360 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.139889 Performance: 64.087 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 13:23:35,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 108.17 -17094 11856 -28950 -28950 -1.9049e-05 -0.00073337 -0.00062861 6.5161e+05 2024-05-08 13:23:51,198 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.150691 Performance: 64.092 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 13:23:59,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 110.65 -16943 12128 -29071 -29071 -0.0010001 -0.00024763 -0.00051431 6.5184e+05 2024-05-08 13:24:15,487 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.163989 Performance: 64.094 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 13:24:20,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 108.12 -17148 11850 -28999 -28999 -0.00018096 -0.00038097 -0.00019049 6.5206e+05 2024-05-08 13:24:36,110 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.153234 Performance: 64.100 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 13:24:40,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 110.67 -16934 12130 -29064 -29064 -0.00043336 -0.0007048 -0.00049527 6.5234e+05 2024-05-08 13:24:57,759 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.161328 Performance: 64.105 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 13:25:02,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 111.55 -17172 12226 -29398 -29398 -0.00020954 -0.00037145 -0.00077147 6.5252e+05 2024-05-08 13:25:18,568 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.157178 Performance: 64.111 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 13:25:23,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 109.02 -17303 11948 -29251 -29251 -0.00043812 -3.8097e-05 -0.00052384 6.5282e+05 2024-05-08 13:25:38,861 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.157021 Performance: 64.117 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 13:25:42,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 110.59 -17180 12121 -29301 -29301 -0.00028573 -0.00087624 -0.00026668 6.5303e+05 2024-05-08 13:26:00,156 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.149688 Performance: 64.123 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 13:26:08,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 110.28 -17096 12087 -29184 -29184 -0.00071433 -0.00060956 -0.00053336 6.5333e+05 2024-05-08 13:26:23,599 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.158382 Performance: 64.126 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 13:26:28,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 109.67 -17617 12020 -29637 -29637 -0.00064766 -0.00086672 -0.00022858 6.5352e+05 2024-05-08 13:26:46,375 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.157914 Performance: 64.130 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 13:26:53,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 110.69 -17392 12131 -29524 -29524 -0.00053336 -0.00058099 -0.00085719 6.538e+05 2024-05-08 13:27:08,663 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.158745 Performance: 64.134 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 13:27:15,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 110.84 -17103 12148 -29251 -29251 -0.00015239 -0.00068575 -0.00043812 6.5402e+05 2024-05-08 13:27:31,584 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.148997 Performance: 64.138 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 13:27:37,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 109.57 -17353 12009 -29363 -29363 -0.00026668 -0.00049527 -0.000781 6.5423e+05 2024-05-08 13:27:52,625 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.145489 Performance: 64.143 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 13:27:59,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 110.75 -17152 12138 -29290 -29290 -0.00068575 -0.00019049 -0.00047622 6.5449e+05 2024-05-08 13:28:14,682 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.132001 Performance: 64.148 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 13:28:19,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 108.34 -17451 11875 -29326 -29326 -0.00043336 -0.0007429 -0.00072385 6.5477e+05 2024-05-08 13:28:36,026 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.152549 Performance: 64.153 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:28:42,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 110.54 -17234 12115 -29349 -29349 -0.00060956 -0.00036193 -0.000781 6.5502e+05 2024-05-08 13:28:57,423 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.155487 Performance: 64.158 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:29:10,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 110.28 -17130 12087 -29217 -29217 -0.00038097 -0.00049527 -0.00017144 6.5528e+05 2024-05-08 13:29:26,162 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.145816 Performance: 64.156 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:29:33,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 109.36 -17310 11986 -29296 -29296 -0.00070718 -0.00034288 -0.00072385 6.5549e+05 2024-05-08 13:29:48,402 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.150942 Performance: 64.161 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:29:54,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 110.11 -16963 12068 -29031 -29031 -0.00093339 -0.00062861 -0.00049527 6.5574e+05 2024-05-08 13:30:11,883 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.150938 Performance: 64.164 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:30:18,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 111.88 -16818 12262 -29080 -29080 -0.00045717 -0.00043812 -0.00076195 6.5597e+05 2024-05-08 13:30:33,993 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.145502 Performance: 64.168 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 13:30:39,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 110.4 -17129 12100 -29229 -29229 -0.00049527 -0.00057146 -0.00068575 6.5619e+05 2024-05-08 13:30:55,915 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.185668 Performance: 64.173 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 13:31:01,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 109.2 -16730 11969 -28699 -28699 -0.00034288 -0.00038097 -0.00011429 6.5651e+05 2024-05-08 13:31:17,227 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.150527 Performance: 64.178 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 13:31:22,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 110 -16962 12056 -29018 -29018 -0.00047622 -0.00047622 -0.00045717 6.5668e+05 2024-05-08 13:31:38,656 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.160665 Performance: 64.183 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 13:31:46,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 111.55 -16732 12226 -28958 -28958 -0.00022858 -0.00043812 -0.00053336 6.5694e+05 2024-05-08 13:32:01,811 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.149559 Performance: 64.187 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:32:09,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 110.6 -16798 12122 -28920 -28920 0.00030478 -0.00043812 -0.00060956 6.5722e+05 2024-05-08 13:32:24,472 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.136417 Performance: 64.191 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:32:30,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 111.44 -16917 12214 -29130 -29130 -0.00026668 -0.00083814 -0.00080005 6.5746e+05 2024-05-08 13:32:45,672 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.133061 Performance: 64.196 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:32:55,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 109.46 -17162 11997 -29159 -29159 -0.00061908 -0.00045717 -0.00045717 6.5771e+05 2024-05-08 13:33:10,808 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.148353 Performance: 64.198 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:33:19,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 108.89 -17085 11934 -29020 -29020 -0.00038097 -0.00071433 -0.00060956 6.5797e+05 2024-05-08 13:33:34,863 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.151255 Performance: 64.200 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:33:41,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 110.15 -17019 12072 -29091 -29091 -0.00083814 -0.00026668 -0.00036193 6.5824e+05 2024-05-08 13:33:57,556 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.153447 Performance: 64.204 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:34:03,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 111.34 -17011 12203 -29214 -29214 -0.00020954 -0.00045717 -0.00080005 6.5851e+05 2024-05-08 13:34:19,476 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.155759 Performance: 64.209 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:34:25,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 109.55 -17085 12006 -29091 -29091 -0.00068575 -0.00045241 -0.00030478 6.5878e+05 2024-05-08 13:34:41,966 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.150632 Performance: 64.213 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:34:48,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 109.63 -17397 12016 -29412 -29412 -0.00029525 -0.0006667 -0.00076195 6.5897e+05 2024-05-08 13:35:03,911 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.153756 Performance: 64.218 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:35:09,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 109.36 -17351 11986 -29337 -29337 -0.00036193 -0.00049527 -0.00060956 6.5926e+05 2024-05-08 13:35:25,566 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.156462 Performance: 64.222 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:35:30,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 109.87 -17152 12042 -29194 -29194 -0.00026668 -0.00034288 -0.00042383 6.5955e+05 2024-05-08 13:35:50,222 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.153916 Performance: 64.225 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:35:56,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 108.5 -17345 11892 -29237 -29237 -0.00085719 -0.00050479 -0.00065718 6.598e+05 2024-05-08 13:36:12,556 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.164140 Performance: 64.229 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:36:18,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 112.07 -17102 12283 -29385 -29385 -0.00024763 -0.00053336 -0.00072385 6.6005e+05 2024-05-08 13:36:34,177 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.164831 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:36:41,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 109.61 -17316 12013 -29329 -29329 -0.00075719 -0.00081433 -0.00019049 6.6026e+05 2024-05-08 13:36:57,283 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.152663 Performance: 64.237 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:37:08,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 110.5 -17206 12111 -29317 -29317 -0.00064766 -0.00034288 -0.00048098 6.6054e+05 2024-05-08 13:37:28,940 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.154463 Performance: 64.233 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:37:38,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 111.49 -16890 12219 -29109 -29109 -0.00030478 -0.00060956 -0.00045717 6.6079e+05 2024-05-08 13:37:54,123 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.155997 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:38:00,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 108.32 -17346 11872 -29218 -29218 -0.00038097 -0.00083814 -0.00076195 6.6105e+05 2024-05-08 13:38:16,520 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.162764 Performance: 64.238 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:38:23,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 110.35 -17145 12095 -29240 -29240 -0.00072385 -0.0010096 -0.00099053 6.613e+05 2024-05-08 13:38:39,957 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.161692 Performance: 64.242 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:38:48,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 110.85 -17093 12150 -29242 -29242 -0.00038097 -0.00043812 -0.0004286 6.6154e+05 2024-05-08 13:39:05,089 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.151087 Performance: 64.243 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:40:01,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 111.69 -16715 12241 -28956 -28956 -0.00045717 -0.00013334 -0.00083814 6.6184e+05 2024-05-08 13:40:20,086 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.152323 Performance: 64.199 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:40:26,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 111.06 -16790 12172 -28962 -28962 -0.00076195 -0.00063813 -0.00034288 6.6211e+05 2024-05-08 13:40:41,967 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.163021 Performance: 64.204 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 13:40:48,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 111.54 -16632 12225 -28857 -28857 -0.00074766 -0.00044764 -0.00019049 6.6243e+05 2024-05-08 13:41:03,057 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.144289 Performance: 64.209 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:41:09,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 109.15 -17126 11963 -29089 -29089 -0.00043812 -0.00059051 -0.00058099 6.626e+05 2024-05-08 13:41:24,653 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.144733 Performance: 64.214 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:41:31,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 109.01 -17206 11948 -29153 -29153 -0.00064766 -0.00098101 -0.00072385 6.628e+05 2024-05-08 13:41:47,073 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.136970 Performance: 64.218 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 13:41:53,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 111.42 -16735 12212 -28947 -28947 -0.00025716 -0.00015239 -0.00022858 6.6312e+05 2024-05-08 13:42:08,845 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.139961 Performance: 64.223 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:42:15,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 110.35 -17362 12094 -29456 -29456 -0.00036193 -0.00064766 -0.00064766 6.6328e+05 2024-05-08 13:42:31,380 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.152690 Performance: 64.227 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:42:36,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 109.46 -17296 11997 -29293 -29293 -0.00036193 -0.00060956 -0.00080005 6.6358e+05 2024-05-08 13:42:52,037 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.160220 Performance: 64.232 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:42:59,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 109.37 -17417 11987 -29404 -29404 -0.00057146 -0.00053336 -0.00019049 6.6382e+05 2024-05-08 13:43:14,757 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.154122 Performance: 64.236 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 13:43:21,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 110.94 -17041 12159 -29200 -29200 -0.00028573 -0.00062861 -0.00013334 6.6409e+05 2024-05-08 13:43:36,750 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.144308 Performance: 64.241 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:43:44,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 108.9 -17485 11935 -29420 -29420 -0.00060956 -0.00030478 -0.00057146 6.644e+05 2024-05-08 13:44:00,689 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.154072 Performance: 64.244 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:44:07,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 110.28 -17027 12087 -29114 -29114 -0.00034288 -0.0007429 -0.00076195 6.6463e+05 2024-05-08 13:44:22,683 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.162313 Performance: 64.248 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:44:31,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 109.07 -17587 11954 -29540 -29540 -0.00034288 -0.00053336 -0.0007048 6.6486e+05 2024-05-08 13:44:47,840 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.149665 Performance: 64.250 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:45:01,065 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 109.17 -17610 11965 -29575 -29575 -0.00032383 -0.00068575 -0.00049527 6.6507e+05 2024-05-08 13:45:16,645 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.145519 Performance: 64.248 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:45:23,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 110.96 -16930 12162 -29092 -29092 -0.00053336 -0.0007429 -0.00081909 6.6537e+05 2024-05-08 13:45:38,844 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.148225 Performance: 64.252 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 13:45:44,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 110.81 -17506 12145 -29651 -29651 -0.00040002 -0.00083814 -0.00018096 6.6556e+05 2024-05-08 13:46:01,856 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.149689 Performance: 64.256 ns/day 0.374 hours/ns 3.719 steps/s 2024-05-08 13:46:06,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 111.12 -17019 12179 -29197 -29197 -0.00049527 -0.00072385 -0.00063813 6.6591e+05 2024-05-08 13:46:23,170 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.151501 Performance: 64.261 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 13:46:29,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 110.72 -16978 12135 -29113 -29113 -0.00030478 -0.00026668 -0.00062861 6.6611e+05 2024-05-08 13:46:46,121 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.156614 Performance: 64.264 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 13:46:53,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 109.77 -17222 12031 -29253 -29253 -0.00044764 -0.00053336 -0.00081909 6.6632e+05 2024-05-08 13:47:08,321 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.138904 Performance: 64.269 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 13:47:13,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 109.57 -17221 12009 -29230 -29230 -0.00045717 -0.00076671 -0.00057146 6.6654e+05 2024-05-08 13:47:31,742 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.152487 Performance: 64.272 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 13:47:37,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 111.67 -16945 12239 -29184 -29184 -0.00032383 -0.00057146 -0.00030478 6.6682e+05 2024-05-08 13:47:53,195 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.143691 Performance: 64.277 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:48:01,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 110.37 -17093 12097 -29190 -29190 -0.00011429 -0.00030478 -0.000781 6.6706e+05 2024-05-08 13:48:17,718 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.151085 Performance: 64.279 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:48:23,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 109.37 -17357 11987 -29344 -29344 -0.00034288 -0.00067623 -0.00062861 6.673e+05 2024-05-08 13:48:40,495 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.141610 Performance: 64.283 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:48:46,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 112 -16973 12275 -29249 -29249 -7.6195e-05 -0.00072385 -0.00064766 6.6759e+05 2024-05-08 13:49:02,156 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.152237 Performance: 64.288 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 13:49:09,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 110.03 -17128 12059 -29187 -29187 -0.00049527 -0.00072385 -0.00057146 6.6784e+05 2024-05-08 13:49:24,157 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.161358 Performance: 64.292 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:49:33,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 110.65 -16961 12127 -29088 -29088 -0.00030478 -0.00038097 -0.00019525 6.6813e+05 2024-05-08 13:49:48,620 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.154642 Performance: 64.294 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:49:58,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 111.05 -17085 12171 -29256 -29256 -0.00072385 -0.00045717 -0.00087624 6.6841e+05 2024-05-08 13:50:14,422 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.148617 Performance: 64.295 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:50:20,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 110.33 -17018 12093 -29110 -29110 -0.00081909 -0.00041907 -0.00020954 6.6864e+05 2024-05-08 13:50:38,600 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.153673 Performance: 64.298 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:50:43,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 109.97 -17128 12053 -29181 -29181 -0.00069052 -0.00045717 -0.00041907 6.6891e+05 2024-05-08 13:50:59,801 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.161614 Performance: 64.303 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:51:04,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 109.36 -17288 11986 -29275 -29275 -0.00038097 -0.00038097 -0.00034288 6.6915e+05 2024-05-08 13:51:23,306 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.158532 Performance: 64.306 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 13:51:32,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 110.72 -17017 12135 -29152 -29152 -0.00048574 -0.00045717 -0.00047622 6.6944e+05 2024-05-08 13:51:47,737 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.161398 Performance: 64.308 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:51:54,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 108.43 -17152 11884 -29036 -29036 -0.00050479 -0.00051431 -0.0007429 6.6967e+05 2024-05-08 13:52:10,085 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.154981 Performance: 64.312 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:52:17,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 110.46 -16893 12107 -29000 -29000 -0.00055956 -0.00049527 -0.00053336 6.6992e+05 2024-05-08 13:52:32,818 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.157037 Performance: 64.316 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:52:37,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 110.01 -17177 12057 -29235 -29235 -0.00030478 -0.00062861 -0.0006667 6.7016e+05 2024-05-08 13:52:53,139 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.153545 Performance: 64.322 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 13:52:58,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 109.21 -17325 11969 -29294 -29294 -0.00015239 -0.00062861 -0.00083814 6.7044e+05 2024-05-08 13:53:13,818 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.145981 Performance: 64.328 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:53:19,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 109.42 -17002 11993 -28995 -28995 -0.00027621 -0.00073337 -0.0007048 6.707e+05 2024-05-08 13:53:35,073 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.148031 Performance: 64.333 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:53:40,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 109.65 -17243 12018 -29260 -29260 -0.00041907 -0.00059051 -0.00061908 6.7092e+05 2024-05-08 13:53:56,816 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.150770 Performance: 64.337 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 13:54:02,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 108.06 -17295 11844 -29139 -29139 -0.00048574 -0.00057146 -0.00051431 6.7119e+05 2024-05-08 13:54:18,038 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.158591 Performance: 64.343 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:54:23,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 110.39 -17105 12099 -29204 -29204 -0.00038097 -0.00059051 -0.00072385 6.7143e+05 2024-05-08 13:54:39,597 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.143070 Performance: 64.347 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:54:45,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 107.39 -17449 11770 -29220 -29220 -0.00033335 -0.0003524 -0.00051431 6.7166e+05 2024-05-08 13:55:00,910 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.165421 Performance: 64.352 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:55:06,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 108.75 -17522 11919 -29441 -29441 -0.00028573 -0.00041907 -0.00062861 6.7187e+05 2024-05-08 13:55:22,228 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.165578 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 13:55:27,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 109.8 -16701 12034 -28735 -28735 -0.00068575 -0.00064766 -0.00065242 6.7219e+05 2024-05-08 13:55:43,124 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.154984 Performance: 64.363 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:55:49,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 110.5 -16961 12110 -29072 -29072 -0.00053336 -0.00026668 -0.00045717 6.7246e+05 2024-05-08 13:56:05,309 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.155872 Performance: 64.367 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:56:11,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 109.61 -17200 12014 -29214 -29214 -0.00064766 -0.00069528 -0.00068575 6.7267e+05 2024-05-08 13:56:26,780 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.154065 Performance: 64.372 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:56:33,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 109.78 -17126 12032 -29158 -29158 -0.00085719 -0.00059051 -0.00053336 6.7298e+05 2024-05-08 13:56:48,649 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.156229 Performance: 64.377 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 13:56:56,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 110.36 -17131 12095 -29226 -29226 -0.00084767 -0.00053336 -0.00083338 6.7319e+05 2024-05-08 13:57:11,885 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.159274 Performance: 64.380 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:57:18,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 109.79 -17172 12033 -29205 -29205 -0.00022858 -9.5243e-05 -0.00034288 6.7349e+05 2024-05-08 13:57:35,548 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.163859 Performance: 64.383 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:57:41,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 109.07 -17168 11954 -29122 -29122 -0.00022858 -0.00053336 -0.00034288 6.7375e+05 2024-05-08 13:57:56,733 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.152292 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:58:03,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 109.44 -16825 11995 -28819 -28819 -0.00049527 -0.00043812 -0.00051431 6.7406e+05 2024-05-08 13:58:18,845 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.168694 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 13:58:24,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 108.7 -16990 11913 -28903 -28903 -0.00040002 -0.00041907 -0.00053336 6.7436e+05 2024-05-08 13:58:39,530 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.157445 Performance: 64.398 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:58:46,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 109.54 -17297 12005 -29303 -29303 -0.00051431 -0.00080005 -0.0003905 6.7453e+05 2024-05-08 13:59:01,853 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.151697 Performance: 64.402 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:59:08,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 109.79 -17078 12033 -29111 -29111 -0.00076195 -0.0010477 -0.00059051 6.7483e+05 2024-05-08 13:59:24,505 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.156707 Performance: 64.406 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:59:30,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 109.42 -17161 11993 -29154 -29154 -0.00030478 -4.7622e-05 -0.00043812 6.7512e+05 2024-05-08 13:59:45,492 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.165242 Performance: 64.411 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 13:59:50,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 110.49 -17125 12110 -29235 -29235 -0.00022858 -0.0007048 -0.00030478 6.7534e+05 2024-05-08 14:00:06,221 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.149546 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:00:10,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 112.03 -16894 12278 -29172 -29172 -0.0006667 -0.00081909 -0.00045717 6.7562e+05 2024-05-08 14:00:29,259 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.157248 Performance: 64.420 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:00:34,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 109.8 -17417 12034 -29451 -29451 -0.00041907 -0.00064766 -0.00051431 6.7588e+05 2024-05-08 14:00:50,747 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.155964 Performance: 64.425 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 14:00:55,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 109.66 -17031 12019 -29050 -29050 -0.00040002 -0.00045717 -0.00051431 6.7618e+05 2024-05-08 14:01:10,972 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.153791 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:01:16,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 109.76 -17478 12030 -29508 -29508 -0.00034288 -0.00072385 -0.00049527 6.7637e+05 2024-05-08 14:01:32,667 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.154474 Performance: 64.435 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:01:38,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 111.74 -17031 12247 -29278 -29278 -0.00049527 -0.0003905 -0.00030478 6.7666e+05 2024-05-08 14:01:53,818 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.156518 Performance: 64.441 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 14:01:58,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 111.06 -17042 12173 -29214 -29214 -0.00034288 -0.0006667 -0.00015239 6.7691e+05 2024-05-08 14:02:14,169 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.157094 Performance: 64.446 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:02:19,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 109.97 -17385 12053 -29438 -29438 -0.00028573 -0.00049527 -0.0004286 6.7715e+05 2024-05-08 14:02:35,287 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.153583 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:02:43,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 109.45 -17107 11996 -29102 -29102 -0.00047622 -0.00030478 -0.00060956 6.774e+05 2024-05-08 14:02:58,746 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.157957 Performance: 64.455 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:03:08,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 109.62 -17044 12015 -29059 -29059 -0.00059051 -0.00056194 -0.00053336 6.7768e+05 2024-05-08 14:03:23,838 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.152273 Performance: 64.456 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:03:30,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 111.12 -16767 12179 -28946 -28946 -0.0003143 -0.00041907 -0.00051431 6.7794e+05 2024-05-08 14:03:45,943 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.192499 Performance: 64.460 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 14:03:51,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 109.41 -17299 11991 -29290 -29290 -0.00034288 -0.00043812 -0.00045717 6.7821e+05 2024-05-08 14:04:07,418 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.156738 Performance: 64.465 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:04:13,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 112.27 -16818 12305 -29123 -29123 -0.00032383 -0.00024763 -0.00055241 6.7848e+05 2024-05-08 14:04:28,076 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.150326 Performance: 64.471 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:04:37,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 109.73 -17042 12027 -29069 -29069 -0.00045717 -0.00083814 -0.00049527 6.7872e+05 2024-05-08 14:04:52,321 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.146722 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:05:03,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 108.98 -17041 11944 -28985 -28985 -0.00049527 -0.00049527 -0.00051431 6.7899e+05 2024-05-08 14:05:19,502 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.153534 Performance: 64.473 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:05:26,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 111.65 -16593 12237 -28830 -28830 -0.00053336 -0.00057146 -0.00062861 6.7925e+05 2024-05-08 14:05:41,472 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.159142 Performance: 64.477 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:05:51,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 109.71 -17266 12025 -29291 -29291 -0.00038097 -0.00045717 -0.00048098 6.7948e+05 2024-05-08 14:06:08,046 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.164587 Performance: 64.477 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 14:06:14,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 109.81 -17210 12035 -29245 -29245 -0.000781 -0.00095243 -0.00024763 6.7973e+05 2024-05-08 14:06:29,657 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.156042 Performance: 64.482 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:06:35,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 108.6 -16945 11903 -28848 -28848 -0.00026668 -0.00057146 -0.00033335 6.8007e+05 2024-05-08 14:06:52,055 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.154810 Performance: 64.486 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:06:57,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 109.4 -17304 11990 -29294 -29294 -0.00063813 -0.00038097 -0.00025716 6.8024e+05 2024-05-08 14:07:13,236 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.148676 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:07:19,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 111.44 -16623 12214 -28838 -28838 -0.00065242 -0.00041907 -9.5243e-05 6.8054e+05 2024-05-08 14:07:35,700 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.150672 Performance: 64.495 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 14:07:43,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 108.81 -17144 11926 -29070 -29070 -0.00041907 -0.00053336 -0.00049527 6.8075e+05 2024-05-08 14:07:58,635 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.145476 Performance: 64.498 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:08:10,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 110.84 -17075 12149 -29224 -29224 0.00029525 -0.00036193 -0.00057146 6.8098e+05 2024-05-08 14:08:25,209 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.145100 Performance: 64.499 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:08:33,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 109.56 -17190 12008 -29198 -29198 -0.0007429 -0.00065718 -0.00089529 6.8122e+05 2024-05-08 14:08:48,987 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.152222 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:08:54,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 112.1 -17112 12286 -29398 -29398 -0.00045717 -0.00091434 -0.00059051 6.8145e+05 2024-05-08 14:09:10,188 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.141792 Performance: 64.506 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:09:15,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 110.97 -17099 12163 -29262 -29262 -0.00022858 -0.00028573 -0.00053336 6.8172e+05 2024-05-08 14:09:31,523 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.150934 Performance: 64.511 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 14:09:36,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 109.78 -17156 12032 -29189 -29189 -0.00026668 -0.00059051 -0.00019049 6.8198e+05 2024-05-08 14:09:52,450 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.150322 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:10:00,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 109.55 -17288 12007 -29294 -29294 -0.00062861 -0.00022858 -0.00040002 6.8222e+05 2024-05-08 14:10:15,763 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.154709 Performance: 64.520 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:10:21,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 109.28 -17089 11977 -29066 -29066 -0.00051431 -0.00057146 -0.00095243 6.8252e+05 2024-05-08 14:10:37,058 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.149888 Performance: 64.525 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:10:43,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 110.54 -16978 12115 -29093 -29093 -0.00040955 -0.00022858 -0.00026668 6.8282e+05 2024-05-08 14:10:59,194 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.161980 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 14:11:05,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 109.38 -17301 11988 -29289 -29289 -0.0004286 -0.00055241 -0.00087624 6.8305e+05 2024-05-08 14:11:20,846 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.157101 Performance: 64.533 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:11:29,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 111.06 -16775 12172 -28947 -28947 -0.00072385 -0.00053336 -0.00049527 6.8332e+05 2024-05-08 14:11:46,871 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.167339 Performance: 64.534 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:11:52,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 110.39 -16984 12099 -29083 -29083 -0.00022858 -0.00091434 -0.00053336 6.8355e+05 2024-05-08 14:12:07,249 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.162326 Performance: 64.540 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:12:15,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 110.19 -16928 12077 -29005 -29005 -0.00053336 -0.00034288 -0.00069528 6.8385e+05 2024-05-08 14:12:30,430 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.161255 Performance: 64.543 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:12:35,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 109.88 -16893 12043 -28936 -28936 -0.00040002 -0.00036193 -0.00053336 6.841e+05 2024-05-08 14:12:50,777 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.164083 Performance: 64.549 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 14:12:56,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 109.85 -17232 12040 -29272 -29272 -0.00072385 -0.0008429 -0.00095243 6.8431e+05 2024-05-08 14:13:11,636 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.166828 Performance: 64.554 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 14:13:15,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 111.04 -16933 12171 -29104 -29104 -0.00056194 -0.0003524 -0.00034288 6.8465e+05 2024-05-08 14:13:33,299 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.167952 Performance: 64.559 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 14:13:40,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 108.41 -17313 11882 -29195 -29195 -0.00040002 -0.00030478 -0.00034288 6.8494e+05 2024-05-08 14:13:55,213 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.160936 Performance: 64.563 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 14:13:58,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 109.75 -17231 12029 -29260 -29260 -0.00022858 -0.00028573 -0.00059051 6.8523e+05 2024-05-08 14:14:15,908 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.191019 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 14:14:21,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 108.82 -17051 11927 -28978 -28978 -0.00026668 -0.0007048 -0.0007429 6.8546e+05 2024-05-08 14:14:36,529 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.136017 Performance: 64.574 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 14:14:45,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 110.87 -16908 12151 -29059 -29059 -0.00049527 -0.00058099 -0.00094291 6.8572e+05 2024-05-08 14:15:00,485 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.140126 Performance: 64.577 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 14:15:06,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 110.54 -17124 12116 -29239 -29239 -0.0006667 -0.00068575 -0.00013334 6.86e+05 2024-05-08 14:15:22,371 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.146542 Performance: 64.581 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 14:15:27,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 109.32 -17262 11981 -29243 -29243 -0.00034288 -0.00094291 -0.00011429 6.8627e+05 2024-05-08 14:15:43,094 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.149307 Performance: 64.586 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:15:49,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 110.1 -17099 12067 -29166 -29166 -0.00053336 -0.00060956 -0.0006667 6.8653e+05 2024-05-08 14:16:05,269 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.142639 Performance: 64.591 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:16:15,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 109.02 -17089 11949 -29038 -29038 -0.00034288 -0.00060003 -0.00064289 6.8677e+05 2024-05-08 14:16:31,286 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.140472 Performance: 64.591 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:16:37,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 110.33 -16935 12093 -29028 -29028 -0.00036193 -0.00019049 -0.00057146 6.8702e+05 2024-05-08 14:16:54,023 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.150424 Performance: 64.595 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:17:05,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 107.19 -17064 11748 -28813 -28813 -0.00080957 -0.00047622 -0.00043812 6.873e+05 2024-05-08 14:17:19,948 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.135726 Performance: 64.596 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:17:29,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 109.47 -16879 11998 -28877 -28877 -0.00025716 -0.00040002 -0.00026668 6.8754e+05 2024-05-08 14:17:45,788 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.139748 Performance: 64.596 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 14:17:50,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 110.22 -16765 12081 -28846 -28846 -0.0007048 -0.00048574 -0.00055241 6.8781e+05 2024-05-08 14:18:06,791 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.148185 Performance: 64.602 ns/day 0.372 hours/ns 3.739 steps/s 2024-05-08 14:18:12,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 108.61 -16808 11904 -28712 -28712 -0.00060956 -0.00046669 -0.00011429 6.8803e+05 2024-05-08 14:18:28,094 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.159714 Performance: 64.606 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 14:18:34,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 110.54 -17208 12116 -29324 -29324 -0.00053336 -0.00057146 -0.00049527 6.8829e+05 2024-05-08 14:18:50,115 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.157318 Performance: 64.611 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 14:18:56,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 108.57 -16796 11899 -28695 -28695 -0.00079052 -0.00047622 -7.6195e-05 6.8859e+05 2024-05-08 14:19:13,222 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.155185 Performance: 64.614 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 14:19:17,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 108.45 -17283 11887 -29169 -29169 -0.00020954 -8.5719e-05 -0.00079052 6.888e+05 2024-05-08 14:19:35,118 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.156907 Performance: 64.618 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 14:19:44,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 110.14 -16718 12072 -28790 -28790 -0.000781 -0.00041907 -0.00043812 6.8912e+05 2024-05-08 14:20:00,488 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.150384 Performance: 64.620 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 14:20:07,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 109.85 -17155 12039 -29194 -29194 -0.00047622 -0.00041907 -0.00059051 6.893e+05 2024-05-08 14:20:23,058 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.160488 Performance: 64.623 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 14:20:29,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 110.53 -16730 12114 -28844 -28844 -0.00076195 -0.00032383 -0.00040002 6.8958e+05 2024-05-08 14:20:45,393 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.155769 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 14:20:50,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 110.32 -17325 12091 -29416 -29416 -0.00081909 -0.00030478 -0.00053336 6.8982e+05 2024-05-08 14:21:06,611 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.162968 Performance: 64.632 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 14:21:11,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 108.92 -17212 11937 -29150 -29150 -0.00069528 -0.00029525 -0.00049527 6.9006e+05 2024-05-08 14:21:27,305 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.152303 Performance: 64.638 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:21:33,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 109.15 -17003 11963 -28966 -28966 -7.6195e-05 -0.00053336 -0.0006667 6.9033e+05 2024-05-08 14:21:52,621 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.160685 Performance: 64.639 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:22:00,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 108.43 -17337 11884 -29221 -29221 -0.00055717 -0.00049527 -0.00058099 6.9057e+05 2024-05-08 14:22:15,909 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.189723 Performance: 64.642 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:22:23,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 110.27 -17098 12086 -29184 -29184 -0.00076195 -0.00045717 -9.5243e-05 6.9085e+05 2024-05-08 14:22:38,470 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.156718 Performance: 64.646 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:22:42,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 110.68 -17006 12131 -29137 -29137 -0.00077147 -0.00019049 -0.00015239 6.9115e+05 2024-05-08 14:22:59,986 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.158743 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:23:06,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 108.68 -17329 11912 -29241 -29241 -0.00052384 -0.00032383 -0.00060956 6.9135e+05 2024-05-08 14:23:22,302 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.150533 Performance: 64.654 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 14:23:29,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 110.01 -16819 12057 -28875 -28875 -0.00045717 -0.00055241 -0.00041907 6.9166e+05 2024-05-08 14:23:45,278 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.153123 Performance: 64.658 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 14:24:01,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 110.09 -17221 12066 -29286 -29286 -0.00081909 -0.00080957 -0.00053336 6.9191e+05 2024-05-08 14:24:18,300 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.163651 Performance: 64.652 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 14:24:24,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 110 -17176 12056 -29232 -29232 -3.8097e-05 -0.00029525 -0.00067623 6.9216e+05 2024-05-08 14:24:39,732 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.161057 Performance: 64.657 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 14:24:45,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 110.25 -17193 12083 -29276 -29276 -0.00041907 -0.00059051 -0.00087624 6.9239e+05 2024-05-08 14:25:00,476 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.150425 Performance: 64.662 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 14:25:05,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 110.04 -17339 12060 -29399 -29399 -0.00053336 -0.00068575 -0.00049288 6.9266e+05 2024-05-08 14:25:21,483 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.152743 Performance: 64.667 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 14:25:27,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 109.51 -17118 12003 -29121 -29121 -0.00060956 -0.00048574 -0.00064766 6.9289e+05 2024-05-08 14:25:43,175 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.152535 Performance: 64.672 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 14:25:48,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 107.66 -17570 11799 -29369 -29369 -0.00038097 -0.00049527 -0.00049527 6.9319e+05 2024-05-08 14:26:04,021 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.152718 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 14:26:10,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 110.29 -17033 12088 -29121 -29121 -0.0007429 -0.00056194 -0.00051431 6.9347e+05 2024-05-08 14:26:26,231 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.169745 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 14:26:32,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 109.17 -17161 11965 -29126 -29126 -0.00038097 -0.00067147 -0.00061908 6.937e+05 2024-05-08 14:26:48,919 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.165007 Performance: 64.684 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 14:26:54,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 111.83 -16435 12257 -28692 -28692 -0.00047622 -0.00036193 -0.00045717 6.9405e+05 2024-05-08 14:27:09,951 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.153683 Performance: 64.689 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 14:27:15,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 108.24 -17226 11863 -29089 -29089 -0.00049527 -0.00020954 -0.00048574 6.9429e+05 2024-05-08 14:27:30,872 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.156024 Performance: 64.695 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 14:27:37,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 110.99 -16912 12165 -29077 -29077 -0.00057146 -0.00045717 -0.00038097 6.9455e+05 2024-05-08 14:27:52,272 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.157825 Performance: 64.699 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 14:27:59,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 110.57 -17053 12119 -29172 -29172 -0.00062861 -0.00055241 -0.00076195 6.9477e+05 2024-05-08 14:28:14,646 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.158455 Performance: 64.703 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 14:28:21,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 109.01 -16955 11948 -28903 -28903 -0.00040002 -0.00043812 -0.00060003 6.9505e+05 2024-05-08 14:28:37,018 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.140318 Performance: 64.707 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 14:28:41,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 110.31 -16742 12090 -28831 -28831 -0.00059051 -0.00022858 -0.00040002 6.9538e+05 2024-05-08 14:28:58,654 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.148597 Performance: 64.712 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 14:29:04,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 109.97 -16789 12053 -28842 -28842 -0.00072385 -0.00059051 -0.00024763 6.9561e+05 2024-05-08 14:29:20,548 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.159780 Performance: 64.716 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 14:29:27,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 108.8 -17108 11925 -29033 -29033 -0.0004286 -0.00043812 -0.00049527 6.9579e+05 2024-05-08 14:29:42,974 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.154290 Performance: 64.720 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 14:29:50,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 109.57 -17105 12009 -29114 -29114 -0.00026668 -0.00015239 -0.00059051 6.9601e+05 2024-05-08 14:30:06,284 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.150543 Performance: 64.723 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 14:30:11,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 109.6 -16885 12013 -28897 -28897 -0.00080005 -0.00055241 -0.00047622 6.9631e+05 2024-05-08 14:30:27,484 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.150188 Performance: 64.728 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 14:30:35,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 109.83 -17191 12038 -29229 -29229 -0.0007429 -0.00068575 -0.00091434 6.9657e+05 2024-05-08 14:30:51,581 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.155037 Performance: 64.730 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 14:30:57,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 108.03 -17309 11840 -29149 -29149 -0.00068575 -0.00030002 -3.8097e-05 6.9681e+05 2024-05-08 14:31:13,428 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.149653 Performance: 64.734 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 14:31:18,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 109.99 -16559 12055 -28613 -28613 -0.00083814 -0.00076195 -0.00033335 6.9711e+05 2024-05-08 14:31:35,123 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.145657 Performance: 64.739 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 14:31:42,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 110.19 -17135 12077 -29212 -29212 -0.00050479 -0.00054765 -0.00022858 6.9729e+05 2024-05-08 14:31:58,704 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.152206 Performance: 64.741 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 14:32:07,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 108.33 -17335 11873 -29209 -29209 -0.00045717 -0.00026192 -0.00060956 6.9765e+05 2024-05-08 14:32:23,589 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.160758 Performance: 64.743 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 14:32:31,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 108.21 -17457 11860 -29317 -29317 -0.00052384 -0.00062861 -0.00076195 6.9789e+05 2024-05-08 14:32:48,217 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.162358 Performance: 64.745 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 14:32:53,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 110.27 -17078 12085 -29164 -29164 -0.00045717 -0.00043812 -0.00053336 6.9817e+05 2024-05-08 14:33:08,990 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.162250 Performance: 64.750 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 14:33:15,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 108.4 -17121 11880 -29001 -29001 -0.00059051 -0.00051431 -0.00065718 6.9843e+05 2024-05-08 14:33:31,281 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.163263 Performance: 64.754 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 14:33:36,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 111.01 -17028 12167 -29195 -29195 -0.00045717 -0.00038097 -0.0007429 6.9869e+05 2024-05-08 14:33:51,925 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.164380 Performance: 64.759 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 14:33:58,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 109.61 -17125 12014 -29139 -29139 -0.00053336 -0.00024763 -0.000781 6.9895e+05 2024-05-08 14:34:13,226 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.152250 Performance: 64.764 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 14:34:19,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 109.48 -17047 11999 -29046 -29046 -0.00038097 -0.00030478 -0.00076195 6.9923e+05 2024-05-08 14:34:34,955 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.156351 Performance: 64.769 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 14:34:39,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 108.84 -17097 11930 -29026 -29026 -0.00057146 -0.00099053 -0.00030478 6.9945e+05 2024-05-08 14:34:56,215 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.155221 Performance: 64.773 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 14:35:01,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 110.86 -16970 12151 -29120 -29120 -0.00060956 -0.00053336 -0.00011905 6.9972e+05 2024-05-08 14:35:17,119 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.150316 Performance: 64.778 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 14:35:26,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 108.15 -17204 11853 -29056 -29056 -0.0007048 -0.00076195 -0.00024763 6.9996e+05 2024-05-08 14:35:41,660 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.158090 Performance: 64.780 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 14:35:51,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 110.05 -17161 12062 -29223 -29223 -0.00081909 -0.00045717 -0.00040002 7.0018e+05 2024-05-08 14:36:07,910 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.160282 Performance: 64.781 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 14:36:14,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 111.51 -16830 12222 -29052 -29052 -0.00043812 -0.00057146 -0.00045717 7.0051e+05 2024-05-08 14:36:29,699 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.171199 Performance: 64.785 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 14:36:37,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 110.04 -17054 12060 -29114 -29114 -0.00043812 -0.00041907 -0.0007048 7.0072e+05 2024-05-08 14:36:53,059 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.168220 Performance: 64.788 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 14:36:58,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 110.19 -17064 12077 -29140 -29140 3.8097e-05 -0.00072385 -0.00029525 7.0098e+05 2024-05-08 14:37:14,882 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.152438 Performance: 64.792 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:37:21,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 112.32 -17067 12311 -29377 -29377 -0.00057146 -0.00036193 -0.00087624 7.0124e+05 2024-05-08 14:37:38,961 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.156009 Performance: 64.795 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:37:50,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 110.21 -17111 12079 -29190 -29190 -0.00022382 -0.00076195 -0.00047622 7.0154e+05 2024-05-08 14:38:07,734 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.166084 Performance: 64.793 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:38:13,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 109.88 -16999 12043 -29043 -29043 -0.00048574 -0.00064766 -0.00051431 7.0181e+05 2024-05-08 14:38:30,320 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.158704 Performance: 64.796 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:38:37,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 109.51 -17136 12002 -29138 -29138 -0.00041907 -0.00043812 -0.00060956 7.0203e+05 2024-05-08 14:38:51,841 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.146590 Performance: 64.801 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:38:57,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 110.57 -16885 12119 -29004 -29004 -0.00049527 -0.00087624 -0.0003905 7.023e+05 2024-05-08 14:39:12,693 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.147221 Performance: 64.806 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:39:19,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 110.74 -16981 12137 -29118 -29118 -0.00041907 -0.0003524 -0.00043812 7.0256e+05 2024-05-08 14:39:34,723 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.138373 Performance: 64.810 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:39:41,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 111.22 -16921 12190 -29110 -29110 -0.0007429 -0.00043812 -0.0007048 7.0278e+05 2024-05-08 14:39:56,188 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.132733 Performance: 64.815 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:40:03,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 109.58 -17049 12010 -29059 -29059 -0.00040002 -0.00033335 -0.00041907 7.0301e+05 2024-05-08 14:40:19,375 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.137783 Performance: 64.818 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:40:30,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 111.6 -16614 12231 -28845 -28845 -0.00053336 -0.00045717 -0.00060956 7.0326e+05 2024-05-08 14:40:45,768 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.148347 Performance: 64.818 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:40:51,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 109.11 -16883 11958 -28841 -28841 -0.00059051 -0.00063813 -0.00041907 7.0352e+05 2024-05-08 14:41:09,334 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.148033 Performance: 64.821 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:41:16,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 108.69 -17239 11913 -29152 -29152 -0.0004286 -0.00062861 -0.00038097 7.0374e+05 2024-05-08 14:41:32,026 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.152581 Performance: 64.824 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:41:38,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 109.86 -16926 12040 -28967 -28967 0.00011429 -0.00015239 -0.00051431 7.0399e+05 2024-05-08 14:41:54,413 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.153165 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:42:06,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 107.38 -17314 11769 -29083 -29083 -0.000781 -0.00068575 -0.00033335 7.043e+05 2024-05-08 14:42:21,558 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.150339 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:42:28,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 110.78 -16742 12142 -28884 -28884 -0.00061908 -0.00060956 -0.00036193 7.0455e+05 2024-05-08 14:42:44,677 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.156134 Performance: 64.831 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:42:51,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 109.82 -17307 12036 -29343 -29343 -0.00036193 -0.00050479 -0.00062861 7.0476e+05 2024-05-08 14:43:07,126 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.155642 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:43:15,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 110.84 -16888 12148 -29036 -29036 -0.00036669 -0.00019049 -0.00072385 7.0504e+05 2024-05-08 14:43:30,778 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.151545 Performance: 64.837 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:43:37,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 111.09 -16751 12176 -28927 -28927 -0.00057146 -0.00052384 -0.00053336 7.0526e+05 2024-05-08 14:43:53,056 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.129853 Performance: 64.841 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:44:44,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 109.52 -16859 12003 -28862 -28862 -0.00068575 -0.00064766 -0.0004286 7.0557e+05 2024-05-08 14:45:00,571 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.147298 Performance: 64.805 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:45:07,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 108.03 -17307 11841 -29147 -29147 -0.00030478 -0.00053336 0.00016191 7.058e+05 2024-05-08 14:45:23,601 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.144491 Performance: 64.808 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 14:45:30,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 110.1 -17035 12067 -29102 -29102 -0.00085719 -0.00011429 9.5243e-05 7.0609e+05 2024-05-08 14:45:46,531 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.147528 Performance: 64.811 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:45:52,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 108.96 -17045 11942 -28988 -28988 -0.00060956 -0.00093339 -0.00053336 7.0634e+05 2024-05-08 14:46:08,481 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.153868 Performance: 64.815 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:46:14,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 111.66 -16620 12238 -28858 -28858 -0.0006667 -0.00030478 -0.00059051 7.0664e+05 2024-05-08 14:46:30,464 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.154617 Performance: 64.820 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:46:38,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 111.42 -17060 12211 -29271 -29271 0 -0.00060956 -0.00026668 7.0684e+05 2024-05-08 14:46:55,938 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.192613 Performance: 64.821 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:47:02,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 110.64 -17105 12126 -29231 -29231 -0.00072385 -0.00064766 -0.00049527 7.0707e+05 2024-05-08 14:47:18,731 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.139212 Performance: 64.824 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 14:47:24,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 108.6 -17249 11902 -29151 -29151 -0.00022858 -0.00060956 -0.00051431 7.0738e+05 2024-05-08 14:47:40,324 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.150778 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:47:47,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 110.11 -16712 12068 -28780 -28780 -0.00045717 -0.00043812 -0.00082862 7.0768e+05 2024-05-08 14:48:03,235 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.144858 Performance: 64.832 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:48:10,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 108.29 -17179 11869 -29049 -29049 -0.00053336 -0.00036193 -0.00053336 7.0786e+05 2024-05-08 14:48:26,529 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.145039 Performance: 64.835 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:48:33,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 111.15 -16561 12182 -28742 -28742 -0.00057146 -0.00081909 -0.00041907 7.0811e+05 2024-05-08 14:48:48,835 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.149865 Performance: 64.839 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:48:55,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 109.37 -17063 11987 -29050 -29050 -0.00051431 -0.00068575 -0.00043812 7.0834e+05 2024-05-08 14:49:11,172 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.162034 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:49:25,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 110.68 -17068 12130 -29199 -29199 -0.00037145 -0.00030478 -0.00032383 7.0861e+05 2024-05-08 14:49:41,663 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.150709 Performance: 64.839 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:49:49,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 108.71 -16976 11914 -28890 -28890 -0.00050479 -0.00063337 -0.00060956 7.0885e+05 2024-05-08 14:50:05,388 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.152043 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:50:15,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 111.03 -16706 12169 -28875 -28875 -0.00037621 -0.00072385 -0.00034288 7.0916e+05 2024-05-08 14:50:34,160 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.152105 Performance: 64.840 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:50:40,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 110.63 -16915 12125 -29040 -29040 -0.00030478 -0.00083814 -0.00053336 7.0946e+05 2024-05-08 14:50:55,536 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.151436 Performance: 64.844 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 14:51:02,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 110.76 -17091 12139 -29230 -29230 -0.00053336 -0.00085719 -0.00047622 7.0974e+05 2024-05-08 14:51:24,307 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.157892 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 14:51:31,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 110.97 -17224 12162 -29386 -29386 -0.00022858 -0.00041907 -0.00067623 7.1001e+05 2024-05-08 14:51:46,644 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.163985 Performance: 64.846 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 14:51:53,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 110.77 -16902 12140 -29042 -29042 -0.00045717 -0.00060956 -0.00062861 7.1029e+05 2024-05-08 14:52:07,743 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.158738 Performance: 64.851 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 14:52:17,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 110.11 -17052 12069 -29121 -29121 -0.00060956 -0.00041907 -0.00091434 7.1051e+05 2024-05-08 14:52:31,978 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.161724 Performance: 64.853 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 14:52:39,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 110.34 -16969 12093 -29062 -29062 -0.0006667 -0.00072385 -0.00057146 7.108e+05 2024-05-08 14:52:54,582 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.164296 Performance: 64.857 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 14:53:00,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 109.23 -17252 11972 -29224 -29224 -0.00068575 -0.00080005 -0.00028573 7.1105e+05 2024-05-08 14:53:15,368 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.158446 Performance: 64.862 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 14:53:21,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 108.78 -17039 11922 -28961 -28961 -0.00064766 -0.00068575 -0.00024763 7.113e+05 2024-05-08 14:53:37,234 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.160711 Performance: 64.866 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 14:53:42,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 110.2 -17116 12078 -29194 -29194 -0.00059051 -0.00041431 -0.00034288 7.1154e+05 2024-05-08 14:53:58,276 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.152977 Performance: 64.871 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 14:54:04,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 108.62 -17399 11905 -29304 -29304 -0.00027144 -0.0003143 -0.00022858 7.118e+05 2024-05-08 14:54:20,041 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.153271 Performance: 64.875 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 14:54:26,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 111.49 -16969 12219 -29188 -29188 -0.00060956 -0.00083814 -0.00022858 7.1202e+05 2024-05-08 14:54:41,949 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.146765 Performance: 64.879 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:54:51,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 110.36 -17176 12096 -29272 -29272 -0.00049527 -0.00049527 -0.00073337 7.1229e+05 2024-05-08 14:55:06,654 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.142367 Performance: 64.881 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:55:19,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 109.03 -17212 11950 -29161 -29161 -0.00047622 -0.00053336 -0.00032383 7.1257e+05 2024-05-08 14:55:34,569 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.144006 Performance: 64.880 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:55:44,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 109.73 -17207 12027 -29234 -29234 -0.0007048 -0.00030478 -0.00034288 7.1282e+05 2024-05-08 14:56:00,565 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.143025 Performance: 64.880 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:56:08,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 110.15 -17077 12072 -29149 -29149 -0.00049527 -0.0006667 -0.00040002 7.131e+05 2024-05-08 14:56:23,779 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.149063 Performance: 64.883 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:56:36,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 110.09 -17146 12066 -29212 -29212 -0.00020954 -0.00064766 -0.00045717 7.1337e+05 2024-05-08 14:56:51,368 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.153064 Performance: 64.883 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:56:57,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 111.04 -16901 12170 -29071 -29071 -0.00047622 -0.00030478 -0.00087624 7.1366e+05 2024-05-08 14:57:12,453 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.149901 Performance: 64.887 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:57:21,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 111.17 -16835 12184 -29019 -29019 -0.00081909 -0.00071909 -0.000781 7.1392e+05 2024-05-08 14:57:37,538 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.144184 Performance: 64.889 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:57:43,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 108.64 -16940 11907 -28847 -28847 -5.7146e-05 -0.00099053 -0.00076195 7.1422e+05 2024-05-08 14:57:59,103 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.151601 Performance: 64.893 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 14:58:05,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 109.46 -17143 11997 -29140 -29140 -0.00043812 -0.00065718 -0.00038097 7.1445e+05 2024-05-08 14:58:21,525 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.153587 Performance: 64.897 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 14:58:29,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 110.75 -16692 12139 -28831 -28831 -0.00087624 -0.0005286 -0.00041907 7.1472e+05 2024-05-08 14:58:44,942 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.140315 Performance: 64.900 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 14:58:52,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 109.33 -17045 11982 -29027 -29027 -0.00036193 -0.00015239 -0.00051431 7.1491e+05 2024-05-08 14:59:08,278 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.149029 Performance: 64.902 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 14:59:14,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 109.85 -16773 12039 -28812 -28812 -0.00047622 -0.00083814 -0.00069528 7.1517e+05 2024-05-08 14:59:30,445 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.152301 Performance: 64.906 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 14:59:37,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 109.95 -17094 12051 -29144 -29144 -0.00053336 -0.00064766 -0.00036193 7.1539e+05 2024-05-08 14:59:52,435 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.154974 Performance: 64.910 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 14:59:57,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 110.35 -16789 12094 -28884 -28884 -0.00038097 -0.00020954 -0.00040002 7.1567e+05 2024-05-08 15:00:14,925 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.153516 Performance: 64.914 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:00:23,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 110.63 -17044 12125 -29168 -29168 -1.9049e-05 -0.00024763 -0.00022858 7.1589e+05 2024-05-08 15:00:39,555 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.158791 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:00:50,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 108.53 -17061 11894 -28955 -28955 -0.00045717 -0.00085719 -0.00076195 7.1616e+05 2024-05-08 15:01:05,554 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.138300 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:01:17,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 110.53 -17215 12114 -29328 -29328 -0.00020954 -0.00057146 -0.00055241 7.1644e+05 2024-05-08 15:01:32,745 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.150461 Performance: 64.916 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:01:40,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 110.01 -17154 12057 -29210 -29210 -0.00034288 -0.00030954 -0.00047384 7.1667e+05 2024-05-08 15:01:55,418 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.153469 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:02:03,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 110.1 -17187 12067 -29253 -29253 -0.00072385 -0.00028573 0 7.1692e+05 2024-05-08 15:02:18,622 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.149224 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:02:33,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 110.72 -16934 12135 -29069 -29069 -0.00051431 -0.00046669 -0.00041907 7.1716e+05 2024-05-08 15:02:49,158 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.154467 Performance: 64.919 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:02:55,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 110.73 -16916 12136 -29052 -29052 -0.00053336 -0.00086672 -0.00045717 7.1741e+05 2024-05-08 15:03:11,788 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.158318 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:03:18,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 109.37 -17412 11987 -29399 -29399 -0.00055241 -0.00038097 -0.00036193 7.1765e+05 2024-05-08 15:03:33,879 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.154678 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 15:03:40,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 111.34 -17013 12203 -29216 -29216 -0.00056194 -0.00060956 -0.00022858 7.1792e+05 2024-05-08 15:03:55,676 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.162617 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:04:03,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 111.61 -17056 12233 -29289 -29289 -0.00076195 -0.00076195 -0.00080005 7.1813e+05 2024-05-08 15:04:18,789 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.159035 Performance: 64.933 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:04:24,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 109.11 -17470 11959 -29429 -29429 -0.00058099 -0.00040002 -0.00045717 7.1843e+05 2024-05-08 15:04:41,829 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.157428 Performance: 64.936 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:04:47,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 108.48 -17192 11890 -29082 -29082 -0.00062861 -0.00038097 -0.00054289 7.1876e+05 2024-05-08 15:05:03,672 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.162459 Performance: 64.941 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:05:10,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 110.44 -16943 12104 -29047 -29047 -0.00083814 -0.00064766 -0.00072385 7.1899e+05 2024-05-08 15:05:26,371 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.164619 Performance: 64.944 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:05:35,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 109.59 -17047 12011 -29058 -29058 -0.00060956 -0.00057146 -0.00045717 7.1928e+05 2024-05-08 15:05:50,805 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.162708 Performance: 64.946 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 15:05:58,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 110.53 -17150 12114 -29264 -29264 -0.00030478 -0.00053336 -0.00062861 7.1954e+05 2024-05-08 15:06:14,722 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.163060 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 15:06:22,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 109.76 -17048 12030 -29078 -29078 -0.00089529 -0.00043812 -0.00045717 7.1976e+05 2024-05-08 15:06:37,188 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.158592 Performance: 64.952 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 15:06:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 111.28 -16919 12196 -29116 -29116 -0.00028573 -0.00030478 -0.00038097 7.2005e+05 2024-05-08 15:06:59,531 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.161089 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 15:07:04,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 110.1 -16859 12067 -28926 -28926 -0.00068575 -0.00016191 -0.00055241 7.2031e+05 2024-05-08 15:07:23,705 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.162651 Performance: 64.958 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 15:07:29,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 110.09 -17194 12066 -29261 -29261 -0.00064766 -0.00038097 -0.00050479 7.2055e+05 2024-05-08 15:07:45,716 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.161486 Performance: 64.962 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 15:07:51,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 109.73 -17079 12027 -29106 -29106 -0.0007429 -0.00032383 -0.00022858 7.2083e+05 2024-05-08 15:08:06,459 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.152612 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 15:08:13,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 109.09 -17281 11957 -29238 -29238 -0.00045717 -0.00052384 -0.00060956 7.211e+05 2024-05-08 15:08:30,139 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.152621 Performance: 64.969 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 15:08:38,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 110.2 -17320 12078 -29398 -29398 -0.00041907 -0.00084767 -9.5243e-05 7.2137e+05 2024-05-08 15:08:53,501 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.154325 Performance: 64.972 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 15:08:59,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 109.76 -16881 12030 -28911 -28911 -0.00083814 -0.00053336 -0.00045717 7.2168e+05 2024-05-08 15:09:14,653 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.155947 Performance: 64.977 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 15:09:19,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 109.69 -17213 12023 -29235 -29235 -0.00038097 -0.00059051 0 7.2189e+05 2024-05-08 15:09:35,227 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.148046 Performance: 64.982 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 15:09:42,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 110.82 -17246 12146 -29391 -29391 -0.00045717 -0.00055241 -0.00057146 7.2212e+05 2024-05-08 15:09:57,451 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.153484 Performance: 64.986 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 15:10:04,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 110.9 -17206 12155 -29361 -29361 -0.00030478 -0.00053336 -0.00026668 7.2244e+05 2024-05-08 15:10:20,035 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.159741 Performance: 64.989 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 15:10:26,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 109.99 -16958 12055 -29013 -29013 -0.00040002 -0.00026668 -0.00055241 7.2274e+05 2024-05-08 15:10:42,341 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.159925 Performance: 64.993 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 15:10:48,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 111.02 -17030 12168 -29198 -29198 -0.00045717 -0.00015239 -7.6195e-05 7.2298e+05 2024-05-08 15:11:04,422 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.159595 Performance: 64.997 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 15:11:10,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 109.3 -17383 11979 -29362 -29362 -0.00083814 -0.00043812 -0.00045717 7.232e+05 2024-05-08 15:11:25,843 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.169453 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 15:11:30,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 111 -16830 12166 -28996 -28996 -0.00049527 -0.00081909 -0.00030478 7.235e+05 2024-05-08 15:11:47,483 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.156959 Performance: 65.005 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 15:11:55,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 110.77 -17283 12141 -29424 -29424 -0.00057146 -0.00058099 -0.00038097 7.2374e+05 2024-05-08 15:12:11,946 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.150404 Performance: 65.007 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 15:12:19,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 110.36 -17284 12095 -29379 -29379 -0.00034288 -0.0003143 -0.00029049 7.2399e+05 2024-05-08 15:12:35,206 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.164801 Performance: 65.010 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 15:12:41,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 110.33 -17157 12092 -29249 -29249 -0.00051431 -0.00051431 -0.00049527 7.243e+05 2024-05-08 15:12:57,077 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.161051 Performance: 65.014 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 15:13:05,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 112.05 -16913 12281 -29195 -29195 -0.00038097 -0.00060956 -0.00086672 7.2459e+05 2024-05-08 15:13:20,842 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.149477 Performance: 65.017 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 15:13:27,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 109.96 -17028 12051 -29079 -29079 -0.00055241 -0.00038097 -0.00049527 7.248e+05 2024-05-08 15:13:43,460 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.150167 Performance: 65.020 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 15:13:48,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 110.75 -16846 12138 -28984 -28984 -0.00060956 -0.00064766 -0.00026668 7.251e+05 2024-05-08 15:14:05,167 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.154701 Performance: 65.024 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 15:14:11,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 110.3 -17088 12089 -29177 -29177 -0.00068575 -0.00032383 -0.00066194 7.2533e+05 2024-05-08 15:14:27,238 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.156582 Performance: 65.028 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 15:14:32,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 108.33 -17253 11873 -29126 -29126 -0.00057146 -0.00025716 -0.00041907 7.2556e+05 2024-05-08 15:14:47,914 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.152163 Performance: 65.033 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 15:14:54,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 110.79 -16980 12143 -29122 -29122 -0.00045717 -0.00091434 -0.00064766 7.2588e+05 2024-05-08 15:15:10,370 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.145940 Performance: 65.037 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 15:15:16,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 109.06 -17197 11953 -29150 -29150 -0.00068575 -0.00068575 0.00029525 7.261e+05 2024-05-08 15:15:32,285 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.167968 Performance: 65.041 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 15:15:38,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 109.76 -16903 12030 -28932 -28932 -0.00053336 -0.00088576 -0.00034288 7.263e+05 2024-05-08 15:15:53,519 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.155138 Performance: 65.045 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 15:15:59,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 110.34 -16898 12094 -28992 -28992 -0.00052384 -0.00057146 -0.00049527 7.2654e+05 2024-05-08 15:16:15,585 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.157158 Performance: 65.049 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 15:16:22,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 110.74 -16794 12137 -28930 -28930 -0.0009191 -0.00045717 -0.00054289 7.268e+05 2024-05-08 15:16:37,588 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.152452 Performance: 65.053 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 15:16:43,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 111.04 -16667 12170 -28836 -28836 -0.00040002 -0.0003905 -0.0003905 7.2712e+05 2024-05-08 15:16:59,567 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.161409 Performance: 65.057 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 15:17:05,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 108.65 -17109 11908 -29017 -29017 -0.00040002 -0.00076195 -0.00060956 7.2732e+05 2024-05-08 15:17:24,501 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.184446 Performance: 65.058 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 15:17:30,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 109.52 -16795 12003 -28798 -28798 -0.00053336 -0.00045717 -0.00041907 7.2762e+05 2024-05-08 15:17:46,372 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.162842 Performance: 65.062 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 15:17:52,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 110.16 -17031 12073 -29104 -29104 -0.00030478 -0.0010001 -0.00040002 7.2779e+05 2024-05-08 15:18:09,060 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.154409 Performance: 65.066 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 15:18:15,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 110.48 -16987 12109 -29096 -29096 -0.00077147 -0.00095243 -0.00030478 7.2806e+05 2024-05-08 15:18:31,588 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.157359 Performance: 65.069 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 15:18:37,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 109.33 -17052 11983 -29035 -29035 -0.00057146 -0.00041907 -7.6195e-05 7.2832e+05 2024-05-08 15:18:55,534 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.157961 Performance: 65.072 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 15:19:01,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 109.86 -16922 12041 -28963 -28963 -0.00068575 -0.00040955 -0.00037145 7.2856e+05 2024-05-08 15:19:17,206 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.152366 Performance: 65.076 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 15:19:22,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 110.97 -16988 12162 -29151 -29151 -0.00060956 -0.00038097 -0.00068575 7.2879e+05 2024-05-08 15:19:38,597 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.155449 Performance: 65.080 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 15:19:43,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 109.7 -16890 12023 -28913 -28913 -0.00022858 -0.00091434 -0.0003524 7.2907e+05 2024-05-08 15:20:01,198 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.164298 Performance: 65.084 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 15:20:07,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 111.68 -16635 12241 -28876 -28876 -0.0006667 -0.00032383 -0.00036193 7.2935e+05 2024-05-08 15:20:23,551 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.166574 Performance: 65.087 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:20:30,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 111 -16965 12166 -29131 -29131 -0.00021906 -0.00053336 -0.00022858 7.2962e+05 2024-05-08 15:20:45,160 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.163902 Performance: 65.091 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:20:56,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 109.71 -16970 12024 -28994 -28994 -0.00027621 -0.00060956 -0.00080005 7.2985e+05 2024-05-08 15:21:12,697 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.156479 Performance: 65.091 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:21:19,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 110.67 -17005 12129 -29134 -29134 -0.000781 -0.00041907 -0.00043812 7.301e+05 2024-05-08 15:21:35,346 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.160388 Performance: 65.094 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:21:41,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 110.4 -16891 12100 -28991 -28991 -0.00060956 -0.00062861 -0.00038097 7.3035e+05 2024-05-08 15:21:57,401 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.160610 Performance: 65.098 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:22:04,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 110.45 -17018 12106 -29123 -29123 -0.00057146 -0.00060956 -0.0006667 7.3059e+05 2024-05-08 15:22:21,291 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.162534 Performance: 65.100 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 15:22:27,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 110.74 -16993 12138 -29131 -29131 -0.00038097 -0.0010286 -0.00059051 7.3087e+05 2024-05-08 15:22:42,731 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.160374 Performance: 65.104 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 15:22:49,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 111.43 -17075 12213 -29288 -29288 -0.00072385 -0.00043812 -0.00083814 7.311e+05 2024-05-08 15:23:04,627 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.160662 Performance: 65.108 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 15:23:10,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 108.65 -17244 11908 -29152 -29152 -0.00030478 -0.0007048 -0.00057146 7.3135e+05 2024-05-08 15:23:26,720 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.170387 Performance: 65.112 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 15:23:33,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 108.16 -17232 11855 -29086 -29086 9.5243e-05 -0.00045717 -0.00051431 7.3162e+05 2024-05-08 15:23:48,208 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.149558 Performance: 65.117 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 15:23:56,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 110.39 -16979 12099 -29078 -29078 -0.00037145 -0.00077147 -0.00055241 7.3188e+05 2024-05-08 15:24:11,882 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.147704 Performance: 65.119 ns/day 0.369 hours/ns 3.768 steps/s 2024-05-08 15:24:18,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 111.27 -16826 12196 -29022 -29022 -0.00055241 -0.00044764 -0.00038574 7.3214e+05 2024-05-08 15:24:34,679 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.162267 Performance: 65.122 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 15:24:46,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 109.14 -17091 11962 -29053 -29053 -0.00045717 -0.00053813 -0.00052384 7.3241e+05 2024-05-08 15:25:02,430 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.139155 Performance: 65.121 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 15:25:10,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 109.12 -16861 11960 -28821 -28821 -0.00049527 -0.00030478 -0.00053336 7.3264e+05 2024-05-08 15:25:26,192 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.153549 Performance: 65.124 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 15:25:32,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 110.28 -16797 12087 -28883 -28883 -0.00045717 -0.00099529 -0.00045717 7.3288e+05 2024-05-08 15:25:48,872 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.149608 Performance: 65.127 ns/day 0.369 hours/ns 3.769 steps/s 2024-05-08 15:25:55,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 109.84 -16951 12038 -28989 -28989 -0.00045717 -0.00077147 -0.000781 7.3309e+05 2024-05-08 15:26:11,715 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.152593 Performance: 65.130 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 15:26:19,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 109.14 -17040 11961 -29001 -29001 -0.00045717 -0.00045717 -0.00038097 7.3334e+05 2024-05-08 15:26:35,298 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.153801 Performance: 65.132 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 15:26:44,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 109.87 -17006 12042 -29048 -29048 -0.00024763 -0.00048574 -0.00045717 7.3354e+05 2024-05-08 15:26:59,921 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.151773 Performance: 65.134 ns/day 0.368 hours/ns 3.769 steps/s 2024-05-08 15:27:04,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 109.99 -17280 12055 -29334 -29334 -3.8097e-05 -0.00064766 -0.00047622 7.3383e+05 2024-05-08 15:27:20,678 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.162723 Performance: 65.139 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:27:29,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 110.8 -16931 12143 -29075 -29075 -0.00092386 -0.00060956 0 7.3411e+05 2024-05-08 15:27:44,516 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.152559 Performance: 65.141 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:27:50,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 108.88 -17247 11933 -29180 -29180 -0.00072385 -0.00038097 -0.00026668 7.343e+05 2024-05-08 15:28:06,484 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.152572 Performance: 65.145 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:28:14,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 109.41 -17259 11992 -29251 -29251 -0.00053336 -0.00038574 -0.00064766 7.3454e+05 2024-05-08 15:28:29,700 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.155206 Performance: 65.148 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:28:36,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 109.15 -17388 11963 -29351 -29351 -0.00080005 -0.00049527 -0.00045717 7.348e+05 2024-05-08 15:28:51,967 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.152167 Performance: 65.152 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:29:00,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 109.64 -17045 12017 -29062 -29062 -0.00022858 -0.00087148 -0.0006667 7.3503e+05 2024-05-08 15:29:15,949 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.190837 Performance: 65.154 ns/day 0.368 hours/ns 3.770 steps/s 2024-05-08 15:29:21,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 109.67 -16805 12020 -28825 -28825 -0.00034288 -0.00030478 -0.00019049 7.3534e+05 2024-05-08 15:29:38,536 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.156062 Performance: 65.157 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 15:29:45,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 112.3 -16712 12308 -29020 -29020 -0.0004286 -7.6195e-05 -0.00034288 7.3558e+05 2024-05-08 15:30:00,894 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.147760 Performance: 65.161 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 15:30:10,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 109.32 -17007 11981 -28988 -28988 -0.00060956 -0.00025716 -0.00087624 7.358e+05 2024-05-08 15:30:25,449 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.151081 Performance: 65.162 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 15:30:31,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 110.56 -17088 12117 -29205 -29205 -0.00051431 -0.00064766 -0.00020954 7.3602e+05 2024-05-08 15:30:46,265 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.146053 Performance: 65.167 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 15:30:54,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 112.41 -16651 12320 -28971 -28971 -0.00022858 -0.00045717 -0.00053336 7.3632e+05 2024-05-08 15:31:09,492 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.152881 Performance: 65.170 ns/day 0.368 hours/ns 3.771 steps/s 2024-05-08 15:31:15,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 110.95 -16907 12161 -29068 -29068 -0.00072385 -0.00062861 -0.0007429 7.3652e+05 2024-05-08 15:31:30,763 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.156702 Performance: 65.175 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 15:31:36,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 108.78 -17177 11923 -29099 -29099 -0.00068575 -0.00064766 -0.00028573 7.3677e+05 2024-05-08 15:31:51,477 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.157813 Performance: 65.180 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 15:32:00,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 111.15 -17254 12182 -29435 -29435 -0.00064766 -0.00041907 -0.0005667 7.3701e+05 2024-05-08 15:32:16,251 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.154435 Performance: 65.181 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 15:32:22,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 109.41 -17309 11992 -29300 -29300 -0.00029525 -0.00034288 -0.00040955 7.3731e+05 2024-05-08 15:32:37,989 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.159540 Performance: 65.185 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 15:32:44,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 109.75 -16943 12029 -28972 -28972 -0.0007429 -0.00045717 -0.00049527 7.3756e+05 2024-05-08 15:33:00,458 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.156110 Performance: 65.189 ns/day 0.368 hours/ns 3.772 steps/s 2024-05-08 15:33:10,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 111.47 -16656 12217 -28873 -28873 -0.00036193 -0.00077147 -0.00026668 7.3783e+05 2024-05-08 15:33:25,638 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.155633 Performance: 65.190 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 15:33:31,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 110.08 -17253 12065 -29318 -29318 -0.00013334 -0.00041907 -0.00083814 7.3805e+05 2024-05-08 15:33:46,928 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.168473 Performance: 65.194 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 15:33:52,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 110.52 -16992 12113 -29105 -29105 -0.00034288 -0.00068575 -0.00053336 7.3828e+05 2024-05-08 15:34:08,233 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.165964 Performance: 65.199 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 15:34:16,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 110.45 -17283 12105 -29388 -29388 -0.00026668 -0.00019049 -0.00028573 7.3854e+05 2024-05-08 15:34:31,336 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.150197 Performance: 65.201 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 15:34:37,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 110.29 -17120 12088 -29208 -29208 -0.00057146 -0.00014287 -0.0003905 7.3878e+05 2024-05-08 15:34:52,837 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.159259 Performance: 65.206 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 15:35:01,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 109.67 -16951 12019 -28970 -28970 -0.00051431 -0.00075242 -0.00050479 7.3906e+05 2024-05-08 15:35:18,097 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.172830 Performance: 65.207 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:35:24,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 110.94 -16981 12160 -29140 -29140 -0.00053336 -0.00012382 -0.00026668 7.3927e+05 2024-05-08 15:35:40,786 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.156940 Performance: 65.210 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:35:49,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 110.49 -16978 12110 -29088 -29088 -0.00034288 -0.00080957 -0.00030478 7.3959e+05 2024-05-08 15:36:04,852 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.151755 Performance: 65.212 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:36:11,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 109.83 -17001 12038 -29039 -29039 -0.0003524 -0.00053336 -0.00026668 7.3981e+05 2024-05-08 15:36:27,407 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.147599 Performance: 65.215 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:36:38,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 106.93 -17502 11719 -29221 -29221 -0.00053336 -0.00058099 -0.00036193 7.4002e+05 2024-05-08 15:36:54,890 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.145094 Performance: 65.215 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:37:03,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 112.12 -16766 12288 -29054 -29054 -0.00036193 -0.00073337 -0.00022858 7.4032e+05 2024-05-08 15:37:19,978 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.145923 Performance: 65.216 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:37:26,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 109.46 -17159 11997 -29156 -29156 -0.00057146 -0.00091434 -0.00015239 7.4055e+05 2024-05-08 15:37:42,529 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.161587 Performance: 65.219 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:37:52,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 108.21 -17212 11860 -29072 -29072 -0.00012382 -0.00030478 -0.00051431 7.4078e+05 2024-05-08 15:38:10,157 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.148466 Performance: 65.218 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:38:15,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 110.53 -16966 12114 -29080 -29080 -0.00083814 -0.00036193 -0.00059051 7.411e+05 2024-05-08 15:38:31,992 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.164229 Performance: 65.222 ns/day 0.368 hours/ns 3.774 steps/s 2024-05-08 15:38:38,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 110.34 -16975 12093 -29068 -29068 -0.00041907 -0.00034764 -0.00063813 7.4136e+05 2024-05-08 15:38:54,071 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.166393 Performance: 65.226 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 15:39:00,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 107.93 -17189 11829 -29018 -29018 -0.00051431 -0.00080005 -0.0003905 7.4158e+05 2024-05-08 15:39:15,489 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.163161 Performance: 65.230 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 15:39:21,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 110.01 -16926 12057 -28984 -28984 -0.00054289 -0.00048574 -0.00020954 7.4186e+05 2024-05-08 15:39:36,332 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.157198 Performance: 65.235 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 15:39:42,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 110.01 -16694 12058 -28751 -28751 -0.00038097 -0.00026192 -5.7146e-05 7.4213e+05 2024-05-08 15:39:58,429 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.160366 Performance: 65.239 ns/day 0.368 hours/ns 3.775 steps/s 2024-05-08 15:40:04,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 108.89 -17010 11934 -28945 -28945 -0.00044764 -0.00040002 -0.00049527 7.4237e+05 2024-05-08 15:40:19,548 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.162846 Performance: 65.243 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 15:40:28,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 108.81 -17026 11926 -28952 -28952 -0.00045717 -0.00066194 -0.00041907 7.4261e+05 2024-05-08 15:40:43,475 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.164225 Performance: 65.245 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 15:40:51,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 108.86 -16851 11931 -28782 -28782 -0.00045717 -0.00038097 -0.00057146 7.4287e+05 2024-05-08 15:41:06,251 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.160080 Performance: 65.248 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 15:41:11,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 109.31 -16970 11981 -28950 -28950 -0.00049527 -0.0007429 -0.00011429 7.4308e+05 2024-05-08 15:41:26,256 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.153897 Performance: 65.254 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 15:41:33,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 110.48 -17117 12109 -29226 -29226 -0.00020954 -0.00072385 -0.00019049 7.4333e+05 2024-05-08 15:41:49,216 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.158813 Performance: 65.257 ns/day 0.368 hours/ns 3.776 steps/s 2024-05-08 15:41:54,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 110.71 -16597 12134 -28731 -28731 -2.8573e-05 -0.00081909 -0.00049527 7.4356e+05 2024-05-08 15:42:09,482 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.142949 Performance: 65.262 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:42:15,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 111.08 -16751 12174 -28925 -28925 -2.8573e-05 -0.00057146 -0.00059051 7.438e+05 2024-05-08 15:42:31,159 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.130059 Performance: 65.266 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:42:38,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 110.43 -16710 12103 -28813 -28813 -0.00064766 -0.00012382 -0.00015239 7.4406e+05 2024-05-08 15:42:57,681 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.141611 Performance: 65.266 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:43:05,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 110.14 -17100 12072 -29172 -29172 -0.00043812 -0.00060956 -0.00038097 7.4424e+05 2024-05-08 15:43:20,775 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.141913 Performance: 65.269 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:43:27,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 110.62 -16566 12124 -28690 -28690 -0.00076195 -0.00057146 -0.00015953 7.4456e+05 2024-05-08 15:43:43,355 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.153259 Performance: 65.272 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:43:52,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 110.19 -16882 12077 -28958 -28958 -0.0006667 -0.00068575 -0.00033335 7.4475e+05 2024-05-08 15:44:07,577 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.155665 Performance: 65.274 ns/day 0.368 hours/ns 3.777 steps/s 2024-05-08 15:44:14,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 108.6 -17046 11902 -28949 -28949 -0.00015239 -0.00061908 -0.00083814 7.4501e+05 2024-05-08 15:44:29,824 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.157069 Performance: 65.278 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 15:44:36,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 110.1 -16892 12067 -28959 -28959 -0.00023811 -0.00057146 -0.0001762 7.4526e+05 2024-05-08 15:44:52,067 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.161097 Performance: 65.281 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 15:44:57,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 110.58 -16555 12120 -28675 -28675 -0.00095243 -0.00053336 -0.00032383 7.4551e+05 2024-05-08 15:45:15,116 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.151602 Performance: 65.284 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 15:45:21,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 111.99 -16918 12274 -29193 -29193 -0.00072385 -0.00063813 -0.00051431 7.4571e+05 2024-05-08 15:45:36,785 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.151958 Performance: 65.288 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 15:45:44,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 109.96 -17147 12051 -29198 -29198 -0.00038097 -0.00049527 -0.00055241 7.4593e+05 2024-05-08 15:45:59,397 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.150571 Performance: 65.292 ns/day 0.368 hours/ns 3.778 steps/s 2024-05-08 15:46:05,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 110.74 -17107 12138 -29244 -29244 -0.00017144 -0.00060956 -0.00043812 7.4621e+05 2024-05-08 15:46:22,461 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.156480 Performance: 65.294 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 15:46:27,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 111.76 -16835 12249 -29084 -29084 -0.00045717 -0.00046669 -0.00049527 7.4651e+05 2024-05-08 15:46:43,134 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.160439 Performance: 65.299 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 15:46:48,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 110.93 -16984 12158 -29141 -29141 -0.00040002 -0.00063813 -0.00053336 7.4673e+05 2024-05-08 15:47:04,158 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.148716 Performance: 65.304 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 15:47:10,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 109.17 -17316 11965 -29281 -29281 -0.00038097 -0.00038097 -0.00049527 7.4695e+05 2024-05-08 15:47:26,221 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.146148 Performance: 65.308 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 15:47:33,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 111.09 -16814 12176 -28989 -28989 -0.00049527 -0.00044764 -0.00045717 7.4725e+05 2024-05-08 15:47:50,922 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.157760 Performance: 65.309 ns/day 0.367 hours/ns 3.779 steps/s 2024-05-08 15:47:57,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 111.4 -16900 12209 -29109 -29109 -0.00032383 -0.00041907 -0.00034288 7.4748e+05 2024-05-08 15:48:12,202 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.142671 Performance: 65.314 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:48:19,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 110.27 -16854 12086 -28940 -28940 -0.00034288 -0.00030478 -0.00038097 7.4775e+05 2024-05-08 15:48:34,821 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.135454 Performance: 65.317 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:48:40,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 111.16 -16874 12184 -29058 -29058 -0.00034288 -0.00059051 -0.00080005 7.4803e+05 2024-05-08 15:48:56,519 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.144976 Performance: 65.321 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:49:02,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 110.52 -16938 12113 -29051 -29051 -0.00047622 -0.00064766 -0.00015239 7.4829e+05 2024-05-08 15:49:18,832 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.141664 Performance: 65.324 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:49:24,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 110.24 -17189 12083 -29271 -29271 -0.0004286 -0.00072385 -0.00015239 7.485e+05 2024-05-08 15:49:40,926 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.136169 Performance: 65.328 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:49:54,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 109.48 -16824 11999 -28823 -28823 -0.00045717 -0.00053336 -0.0006667 7.4878e+05 2024-05-08 15:50:15,225 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.149865 Performance: 65.321 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:50:20,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 110.29 -16971 12088 -29059 -29059 -0.0003524 -0.00057622 -0.00050479 7.4902e+05 2024-05-08 15:50:36,928 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.147876 Performance: 65.325 ns/day 0.367 hours/ns 3.780 steps/s 2024-05-08 15:50:41,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 110.42 -17037 12102 -29139 -29139 -0.00060956 -0.00055241 -0.00069528 7.4928e+05 2024-05-08 15:50:59,404 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.137268 Performance: 65.329 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:51:04,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 108.22 -17094 11861 -28955 -28955 -0.00062861 -0.00072385 -0.00036193 7.4959e+05 2024-05-08 15:51:21,263 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.136426 Performance: 65.333 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:51:25,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 110.18 -17142 12075 -29218 -29218 -0.00047622 -0.00051431 0.00030478 7.4984e+05 2024-05-08 15:51:44,078 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.148587 Performance: 65.336 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:51:53,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 112.43 -17056 12323 -29379 -29379 -0.00043812 -0.00053336 -0.00076195 7.5007e+05 2024-05-08 15:52:09,236 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.146792 Performance: 65.337 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:52:15,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 109.01 -17400 11947 -29348 -29348 -0.00045717 -0.00022858 -0.00045717 7.5037e+05 2024-05-08 15:52:31,173 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.152226 Performance: 65.340 ns/day 0.367 hours/ns 3.781 steps/s 2024-05-08 15:52:37,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 108.53 -17409 11895 -29304 -29304 -0.00068575 -0.00057146 -0.0005286 7.5059e+05 2024-05-08 15:52:52,542 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.160434 Performance: 65.345 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 15:52:58,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 110.48 -17039 12109 -29149 -29149 -0.00038097 -0.00072385 -0.00076195 7.5085e+05 2024-05-08 15:53:14,130 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.152514 Performance: 65.349 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 15:53:20,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 108.68 -17376 11911 -29287 -29287 -0.00081909 -0.00081909 -0.0007048 7.5109e+05 2024-05-08 15:53:35,923 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.193951 Performance: 65.353 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 15:53:41,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 108.98 -17245 11945 -29190 -29190 -0.000781 -0.00076195 -0.00026668 7.5135e+05 2024-05-08 15:53:56,949 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.157333 Performance: 65.357 ns/day 0.367 hours/ns 3.782 steps/s 2024-05-08 15:54:02,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 109 -17293 11947 -29240 -29240 -0.00068575 -0.00049527 -0.00068575 7.5162e+05 2024-05-08 15:54:17,813 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.152470 Performance: 65.362 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:54:22,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 109.12 -17262 11960 -29222 -29222 -0.00054289 -0.00055241 -0.00049527 7.5187e+05 2024-05-08 15:54:39,621 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.150881 Performance: 65.366 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:54:45,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 110.01 -17024 12057 -29081 -29081 -0.00053336 -0.00036193 -0.00053336 7.5209e+05 2024-05-08 15:55:01,719 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.164494 Performance: 65.369 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:55:06,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 110.81 -17099 12145 -29244 -29244 -0.00038097 -0.00064766 -0.00026668 7.5237e+05 2024-05-08 15:55:22,464 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.160632 Performance: 65.374 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:55:30,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 109.76 -17333 12030 -29364 -29364 -0.00050955 -0.00065718 -0.00019049 7.5261e+05 2024-05-08 15:55:46,430 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.149588 Performance: 65.376 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:55:52,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 108.48 -17472 11890 -29362 -29362 -0.00080005 -0.00020954 -0.00043812 7.529e+05 2024-05-08 15:56:08,490 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.159277 Performance: 65.380 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:56:24,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 110.11 -17166 12068 -29234 -29234 -0.0004286 -0.00034288 -0.00076195 7.5313e+05 2024-05-08 15:56:39,907 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.150179 Performance: 65.376 ns/day 0.367 hours/ns 3.783 steps/s 2024-05-08 15:56:46,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 111.59 -17135 12231 -29366 -29366 -0.000781 -0.00030478 -0.00032383 7.5339e+05 2024-05-08 15:57:02,171 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.155693 Performance: 65.379 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:57:12,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 110.33 -17233 12093 -29326 -29326 -0.00045717 -0.00045717 -0.00034288 7.5367e+05 2024-05-08 15:57:28,320 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.153342 Performance: 65.380 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:57:36,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 110.82 -17031 12146 -29177 -29177 -0.00062861 -0.00041907 -0.00041907 7.5392e+05 2024-05-08 15:57:52,919 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.165124 Performance: 65.381 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:57:59,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 110.36 -17145 12095 -29240 -29240 -0.00030478 -0.0007048 -0.00045717 7.5421e+05 2024-05-08 15:58:14,371 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.155414 Performance: 65.385 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:58:24,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 109.87 -17212 12042 -29254 -29254 -0.00060956 -0.00064766 -0.00011429 7.5443e+05 2024-05-08 15:58:42,273 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.149018 Performance: 65.384 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:58:50,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 109.18 -17185 11966 -29151 -29151 -0.00043812 -0.00055241 -0.00061908 7.5474e+05 2024-05-08 15:59:06,817 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.172915 Performance: 65.386 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:59:12,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 109.41 -17370 11992 -29362 -29362 -0.00060003 -0.00073337 -0.00022858 7.5499e+05 2024-05-08 15:59:27,484 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.163964 Performance: 65.390 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:59:32,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 111.35 -16981 12204 -29185 -29185 -0.00022858 -0.000781 -0.00034288 7.5525e+05 2024-05-08 15:59:48,512 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.159985 Performance: 65.395 ns/day 0.367 hours/ns 3.784 steps/s 2024-05-08 15:59:54,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 110.18 -17177 12076 -29252 -29252 -0.00062861 -0.00026668 -0.00053336 7.5546e+05 2024-05-08 16:00:10,076 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.166744 Performance: 65.399 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 16:00:17,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 110.89 -17040 12154 -29195 -29195 -0.00064766 -0.00043812 -0.00045717 7.5574e+05 2024-05-08 16:00:32,163 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.144940 Performance: 65.403 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 16:00:37,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 110.07 -17075 12064 -29139 -29139 -0.00060956 -0.00058099 7.6195e-05 7.5599e+05 2024-05-08 16:00:53,148 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.148272 Performance: 65.407 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 16:00:58,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 109.37 -17165 11987 -29152 -29152 -0.00049527 -0.00058099 -0.00068575 7.5624e+05 2024-05-08 16:01:13,940 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.154266 Performance: 65.412 ns/day 0.367 hours/ns 3.785 steps/s 2024-05-08 16:01:22,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 109.56 -17192 12008 -29200 -29200 -0.00038097 -0.0006667 -0.0004286 7.5649e+05 2024-05-08 16:01:37,916 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.157388 Performance: 65.414 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 16:01:42,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 110 -16844 12056 -28900 -28900 -0.00065718 -0.00053336 -0.00064766 7.5683e+05 2024-05-08 16:01:59,763 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.152073 Performance: 65.418 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 16:02:05,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 110.51 -17159 12112 -29271 -29271 -0.00051431 -0.00022858 -0.00059051 7.5699e+05 2024-05-08 16:02:21,482 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.149670 Performance: 65.422 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 16:02:27,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 108.85 -17198 11930 -29128 -29128 -0.00018096 -0.00067623 -0.00062861 7.5723e+05 2024-05-08 16:02:42,829 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.151802 Performance: 65.426 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 16:02:47,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 110.46 -17202 12106 -29308 -29308 -0.00087624 -0.00080005 -0.00085719 7.5745e+05 2024-05-08 16:03:03,529 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.154190 Performance: 65.431 ns/day 0.367 hours/ns 3.786 steps/s 2024-05-08 16:03:09,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 110.61 -17215 12124 -29339 -29339 -0.0007048 -0.00090481 -0.00038097 7.5772e+05 2024-05-08 16:03:25,298 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.165608 Performance: 65.435 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 16:03:29,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 110 -17084 12057 -29140 -29140 -0.00040002 -0.00043812 -0.00038097 7.5795e+05 2024-05-08 16:03:54,553 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.168731 Performance: 65.432 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 16:04:00,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 109.79 -17354 12034 -29387 -29387 -0.00047622 -0.0006667 -0.00049527 7.5819e+05 2024-05-08 16:04:14,789 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.164591 Performance: 65.437 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 16:04:20,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 110.52 -17502 12113 -29615 -29615 -0.00068575 -0.00068575 -0.00040002 7.5847e+05 2024-05-08 16:04:35,740 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.154276 Performance: 65.442 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 16:04:41,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 109.47 -17294 11998 -29292 -29292 -0.0004905 -0.00051431 -0.0003143 7.5879e+05 2024-05-08 16:04:56,720 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.142664 Performance: 65.446 ns/day 0.367 hours/ns 3.787 steps/s 2024-05-08 16:05:03,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 110 -17305 12056 -29360 -29360 -0.00062861 -0.00057146 -0.00059051 7.5904e+05 2024-05-08 16:05:19,472 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.143177 Performance: 65.449 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 16:05:24,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 110 -17524 12056 -29579 -29579 -0.00068575 -0.00053336 -0.00068575 7.5928e+05 2024-05-08 16:05:41,150 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.142655 Performance: 65.453 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 16:05:46,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 109.46 -17137 11997 -29134 -29134 -0.00088576 -0.00049527 -0.00076195 7.5959e+05 2024-05-08 16:06:02,743 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.158238 Performance: 65.457 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 16:06:08,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 108.25 -17452 11864 -29317 -29317 -0.0003143 -0.00064766 -0.00043812 7.5985e+05 2024-05-08 16:06:24,834 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.158404 Performance: 65.461 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 16:06:29,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 110.54 -17067 12115 -29182 -29182 -0.00047622 -0.00091434 -0.00057146 7.6016e+05 2024-05-08 16:06:46,706 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.170475 Performance: 65.465 ns/day 0.367 hours/ns 3.788 steps/s 2024-05-08 16:06:54,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 110.21 -17034 12079 -29113 -29113 -0.00041907 -0.00055241 -0.00017144 7.6044e+05 2024-05-08 16:07:09,817 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.157712 Performance: 65.467 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:07:15,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 107.76 -17102 11811 -28913 -28913 -0.00051908 -0.00043812 -0.00072385 7.6067e+05 2024-05-08 16:07:31,873 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.160951 Performance: 65.471 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:07:40,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 109.53 -16917 12005 -28922 -28922 -0.00071433 -0.00024763 -0.00049527 7.6096e+05 2024-05-08 16:07:55,963 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.183384 Performance: 65.473 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:08:05,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 111.44 -16792 12214 -29006 -29006 -0.00083814 -0.00080005 -0.00057146 7.6115e+05 2024-05-08 16:08:21,253 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.151846 Performance: 65.474 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:08:27,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 110.67 -16922 12130 -29052 -29052 -0.00060003 -0.0007429 -0.00060003 7.6143e+05 2024-05-08 16:08:44,117 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.158809 Performance: 65.477 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:08:51,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 111.47 -17072 12217 -29289 -29289 -0.00051431 -0.00059051 -5.7146e-05 7.6164e+05 2024-05-08 16:09:06,622 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.150554 Performance: 65.480 ns/day 0.367 hours/ns 3.789 steps/s 2024-05-08 16:09:11,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 112.41 -16819 12320 -29139 -29139 -0.00072385 -0.00080005 -0.00068575 7.6192e+05 2024-05-08 16:09:29,869 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.157073 Performance: 65.483 ns/day 0.367 hours/ns 3.790 steps/s 2024-05-08 16:09:37,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 110.4 -17173 12100 -29273 -29273 -0.00057146 -0.00085719 -0.00034288 7.6215e+05 2024-05-08 16:09:52,363 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.158988 Performance: 65.486 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 16:09:59,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 109.95 -16848 12051 -28899 -28899 -0.00068575 -0.00076195 -0.00049527 7.6247e+05 2024-05-08 16:10:15,233 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.151788 Performance: 65.489 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 16:10:20,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 111.16 -16698 12184 -28882 -28882 -0.00087624 -0.00083814 -0.00045717 7.627e+05 2024-05-08 16:10:35,543 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.152256 Performance: 65.494 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 16:10:42,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 109.48 -17352 11999 -29352 -29352 -0.00053336 -0.00060956 -0.00034288 7.6296e+05 2024-05-08 16:10:57,945 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.147201 Performance: 65.497 ns/day 0.366 hours/ns 3.790 steps/s 2024-05-08 16:11:03,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 110 -16987 12056 -29043 -29043 -0.00054765 -0.00017144 -0.00055241 7.6318e+05 2024-05-08 16:11:18,557 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.157516 Performance: 65.502 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:11:23,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 111.52 -16971 12223 -29194 -29194 -0.00011429 -0.00076195 -0.00028573 7.6341e+05 2024-05-08 16:11:38,843 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.148834 Performance: 65.507 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:11:44,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 110.2 -17041 12079 -29119 -29119 -0.00072385 -0.00080005 -0.00040002 7.6367e+05 2024-05-08 16:12:00,834 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.154599 Performance: 65.511 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:12:06,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 109.85 -16896 12039 -28936 -28936 -0.00043812 -0.00049527 -0.00045717 7.6393e+05 2024-05-08 16:12:22,911 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.140472 Performance: 65.514 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:12:28,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 111.32 -16946 12200 -29146 -29146 -0.00051431 -0.00053336 -0.00019049 7.6416e+05 2024-05-08 16:12:44,880 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.149923 Performance: 65.518 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:12:52,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 109.99 -17018 12055 -29073 -29073 -0.00049527 -0.00034288 -0.00022858 7.6446e+05 2024-05-08 16:13:08,490 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.144774 Performance: 65.520 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:13:15,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 108.21 -17063 11860 -28923 -28923 -0.00045717 -0.00038097 -0.00053336 7.6476e+05 2024-05-08 16:13:32,610 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.155076 Performance: 65.522 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:13:39,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 109.5 -17128 12001 -29129 -29129 -0.00048574 -0.00057146 -0.00047622 7.6495e+05 2024-05-08 16:13:55,599 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.145147 Performance: 65.525 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:14:01,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 112.33 -16820 12312 -29132 -29132 -0.00051431 -0.0007429 -0.00037145 7.6524e+05 2024-05-08 16:14:17,634 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.149246 Performance: 65.528 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:14:24,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 110.86 -16849 12151 -28999 -28999 -0.00059051 -0.00041907 -0.00093339 7.6551e+05 2024-05-08 16:14:39,815 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.158875 Performance: 65.532 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:14:47,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 109.74 -17021 12028 -29049 -29049 -0.00060956 -0.00038097 -0.00041907 7.6577e+05 2024-05-08 16:15:03,455 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.152495 Performance: 65.534 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:15:10,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 109.74 -17173 12027 -29200 -29200 -0.00026668 -0.00081909 -7.6195e-05 7.6603e+05 2024-05-08 16:15:26,185 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.147585 Performance: 65.537 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:15:32,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 111.44 -16957 12213 -29171 -29171 -0.00071433 -0.00019049 -0.0004286 7.6626e+05 2024-05-08 16:15:48,667 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.151571 Performance: 65.540 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:15:54,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 110.04 -16877 12060 -28937 -28937 -0.00055241 -0.00045717 -0.00041907 7.6652e+05 2024-05-08 16:16:10,677 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.155500 Performance: 65.544 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:16:17,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 110.93 -16812 12159 -28970 -28970 -0.00062861 -0.00055241 -0.00057146 7.6677e+05 2024-05-08 16:16:32,286 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.134907 Performance: 65.548 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:17:27,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 109.46 -17076 11997 -29073 -29073 -0.00057146 -0.00076195 -0.00048574 7.6702e+05 2024-05-08 16:17:42,933 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.168831 Performance: 65.511 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:17:49,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 110.52 -16805 12113 -28918 -28918 -7.6195e-05 -0.00060956 -5.7146e-05 7.6731e+05 2024-05-08 16:18:05,217 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.157439 Performance: 65.515 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:18:13,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 110.57 -17027 12118 -29145 -29145 -0.00076195 -0.00060956 -0.00022858 7.6754e+05 2024-05-08 16:18:28,425 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.164849 Performance: 65.517 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:18:34,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 109.1 -17372 11957 -29329 -29329 -0.00050479 -0.0006667 -0.00012382 7.6776e+05 2024-05-08 16:18:55,780 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.144516 Performance: 65.517 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:19:10,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 111.95 -16906 12270 -29176 -29176 -0.00064766 -0.00080005 -0.00049527 7.6804e+05 2024-05-08 16:19:25,115 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.152439 Performance: 65.514 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:19:32,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 110.17 -17121 12074 -29196 -29196 -0.00080005 -0.00049527 -0.00038097 7.6832e+05 2024-05-08 16:19:48,011 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.168396 Performance: 65.517 ns/day 0.366 hours/ns 3.791 steps/s 2024-05-08 16:19:53,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 110.63 -17225 12126 -29351 -29351 -0.00062861 -0.00064766 -0.000781 7.6856e+05 2024-05-08 16:20:09,210 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.163554 Performance: 65.521 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:20:14,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 110.56 -17277 12118 -29395 -29395 -0.00022858 -0.00041907 -0.00026668 7.6885e+05 2024-05-08 16:20:30,432 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.162558 Performance: 65.526 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:20:34,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 111.51 -16964 12221 -29186 -29186 -0.00049527 -0.00064766 -0.00045717 7.6912e+05 2024-05-08 16:20:51,015 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.168042 Performance: 65.530 ns/day 0.366 hours/ns 3.792 steps/s 2024-05-08 16:20:57,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 109.52 -16953 12003 -28957 -28957 -0.00064766 -0.00057146 -0.00055241 7.6943e+05 2024-05-08 16:21:12,242 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.155431 Performance: 65.535 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:21:17,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 110.26 -17195 12084 -29279 -29279 -0.00045717 -0.00068575 -0.00030478 7.6966e+05 2024-05-08 16:21:33,416 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.139787 Performance: 65.539 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:21:39,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 109.17 -16813 11965 -28778 -28778 -0.00060956 -0.00060956 -9.5243e-06 7.6994e+05 2024-05-08 16:21:54,678 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.134688 Performance: 65.543 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:22:01,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 110.05 -16744 12061 -28806 -28806 -0.000781 -0.00041907 0.00026668 7.7022e+05 2024-05-08 16:22:16,843 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.154443 Performance: 65.546 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:22:22,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 111.63 -16752 12235 -28988 -28988 -0.00055241 -0.0006667 -0.00030478 7.7044e+05 2024-05-08 16:22:38,033 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.152789 Performance: 65.551 ns/day 0.366 hours/ns 3.793 steps/s 2024-05-08 16:22:44,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 111.05 -16750 12171 -28921 -28921 -0.00030478 -0.000781 -0.00017144 7.7066e+05 2024-05-08 16:22:59,650 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.159367 Performance: 65.555 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 16:23:03,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 110.32 -17005 12092 -29097 -29097 -0.0003524 -0.00030478 -0.00024763 7.7087e+05 2024-05-08 16:23:20,328 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.158125 Performance: 65.559 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 16:23:27,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 110.42 -16849 12102 -28951 -28951 -0.00053336 -0.00034288 -0.00045717 7.7114e+05 2024-05-08 16:23:42,878 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.160326 Performance: 65.562 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 16:23:49,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 109.8 -17025 12035 -29059 -29059 -0.00087624 -0.0006667 -0.00024763 7.714e+05 2024-05-08 16:24:04,487 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.159484 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 16:24:14,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 109.44 -17118 11995 -29113 -29113 -0.00057146 -0.00085719 -0.00015239 7.7161e+05 2024-05-08 16:24:29,817 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.150270 Performance: 65.567 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 16:24:34,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 110.14 -16844 12071 -28915 -28915 -0.00049527 -0.00041907 -0.00024763 7.7188e+05 2024-05-08 16:24:50,776 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.156114 Performance: 65.572 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 16:24:57,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 109.02 -16957 11948 -28905 -28905 -0.00068575 -0.00034288 -0.00026668 7.721e+05 2024-05-08 16:25:11,958 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.159300 Performance: 65.576 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 16:25:20,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 108.24 -16978 11863 -28842 -28842 -0.00060956 -0.00055241 -0.00015239 7.7237e+05 2024-05-08 16:25:36,372 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.163935 Performance: 65.578 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 16:25:42,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 108.89 -16791 11935 -28726 -28726 -0.00057146 -0.00015239 -0.00033811 7.7262e+05 2024-05-08 16:25:58,052 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.157251 Performance: 65.581 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 16:26:03,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 110.12 -16612 12070 -28682 -28682 -0.00038097 -0.00047622 -0.00059051 7.7287e+05 2024-05-08 16:26:18,900 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.164249 Performance: 65.586 ns/day 0.366 hours/ns 3.795 steps/s 2024-05-08 16:26:26,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 110.25 -16765 12084 -28849 -28849 -0.00041907 -0.00053336 -0.00028573 7.7311e+05 2024-05-08 16:26:41,267 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.162717 Performance: 65.589 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:26:51,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 110.35 -16928 12095 -29023 -29023 -0.00034288 -0.00062861 -0.00019049 7.7337e+05 2024-05-08 16:27:09,539 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.153112 Performance: 65.588 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:27:15,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 111.45 -16646 12215 -28861 -28861 -0.00040955 -0.00038097 -0.00055241 7.7367e+05 2024-05-08 16:27:31,054 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.155799 Performance: 65.592 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:27:37,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 109.69 -16900 12022 -28921 -28921 -0.00053336 -0.00068575 -0.00026668 7.7392e+05 2024-05-08 16:27:54,094 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.154837 Performance: 65.594 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:27:59,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 109.79 -16975 12033 -29008 -29008 -0.000781 -0.00019049 -0.00047622 7.7421e+05 2024-05-08 16:28:16,481 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.156471 Performance: 65.597 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:28:22,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 110.29 -17287 12088 -29375 -29375 -0.00054289 -0.00085719 -0.00050479 7.7437e+05 2024-05-08 16:28:38,270 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.157210 Performance: 65.601 ns/day 0.366 hours/ns 3.796 steps/s 2024-05-08 16:28:44,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 109.31 -17044 11980 -29025 -29025 -0.00037145 -0.00059051 -0.00038097 7.7473e+05 2024-05-08 16:29:00,141 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.162669 Performance: 65.605 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 16:29:06,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 109.84 -17266 12039 -29305 -29305 -0.00045717 -0.00044764 -0.00049527 7.7495e+05 2024-05-08 16:29:21,937 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.160003 Performance: 65.609 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 16:29:27,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 109.69 -17360 12022 -29382 -29382 -0.00068575 -0.00065718 -0.00020954 7.7524e+05 2024-05-08 16:29:43,100 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.161368 Performance: 65.613 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 16:29:48,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 110.81 -17028 12145 -29173 -29173 -0.0004286 -0.00053336 -0.00051431 7.7554e+05 2024-05-08 16:30:04,389 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.162461 Performance: 65.617 ns/day 0.366 hours/ns 3.797 steps/s 2024-05-08 16:30:09,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 108.55 -17199 11897 -29096 -29096 -0.00064766 -0.00022858 -0.00015239 7.758e+05 2024-05-08 16:30:24,224 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.148558 Performance: 65.622 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 16:30:29,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 110.56 -16733 12118 -28850 -28850 -0.00060956 -0.00053336 -0.00021906 7.7606e+05 2024-05-08 16:30:44,950 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.143620 Performance: 65.627 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 16:30:49,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 110.18 -16988 12076 -29064 -29064 -0.00060003 -0.00038097 0.00015239 7.7634e+05 2024-05-08 16:31:06,391 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.149919 Performance: 65.631 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 16:31:12,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 108.99 -16980 11946 -28926 -28926 -0.00076195 -0.0006667 5.7146e-05 7.766e+05 2024-05-08 16:31:27,717 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.138193 Performance: 65.635 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 16:31:33,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 109.92 -17253 12047 -29300 -29300 0.00015239 -0.00030478 -1.9049e-05 7.768e+05 2024-05-08 16:31:49,458 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.131950 Performance: 65.639 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:31:58,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 111.1 -17191 12177 -29367 -29367 -0.00051431 -0.00087624 -0.00041907 7.7703e+05 2024-05-08 16:32:14,470 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.146843 Performance: 65.640 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:32:21,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 110.13 -16927 12071 -28998 -28998 -0.00030478 -0.00034764 -0.00026668 7.7733e+05 2024-05-08 16:32:37,629 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.151315 Performance: 65.642 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:32:43,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 109.44 -17311 11995 -29306 -29306 -0.00053336 -0.00064766 0.00026668 7.7751e+05 2024-05-08 16:32:59,217 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.147136 Performance: 65.646 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:33:05,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 109.32 -17089 11982 -29071 -29071 -0.00079052 -0.00022858 0.00030478 7.777e+05 2024-05-08 16:33:20,622 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.146684 Performance: 65.650 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:33:26,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 108.79 -17441 11924 -29365 -29365 -0.00060956 -0.00041907 -0.00015239 7.779e+05 2024-05-08 16:33:42,343 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.145190 Performance: 65.654 ns/day 0.366 hours/ns 3.799 steps/s 2024-05-08 16:33:47,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 109.75 -17160 12029 -29188 -29188 -0.00036193 -0.00038097 -0.00034288 7.782e+05 2024-05-08 16:34:03,240 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.147757 Performance: 65.659 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 16:34:08,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 110.97 -17010 12162 -29172 -29172 -0.00045717 -0.00059051 -0.00030478 7.7843e+05 2024-05-08 16:34:24,443 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.142404 Performance: 65.663 ns/day 0.366 hours/ns 3.800 steps/s 2024-05-08 16:34:30,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 111.63 -17009 12234 -29243 -29243 -0.00024763 -0.00034288 -0.00038097 7.7869e+05 2024-05-08 16:34:45,997 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.169583 Performance: 65.667 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 16:34:52,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 108.33 -17218 11873 -29091 -29091 -0.00058099 -0.00060003 -0.00046669 7.7895e+05 2024-05-08 16:35:08,591 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.143751 Performance: 65.670 ns/day 0.365 hours/ns 3.800 steps/s 2024-05-08 16:35:15,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 112.23 -16899 12300 -29199 -29199 -0.00015239 -0.0006667 -0.00069528 7.7915e+05 2024-05-08 16:35:30,873 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.151867 Performance: 65.673 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 16:35:36,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 108.86 -17345 11931 -29276 -29276 -0.00060956 -0.00043812 -5.7146e-05 7.7941e+05 2024-05-08 16:35:52,846 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.157256 Performance: 65.677 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 16:35:58,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 109.13 -17096 11961 -29057 -29057 -0.00038097 -0.00064766 0.00043812 7.7969e+05 2024-05-08 16:36:13,691 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.145078 Performance: 65.681 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 16:36:19,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 110.54 -17156 12115 -29271 -29271 -0.00091434 -0.00054289 -0.00055241 7.7992e+05 2024-05-08 16:36:35,694 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.147013 Performance: 65.685 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 16:36:41,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 108.83 -17169 11928 -29097 -29097 -0.00034288 -0.00057146 -0.00030478 7.802e+05 2024-05-08 16:36:57,199 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.153061 Performance: 65.688 ns/day 0.365 hours/ns 3.801 steps/s 2024-05-08 16:37:03,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 112.04 -16853 12280 -29133 -29133 -0.00041907 -0.00041907 -0.00026668 7.8046e+05 2024-05-08 16:37:19,616 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.160853 Performance: 65.692 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:37:27,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 109.9 -17400 12045 -29445 -29445 -0.00068575 -0.00030478 -0.00026668 7.8066e+05 2024-05-08 16:37:42,828 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.155150 Performance: 65.694 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:37:49,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 109.3 -17100 11980 -29080 -29080 -0.00086672 -0.00021906 -0.00055241 7.8092e+05 2024-05-08 16:38:05,676 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.158770 Performance: 65.697 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:38:13,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 110.38 -17310 12098 -29408 -29408 -0.00038097 -0.00040002 -6.667e-05 7.8113e+05 2024-05-08 16:38:29,021 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.162894 Performance: 65.699 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:38:40,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 108.54 -17336 11896 -29232 -29232 -0.00038097 -0.00026668 -0.00038097 7.814e+05 2024-05-08 16:38:56,236 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.144058 Performance: 65.699 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:39:04,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 108.98 -17335 11944 -29279 -29279 -0.00094291 -0.00038097 -0.00034288 7.8168e+05 2024-05-08 16:39:19,909 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.151993 Performance: 65.701 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:39:26,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 110.14 -17177 12071 -29248 -29248 -0.00024287 -0.00013334 -0.00038097 7.8193e+05 2024-05-08 16:39:41,993 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.155507 Performance: 65.704 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:39:46,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 111.39 -17047 12209 -29256 -29256 -0.0003143 -0.00072385 5.7146e-05 7.822e+05 2024-05-08 16:40:04,927 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.157586 Performance: 65.707 ns/day 0.365 hours/ns 3.802 steps/s 2024-05-08 16:40:11,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 110.13 -17172 12071 -29243 -29243 -0.00062861 -0.00049527 -0.00034288 7.8246e+05 2024-05-08 16:40:27,787 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.156269 Performance: 65.710 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:40:33,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 110.64 -17357 12126 -29483 -29483 -3.8097e-05 -0.00015239 -0.00044764 7.8263e+05 2024-05-08 16:40:48,816 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.160480 Performance: 65.714 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:40:54,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 110.03 -17160 12059 -29219 -29219 -0.00068575 -0.00032383 -0.00034288 7.8292e+05 2024-05-08 16:41:09,959 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.155574 Performance: 65.718 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:41:21,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 110.34 -16987 12093 -29080 -29080 -0.00053336 -0.0003143 -0.00037145 7.8316e+05 2024-05-08 16:41:37,463 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.153811 Performance: 65.717 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:41:44,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 109.27 -17140 11976 -29116 -29116 -0.00067623 -0.0006667 -0.00046669 7.8341e+05 2024-05-08 16:42:00,788 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.161719 Performance: 65.720 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:42:08,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 110.74 -16541 12137 -28678 -28678 -0.00062861 -0.00072385 -0.00030478 7.8372e+05 2024-05-08 16:42:24,662 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.159810 Performance: 65.722 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:42:32,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 111.58 -16750 12229 -28979 -28979 -0.00038574 -0.00076195 -0.00053336 7.8392e+05 2024-05-08 16:42:49,887 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.148951 Performance: 65.723 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:42:58,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 108.07 -17102 11845 -28947 -28947 -0.00045717 -0.00076195 -0.00041907 7.8419e+05 2024-05-08 16:43:16,406 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.147954 Performance: 65.722 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:43:35,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 109.24 -17546 11972 -29519 -29519 -0.00082862 -0.00073814 -0.00030478 7.844e+05 2024-05-08 16:43:51,191 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.153401 Performance: 65.715 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:43:58,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 109.5 -17147 12001 -29148 -29148 -0.00045717 -0.00095243 -0.00047622 7.8472e+05 2024-05-08 16:44:13,694 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.153260 Performance: 65.719 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:44:22,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 108.51 -17485 11893 -29378 -29378 -0.00053336 -0.0007429 -0.00030478 7.8497e+05 2024-05-08 16:44:37,256 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.148704 Performance: 65.721 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:44:46,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 108.88 -17576 11933 -29509 -29509 -0.00040002 -0.00059051 -0.00049527 7.8522e+05 2024-05-08 16:45:01,925 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.153860 Performance: 65.722 ns/day 0.365 hours/ns 3.803 steps/s 2024-05-08 16:45:08,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 109.55 -17233 12007 -29240 -29240 -0.00011429 -0.0007429 -0.00043812 7.8552e+05 2024-05-08 16:45:23,521 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.146917 Performance: 65.726 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:45:30,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 108.29 -17131 11868 -28999 -28999 -0.00064766 -0.00085719 0.00038097 7.8582e+05 2024-05-08 16:45:46,269 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.153763 Performance: 65.729 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:45:54,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 110.28 -17161 12087 -29247 -29247 -0.00080005 -0.00059051 -0.00038574 7.8605e+05 2024-05-08 16:46:09,883 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.150979 Performance: 65.731 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:46:16,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 109.39 -17234 11990 -29224 -29224 -0.00027621 -0.00045717 -0.00024763 7.8628e+05 2024-05-08 16:46:31,633 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.143390 Performance: 65.735 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:46:37,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 110.4 -17496 12100 -29596 -29596 -0.00057146 -0.00064766 -0.00050479 7.8652e+05 2024-05-08 16:46:53,806 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.142452 Performance: 65.738 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:47:01,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 109.14 -17220 11962 -29182 -29182 -0.00047622 -0.00044764 -0.00028573 7.8686e+05 2024-05-08 16:47:16,859 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.152310 Performance: 65.741 ns/day 0.365 hours/ns 3.804 steps/s 2024-05-08 16:47:25,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 109.33 -17373 11983 -29356 -29356 -0.00064766 -0.00053336 -7.6195e-05 7.8707e+05 2024-05-08 16:47:41,195 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.175182 Performance: 65.742 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:47:51,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 109.99 -17287 12055 -29342 -29342 -0.00020954 -0.00057146 -7.6195e-05 7.8733e+05 2024-05-08 16:48:06,968 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.170197 Performance: 65.743 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:48:11,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 110.26 -16981 12085 -29066 -29066 -0.00083814 -0.00060956 -0.00030478 7.876e+05 2024-05-08 16:48:29,441 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.161448 Performance: 65.746 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:48:37,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 109.65 -17421 12018 -29438 -29438 -0.00028573 -7.6195e-05 -0.00026668 7.8781e+05 2024-05-08 16:48:53,665 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.154902 Performance: 65.747 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:48:59,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 111.99 -16968 12274 -29242 -29242 -0.00041907 -0.00044288 -0.00034288 7.8806e+05 2024-05-08 16:49:15,416 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.169181 Performance: 65.751 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:49:20,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 109.83 -17309 12038 -29347 -29347 -0.00062861 -0.00057146 -0.00047622 7.8828e+05 2024-05-08 16:49:36,570 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.175156 Performance: 65.755 ns/day 0.365 hours/ns 3.805 steps/s 2024-05-08 16:49:42,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 112.41 -17167 12320 -29487 -29487 -0.00060956 -0.00051431 -0.00060956 7.8852e+05 2024-05-08 16:49:57,111 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.156685 Performance: 65.760 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:50:02,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 109.8 -17087 12034 -29121 -29121 -0.00057146 -0.00040002 0.00053336 7.8882e+05 2024-05-08 16:50:19,464 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.163123 Performance: 65.763 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:50:28,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 109.46 -17311 11997 -29308 -29308 -0.00060956 -0.00051431 -0.00038097 7.8906e+05 2024-05-08 16:50:43,859 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.154634 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:50:53,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 110.54 -17273 12116 -29389 -29389 -0.00059051 -0.00068575 -0.00032383 7.8937e+05 2024-05-08 16:51:09,263 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.149899 Performance: 65.765 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:51:14,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 111.35 -16879 12204 -29083 -29083 -0.00057146 -0.00062861 -0.00028573 7.8961e+05 2024-05-08 16:51:29,700 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.143239 Performance: 65.770 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:51:37,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 110.61 -17108 12123 -29232 -29232 -0.00075242 -0.00064766 -0.00060956 7.8989e+05 2024-05-08 16:51:53,003 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.151750 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:52:01,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 110.32 -17347 12091 -29438 -29438 -0.00063813 -0.00047622 -0.00094291 7.9013e+05 2024-05-08 16:52:19,286 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.162483 Performance: 65.772 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:52:26,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 110.43 -17028 12104 -29132 -29132 -0.00090481 -0.00041907 -0.00076195 7.9047e+05 2024-05-08 16:52:41,105 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.157665 Performance: 65.776 ns/day 0.365 hours/ns 3.806 steps/s 2024-05-08 16:52:48,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 110.1 -17394 12068 -29462 -29462 -0.0007429 -0.00033335 0.00030954 7.9067e+05 2024-05-08 16:53:04,537 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.161886 Performance: 65.778 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 16:53:12,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 110.82 -17144 12146 -29290 -29290 -0.00045717 -0.00055241 -0.00045717 7.9097e+05 2024-05-08 16:53:27,785 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.166665 Performance: 65.781 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 16:53:33,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 110.66 -16937 12129 -29065 -29065 -0.00062861 -0.00053336 -0.00041907 7.9125e+05 2024-05-08 16:53:49,417 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.159336 Performance: 65.784 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 16:53:54,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 110.98 -17033 12164 -29197 -29197 -0.0003905 -0.00030478 -0.00085719 7.9146e+05 2024-05-08 16:54:10,574 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.154763 Performance: 65.789 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 16:54:16,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 109.28 -17348 11977 -29325 -29325 -0.00061432 -0.00038097 -0.00086672 7.9168e+05 2024-05-08 16:54:32,341 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.157575 Performance: 65.792 ns/day 0.365 hours/ns 3.807 steps/s 2024-05-08 16:54:39,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 109.89 -17003 12044 -29047 -29047 -0.00059051 -0.00060003 -0.00036193 7.9201e+05 2024-05-08 16:54:54,232 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.155587 Performance: 65.796 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 16:55:01,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 110.58 -17150 12120 -29270 -29270 -0.00026668 -0.00065718 -0.00072385 7.9222e+05 2024-05-08 16:55:17,099 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.161131 Performance: 65.798 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 16:55:20,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 111.33 -16781 12202 -28982 -28982 -3.8097e-05 -0.00049527 -0.00057146 7.9248e+05 2024-05-08 16:55:38,033 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.159642 Performance: 65.803 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 16:55:44,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 109.47 -16968 11998 -28966 -28966 -0.00047622 -0.00060956 -0.00019049 7.9274e+05 2024-05-08 16:56:00,461 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.159144 Performance: 65.806 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 16:56:06,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 110.22 -17117 12080 -29197 -29197 -0.00060956 -0.00017144 -0.00041907 7.9299e+05 2024-05-08 16:56:22,632 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.156796 Performance: 65.809 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 16:56:28,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 111.96 -16665 12271 -28936 -28936 -0.00067147 -0.00080005 -0.00060956 7.9327e+05 2024-05-08 16:56:43,371 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.155759 Performance: 65.814 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:56:54,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 109.45 -16971 11996 -28967 -28967 -0.00053336 -0.00045717 -0.0003524 7.9352e+05 2024-05-08 16:57:11,294 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.148446 Performance: 65.812 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:57:18,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 109.87 -17023 12042 -29065 -29065 -0.00068575 -0.000781 4.7622e-05 7.9377e+05 2024-05-08 16:57:34,513 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.147201 Performance: 65.815 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:57:41,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 109.71 -16920 12025 -28944 -28944 -0.00032383 -0.00055241 -0.00049527 7.9406e+05 2024-05-08 16:57:56,882 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.161914 Performance: 65.818 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:58:02,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 108.71 -17133 11915 -29048 -29048 -0.00028573 -0.00060003 -0.00062861 7.943e+05 2024-05-08 16:58:17,305 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.154795 Performance: 65.823 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:58:23,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 108.02 -17207 11840 -29047 -29047 -0.00064766 -0.0004286 -0.00034288 7.9454e+05 2024-05-08 16:58:38,716 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.145444 Performance: 65.826 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:58:45,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 108.99 -17085 11946 -29031 -29031 -0.00049527 -0.00057146 -0.00072385 7.9481e+05 2024-05-08 16:59:00,878 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.143630 Performance: 65.830 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 16:59:18,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 109.86 -16998 12041 -29039 -29039 -0.00040002 -0.00064766 -0.00059051 7.9504e+05 2024-05-08 16:59:33,793 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.140885 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 16:59:45,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 110.29 -17103 12088 -29190 -29190 -0.00059051 -0.00030478 -0.00057146 7.9533e+05 2024-05-08 17:00:01,123 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.153776 Performance: 65.824 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 17:00:08,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 109.88 -17135 12043 -29178 -29178 -0.00045717 -0.00076195 -0.00064766 7.9559e+05 2024-05-08 17:00:25,067 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.157849 Performance: 65.825 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 17:00:33,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 110.01 -16886 12057 -28943 -28943 -0.00027621 -0.00030478 -0.00033335 7.9587e+05 2024-05-08 17:00:49,360 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.157641 Performance: 65.827 ns/day 0.365 hours/ns 3.809 steps/s 2024-05-08 17:00:55,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 110.54 -17010 12115 -29125 -29125 -0.00034288 -0.00019049 -0.00026668 7.9615e+05 2024-05-08 17:01:13,297 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.165089 Performance: 65.829 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:01:19,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 110.69 -17206 12132 -29338 -29338 -0.00041907 -0.00077147 -0.00053336 7.9641e+05 2024-05-08 17:01:35,260 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.168989 Performance: 65.832 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:01:41,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 107.74 -17333 11808 -29141 -29141 -0.00076195 -0.00081909 -0.00019049 7.967e+05 2024-05-08 17:01:59,290 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.153207 Performance: 65.834 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:02:06,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 110.16 -17168 12074 -29242 -29242 -0.00077147 -0.00030478 -0.00015239 7.9695e+05 2024-05-08 17:02:22,190 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.160338 Performance: 65.837 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:02:29,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 110.56 -16939 12118 -29056 -29056 -0.00038097 -0.00041907 -0.00057146 7.972e+05 2024-05-08 17:02:45,582 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.161234 Performance: 65.839 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:02:51,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 108.74 -17363 11918 -29281 -29281 -0.00011429 -0.00058099 -0.00049527 7.9741e+05 2024-05-08 17:03:06,832 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.154424 Performance: 65.843 ns/day 0.365 hours/ns 3.810 steps/s 2024-05-08 17:03:12,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 110.64 -16823 12127 -28949 -28949 -0.00046669 -0.00060003 -0.00057146 7.9772e+05 2024-05-08 17:03:28,117 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.154025 Performance: 65.847 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 17:03:33,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 110.68 -17406 12130 -29536 -29536 -0.00053336 -0.00065718 -0.00045717 7.9795e+05 2024-05-08 17:03:50,269 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.153847 Performance: 65.850 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 17:03:56,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 110.96 -16822 12161 -28983 -28983 -0.00056194 -0.00041907 -0.00038097 7.9823e+05 2024-05-08 17:04:12,392 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.161262 Performance: 65.854 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 17:04:19,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 109.14 -17411 11962 -29373 -29373 -0.00034288 -0.00084767 -0.00049527 7.9845e+05 2024-05-08 17:04:35,162 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.160840 Performance: 65.856 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 17:04:40,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 108.87 -16961 11932 -28893 -28893 -0.00053336 -0.0011048 -6.667e-05 7.9872e+05 2024-05-08 17:04:56,030 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.176477 Performance: 65.861 ns/day 0.364 hours/ns 3.811 steps/s 2024-05-08 17:04:59,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 109.87 -16851 12042 -28892 -28892 -0.00022858 -0.00060956 0.00034288 7.99e+05 2024-05-08 17:05:17,072 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.166152 Performance: 65.865 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:05:22,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 108.84 -17156 11929 -29085 -29085 -0.00037145 -0.00038097 -0.00076195 7.9923e+05 2024-05-08 17:05:37,677 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.152991 Performance: 65.869 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:05:43,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 111 -16956 12166 -29122 -29122 -0.00049527 -0.00072385 -0.00051431 7.9951e+05 2024-05-08 17:05:59,234 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.158128 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:06:05,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 109.06 -17049 11953 -29003 -29003 -0.00064766 -0.00055241 -0.00030478 7.9975e+05 2024-05-08 17:06:21,404 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.158320 Performance: 65.876 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:06:28,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 110.8 -16785 12144 -28928 -28928 -0.00056194 -0.00057146 -0.00016191 8.0004e+05 2024-05-08 17:06:44,169 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.162295 Performance: 65.879 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:06:52,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 108.79 -17173 11924 -29097 -29097 -0.00051431 -0.00041907 7.6195e-05 8.0026e+05 2024-05-08 17:07:07,966 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.146398 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:07:28,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 109.74 -17196 12028 -29224 -29224 -0.00034288 -0.00080005 0.00022858 8.0051e+05 2024-05-08 17:07:44,732 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.164681 Performance: 65.873 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:07:52,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 110.89 -16902 12154 -29055 -29055 -0.0006667 -0.00019049 0.00051431 8.0079e+05 2024-05-08 17:08:08,036 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.152490 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:08:18,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 110.83 -17112 12147 -29259 -29259 -0.0003524 -0.00053813 -0.00037145 8.01e+05 2024-05-08 17:08:34,646 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.160517 Performance: 65.875 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:08:39,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 111.49 -16991 12219 -29210 -29210 -0.00034288 -0.00061908 9.5243e-05 8.0123e+05 2024-05-08 17:08:57,286 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.153283 Performance: 65.878 ns/day 0.364 hours/ns 3.812 steps/s 2024-05-08 17:09:02,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 110.32 -17170 12091 -29261 -29261 -0.00049527 -0.00045241 -0.00026668 8.0153e+05 2024-05-08 17:09:19,056 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.148687 Performance: 65.881 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:09:24,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 110.52 -17040 12113 -29154 -29154 -0.00022858 -0.00040002 0.00013334 8.0174e+05 2024-05-08 17:09:40,999 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.145615 Performance: 65.885 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:09:46,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 110.2 -17209 12078 -29286 -29286 -0.00057146 -0.00022858 0.00049527 8.0202e+05 2024-05-08 17:10:02,961 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.148392 Performance: 65.888 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:10:10,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 111.01 -16743 12167 -28910 -28910 -0.00047622 -0.00043812 0.00019049 8.023e+05 2024-05-08 17:10:26,382 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.158242 Performance: 65.890 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:10:31,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 108.59 -17311 11901 -29212 -29212 -0.00043812 -0.0003143 -0.00040955 8.0252e+05 2024-05-08 17:10:47,554 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.156403 Performance: 65.894 ns/day 0.364 hours/ns 3.813 steps/s 2024-05-08 17:10:52,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 111.46 -16722 12216 -28938 -28938 -0.00038097 -0.00080005 1.9049e-05 8.0279e+05 2024-05-08 17:11:09,018 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.139240 Performance: 65.898 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:11:17,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 110.84 -17071 12148 -29219 -29219 -0.00053336 -0.00063813 -0.00045717 8.0301e+05 2024-05-08 17:11:33,974 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.151062 Performance: 65.899 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:11:43,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 110.59 -16679 12120 -28800 -28800 -0.00064766 -0.00019049 -0.00034288 8.0329e+05 2024-05-08 17:12:00,160 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.144981 Performance: 65.899 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:12:07,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 109.75 -17021 12029 -29050 -29050 -0.00064766 -0.00028573 -0.00045241 8.035e+05 2024-05-08 17:12:23,510 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.147427 Performance: 65.901 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:12:29,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 111.46 -16606 12216 -28823 -28823 -0.00044764 -0.00068575 0.00045717 8.0379e+05 2024-05-08 17:12:46,089 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.145526 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:12:55,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 111.29 -17170 12198 -29368 -29368 -0.0006667 -0.00091434 -0.00057146 8.0396e+05 2024-05-08 17:13:12,175 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.158993 Performance: 65.904 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:13:17,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 110.36 -17004 12096 -29100 -29100 -0.00068575 -0.0007429 -0.00060956 8.0425e+05 2024-05-08 17:13:33,552 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.167477 Performance: 65.908 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:13:39,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 111.77 -16979 12250 -29229 -29229 -0.00044764 -0.00045717 -0.00053336 8.0454e+05 2024-05-08 17:13:55,577 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.157398 Performance: 65.912 ns/day 0.364 hours/ns 3.814 steps/s 2024-05-08 17:14:01,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 110.31 -17323 12090 -29413 -29413 -0.00060956 -0.00043812 -0.0003905 8.0473e+05 2024-05-08 17:14:17,018 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.164379 Performance: 65.915 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:14:22,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 110.42 -16979 12103 -29082 -29082 -0.00068575 -0.00083814 -0.00038097 8.0504e+05 2024-05-08 17:14:38,443 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.165122 Performance: 65.919 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:14:44,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 110.05 -17032 12061 -29094 -29094 -0.00032383 -0.00030478 -0.00038097 8.0526e+05 2024-05-08 17:15:00,429 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.159753 Performance: 65.923 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:15:06,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 110.15 -17138 12072 -29210 -29210 -0.00068575 -0.00064766 -0.00030478 8.055e+05 2024-05-08 17:15:22,178 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.152546 Performance: 65.926 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:15:30,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 111.01 -16659 12167 -28826 -28826 -0.00038097 -0.00019049 -0.0003524 8.0581e+05 2024-05-08 17:15:46,186 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.149140 Performance: 65.928 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:15:52,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 110.03 -17083 12059 -29143 -29143 -0.00049527 -0.00067623 -0.00071433 8.0604e+05 2024-05-08 17:16:08,333 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.150670 Performance: 65.931 ns/day 0.364 hours/ns 3.815 steps/s 2024-05-08 17:16:14,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 110.68 -17067 12130 -29197 -29197 -0.00045717 -0.00030478 -0.00037145 8.0628e+05 2024-05-08 17:16:30,136 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.147049 Performance: 65.935 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:16:38,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 109.83 -17105 12038 -29142 -29142 -0.00051431 -0.00034288 -0.00045717 8.0658e+05 2024-05-08 17:16:54,161 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.161987 Performance: 65.936 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:17:01,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 110.48 -16960 12109 -29069 -29069 -0.00022858 -0.00056194 -0.00068575 8.0684e+05 2024-05-08 17:17:17,604 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.167117 Performance: 65.939 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:17:21,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 109.78 -17348 12032 -29380 -29380 -0.00080005 -9.5243e-05 -0.00022858 8.0704e+05 2024-05-08 17:17:38,803 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.159548 Performance: 65.943 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:17:45,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 110.13 -17029 12070 -29100 -29100 -0.00080005 -0.00022858 -0.00026668 8.0732e+05 2024-05-08 17:18:05,130 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.165998 Performance: 65.943 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:18:10,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 110.8 -16998 12144 -29142 -29142 -0.00022858 -0.00071433 0.00083814 8.0757e+05 2024-05-08 17:18:39,244 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.160370 Performance: 65.936 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:18:45,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 109.06 -17199 11953 -29152 -29152 -0.00050479 -0.0007048 -0.00049527 8.0784e+05 2024-05-08 17:19:01,859 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.150566 Performance: 65.939 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:19:08,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 110.16 -17066 12073 -29140 -29140 -0.00038097 -0.00038097 0.00041907 8.0811e+05 2024-05-08 17:19:24,015 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.147627 Performance: 65.942 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:19:31,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 110.15 -17005 12072 -29077 -29077 -0.000781 -0.00060956 -0.00024763 8.0834e+05 2024-05-08 17:19:47,558 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.140981 Performance: 65.944 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:19:59,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 110.13 -16819 12071 -28890 -28890 -0.0010667 -0.00040002 7.6195e-05 8.0861e+05 2024-05-08 17:20:14,481 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.132002 Performance: 65.944 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:20:20,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 109.86 -16994 12040 -29034 -29034 -0.00080005 -0.00063813 -0.00026668 8.0888e+05 2024-05-08 17:20:36,675 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.136545 Performance: 65.947 ns/day 0.364 hours/ns 3.816 steps/s 2024-05-08 17:20:40,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 110.45 -16857 12106 -28963 -28963 -0.00045717 -0.00072385 -0.00030478 8.0913e+05 2024-05-08 17:20:57,280 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.155252 Performance: 65.952 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 17:21:02,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 110.44 -16953 12104 -29058 -29058 -0.00023811 -0.00060956 -0.00045717 8.0935e+05 2024-05-08 17:21:18,356 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.157155 Performance: 65.956 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 17:21:23,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 109.7 -17074 12023 -29097 -29097 -0.00053336 -0.000781 0.00019049 8.0962e+05 2024-05-08 17:21:39,708 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.158700 Performance: 65.959 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 17:21:44,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 109.01 -17087 11947 -29034 -29034 -0.00060956 -0.00045717 0.00028097 8.0986e+05 2024-05-08 17:22:00,603 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.161874 Performance: 65.964 ns/day 0.364 hours/ns 3.817 steps/s 2024-05-08 17:22:05,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 109.54 -16846 12006 -28852 -28852 -0.00064766 -0.00081909 0.00041907 8.1012e+05 2024-05-08 17:22:21,439 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.150686 Performance: 65.968 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:22:28,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 110.13 -17057 12070 -29127 -29127 -0.00053336 -0.00038097 -9.5243e-06 8.1037e+05 2024-05-08 17:22:44,493 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.159852 Performance: 65.970 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:22:48,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 110.06 -16853 12063 -28916 -28916 -0.00062861 -0.00080005 0.00011429 8.1071e+05 2024-05-08 17:23:05,005 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.141524 Performance: 65.975 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:23:16,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 111.64 -17103 12236 -29339 -29339 -0.00043812 -0.00057146 0.0003143 8.1092e+05 2024-05-08 17:23:32,134 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.160577 Performance: 65.974 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:23:35,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 110.39 -16890 12098 -28989 -28989 -0.00049527 -0.00060956 -0.00041907 8.1125e+05 2024-05-08 17:23:52,777 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.151001 Performance: 65.979 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:23:59,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 110.67 -17088 12130 -29217 -29217 -0.00030478 -0.00091434 -0.00028573 8.1146e+05 2024-05-08 17:24:14,604 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.149837 Performance: 65.982 ns/day 0.364 hours/ns 3.818 steps/s 2024-05-08 17:24:21,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 110.93 -17140 12158 -29298 -29298 0.00020001 -0.00038097 -0.00045717 8.1172e+05 2024-05-08 17:24:37,150 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.153272 Performance: 65.985 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 17:24:43,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 111.75 -16867 12248 -29115 -29115 -0.00036193 -0.00060956 -0.00015239 8.1201e+05 2024-05-08 17:24:58,532 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.143016 Performance: 65.989 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 17:25:03,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 109.82 -17278 12036 -29315 -29315 -0.00014287 -0.00041907 0.00030478 8.1226e+05 2024-05-08 17:25:20,043 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.151020 Performance: 65.992 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 17:25:24,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 110.25 -17189 12083 -29272 -29272 -0.00053336 -0.00053813 -0.00060003 8.1251e+05 2024-05-08 17:25:40,190 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.152590 Performance: 65.997 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 17:25:46,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 110.6 -16754 12122 -28875 -28875 -0.00045717 -0.00076195 -0.00049527 8.1284e+05 2024-05-08 17:26:01,689 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.146392 Performance: 66.001 ns/day 0.364 hours/ns 3.819 steps/s 2024-05-08 17:26:08,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 109.4 -17007 11991 -28998 -28998 -0.00072385 -0.00049527 -0.00028573 8.1305e+05 2024-05-08 17:26:23,955 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.160598 Performance: 66.004 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 17:26:31,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 108.5 -17342 11892 -29234 -29234 -0.00036193 -0.00068575 -0.00024763 8.1334e+05 2024-05-08 17:26:46,844 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.163534 Performance: 66.007 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 17:26:52,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 108.6 -17195 11903 -29098 -29098 -0.00034288 -0.000781 -0.00036193 8.1358e+05 2024-05-08 17:27:07,842 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.157611 Performance: 66.011 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 17:27:15,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 109.35 -17185 11984 -29170 -29170 -0.00041907 -0.00081909 -0.00057146 8.1382e+05 2024-05-08 17:27:31,214 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.159123 Performance: 66.013 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 17:27:36,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 109.3 -17162 11979 -29141 -29141 -0.00047622 -0.00065718 -0.00036193 8.1415e+05 2024-05-08 17:27:52,668 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.154390 Performance: 66.017 ns/day 0.364 hours/ns 3.820 steps/s 2024-05-08 17:27:58,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 108.43 -17329 11885 -29213 -29213 -0.0007048 -0.00080005 -0.00032383 8.1439e+05 2024-05-08 17:28:15,971 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.189518 Performance: 66.019 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 17:28:21,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 110.89 -17010 12154 -29163 -29163 -0.00043812 -0.00058099 -0.00019049 8.1462e+05 2024-05-08 17:28:37,287 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.158752 Performance: 66.023 ns/day 0.364 hours/ns 3.821 steps/s 2024-05-08 17:28:42,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 110.43 -17041 12103 -29144 -29144 -0.00051431 -0.00033335 0.00030478 8.1488e+05 2024-05-08 17:28:58,104 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.159208 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 17:29:07,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 110.05 -17241 12062 -29303 -29303 -0.00030478 -0.00019049 -0.00043812 8.1509e+05 2024-05-08 17:29:23,731 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.162649 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 17:29:33,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 111.14 -16996 12182 -29178 -29178 -0.0005286 -0.00030478 0.00034288 8.1543e+05 2024-05-08 17:29:50,356 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.166613 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 17:29:56,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 110.44 -17208 12104 -29312 -29312 -0.00068575 -0.0006667 -0.00057146 8.1566e+05 2024-05-08 17:30:10,403 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.149468 Performance: 66.032 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 17:30:17,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 109.51 -17225 12002 -29227 -29227 -0.00081909 -0.00091434 -0.00034288 8.1589e+05 2024-05-08 17:30:32,504 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.152728 Performance: 66.035 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 17:30:42,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 110.43 -16864 12103 -28967 -28967 -0.00045717 -0.00091434 -0.00049527 8.1618e+05 2024-05-08 17:30:57,660 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.155391 Performance: 66.036 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 17:31:01,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 111.22 -17048 12190 -29238 -29238 -0.0002524 -0.00071433 -0.00047622 8.1643e+05 2024-05-08 17:31:18,855 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.151998 Performance: 66.040 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 17:31:24,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 110.11 -17007 12069 -29075 -29075 -0.00012858 -0.0006667 0.00015239 8.1665e+05 2024-05-08 17:31:39,807 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.149457 Performance: 66.044 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 17:31:45,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 109.38 -17277 11988 -29265 -29265 -0.00059051 -0.00045717 -0.00036193 8.1689e+05 2024-05-08 17:32:00,851 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.152352 Performance: 66.048 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 17:32:05,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 110.44 -17068 12105 -29173 -29173 -0.00038097 -0.00080005 0.00026668 8.1713e+05 2024-05-08 17:32:22,365 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.158130 Performance: 66.052 ns/day 0.363 hours/ns 3.822 steps/s 2024-05-08 17:32:30,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 110.24 -16974 12082 -29056 -29056 -0.00053336 -0.00072385 0.00047622 8.1744e+05 2024-05-08 17:32:46,212 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.152498 Performance: 66.054 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:32:55,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 111.59 -16710 12230 -28940 -28940 1.9049e-05 -0.00051431 -0.00028573 8.1767e+05 2024-05-08 17:33:10,220 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.166443 Performance: 66.055 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:33:16,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 110.06 -17059 12063 -29122 -29122 -0.00055241 -0.0006667 -0.00030478 8.1784e+05 2024-05-08 17:33:31,428 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.163045 Performance: 66.059 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:33:36,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 110.96 -16953 12161 -29114 -29114 -5.7146e-05 -0.00080005 -0.00060003 8.1813e+05 2024-05-08 17:33:52,976 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.152446 Performance: 66.063 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:33:59,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 110.65 -16855 12128 -28983 -28983 -0.00049527 -0.00076195 -0.00051431 8.1837e+05 2024-05-08 17:34:15,063 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.166147 Performance: 66.066 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:34:19,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 108.86 -17165 11931 -29096 -29096 -0.00068575 -0.00072385 -0.00059051 8.1861e+05 2024-05-08 17:34:36,500 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.159679 Performance: 66.070 ns/day 0.363 hours/ns 3.823 steps/s 2024-05-08 17:34:43,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 109.87 -17072 12042 -29114 -29114 -0.00091434 -0.0007429 -0.00053336 8.1884e+05 2024-05-08 17:34:59,074 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.156686 Performance: 66.072 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 17:35:04,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 110.35 -16902 12094 -28996 -28996 -0.00055241 -0.00053336 -0.00034288 8.1912e+05 2024-05-08 17:35:20,246 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.156315 Performance: 66.076 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 17:35:23,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 108.39 -17018 11880 -28898 -28898 -0.00022858 -0.00040002 0.00049527 8.1938e+05 2024-05-08 17:35:41,510 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.146899 Performance: 66.080 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 17:35:46,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 111.18 -16706 12185 -28892 -28892 -0.00064766 -0.0006667 -0.000781 8.1963e+05 2024-05-08 17:36:02,613 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.148714 Performance: 66.084 ns/day 0.363 hours/ns 3.824 steps/s 2024-05-08 17:36:09,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 109.5 -17299 12001 -29300 -29300 9.5243e-06 -0.00019049 -0.00043812 8.1989e+05 2024-05-08 17:36:24,749 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.146936 Performance: 66.087 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:36:33,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 109.25 -17120 11973 -29094 -29094 -0.00034288 -0.00059051 0.00015239 8.2017e+05 2024-05-08 17:36:48,273 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.152397 Performance: 66.089 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:36:54,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 111.54 -16924 12224 -29148 -29148 -0.00062861 -0.00051431 -0.0006048 8.2042e+05 2024-05-08 17:37:09,926 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.150574 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:37:15,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 109.33 -17024 11982 -29007 -29007 -0.00050479 -0.00061908 -0.00057146 8.2066e+05 2024-05-08 17:37:35,670 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.164829 Performance: 66.093 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:37:44,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 109.59 -17282 12011 -29293 -29293 -0.00018096 -0.00040955 -0.00064766 8.209e+05 2024-05-08 17:37:59,699 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.152739 Performance: 66.095 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:38:06,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 109.59 -16784 12011 -28795 -28795 -0.00057146 -0.00080005 -0.00049527 8.2119e+05 2024-05-08 17:38:23,153 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.153219 Performance: 66.097 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:38:33,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 109 -17233 11946 -29179 -29179 -0.00051431 -0.00076195 -0.00015239 8.2139e+05 2024-05-08 17:38:50,389 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.147640 Performance: 66.096 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:38:56,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 109.09 -17045 11957 -29002 -29002 -0.0006667 -0.00060003 -0.00076195 8.2168e+05 2024-05-08 17:39:12,127 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.148744 Performance: 66.100 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:39:19,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 110.66 -16804 12128 -28932 -28932 -0.00068575 -0.00057146 -0.00038097 8.2191e+05 2024-05-08 17:39:35,114 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.162602 Performance: 66.102 ns/day 0.363 hours/ns 3.825 steps/s 2024-05-08 17:39:40,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 110.77 -17007 12141 -29148 -29148 -0.00060956 -0.00068575 -0.00022858 8.2216e+05 2024-05-08 17:39:56,962 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.163344 Performance: 66.106 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:40:01,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 108.06 -17349 11844 -29193 -29193 -0.00076195 -0.00055241 -0.00038097 8.2239e+05 2024-05-08 17:40:18,747 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.156522 Performance: 66.109 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:40:26,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 111.34 -16817 12203 -29020 -29020 -0.00010953 -0.00076195 -0.00023811 8.227e+05 2024-05-08 17:40:42,622 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.151014 Performance: 66.111 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:40:48,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 111.56 -17086 12227 -29314 -29314 -0.00087624 -0.00038097 7.6195e-05 8.2295e+05 2024-05-08 17:41:04,020 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.161988 Performance: 66.114 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:41:12,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 110.03 -16932 12060 -28992 -28992 -0.00038097 -0.00062861 -0.0003905 8.2322e+05 2024-05-08 17:41:28,889 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.150462 Performance: 66.115 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:41:36,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 111.71 -16786 12244 -29029 -29029 -0.00045717 -0.00055241 -0.00079052 8.2352e+05 2024-05-08 17:41:52,092 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.157359 Performance: 66.118 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:41:58,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 110.88 -17058 12152 -29210 -29210 -0.00044764 -0.00095243 -0.00024763 8.2378e+05 2024-05-08 17:42:14,055 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.159060 Performance: 66.121 ns/day 0.363 hours/ns 3.826 steps/s 2024-05-08 17:42:21,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 109.73 -17251 12026 -29277 -29277 -0.00043812 -0.00053336 -0.00026668 8.2399e+05 2024-05-08 17:42:37,372 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.154220 Performance: 66.123 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:42:41,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 110.71 -17132 12134 -29267 -29267 -0.00091434 -0.00026668 -0.00022858 8.2428e+05 2024-05-08 17:42:58,892 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.157951 Performance: 66.127 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:43:04,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 108.84 -17149 11929 -29078 -29078 -0.00068575 -0.00045717 -0.00045717 8.2454e+05 2024-05-08 17:43:20,588 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.154267 Performance: 66.130 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:43:28,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 111.68 -16877 12240 -29118 -29118 -0.00072385 -0.00060956 -0.00028573 8.248e+05 2024-05-08 17:43:46,335 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.157055 Performance: 66.131 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:43:52,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 110.11 -16936 12069 -29004 -29004 -0.00060956 -0.00047622 -0.00028573 8.2504e+05 2024-05-08 17:44:08,414 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.146377 Performance: 66.134 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:44:16,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 109.4 -17334 11991 -29324 -29324 -0.00034288 -0.00028097 -0.00041907 8.2531e+05 2024-05-08 17:44:31,864 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.176401 Performance: 66.136 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:44:39,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 111.1 -17108 12177 -29286 -29286 -0.00050003 -0.00083814 -0.00045717 8.2554e+05 2024-05-08 17:44:54,872 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.155165 Performance: 66.138 ns/day 0.363 hours/ns 3.827 steps/s 2024-05-08 17:45:01,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 110.28 -16858 12086 -28944 -28944 -0.00048574 -0.00036193 -0.00034288 8.2581e+05 2024-05-08 17:45:16,976 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.161923 Performance: 66.141 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:45:23,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 110.47 -17046 12108 -29154 -29154 -0.00011429 -0.00063337 -0.00019049 8.2601e+05 2024-05-08 17:45:38,295 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.151340 Performance: 66.145 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:45:45,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 110.71 -16759 12133 -28893 -28893 -0.00053336 -0.0004905 -0.00034288 8.2633e+05 2024-05-08 17:46:00,898 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.156486 Performance: 66.148 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:46:08,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 111.04 -17057 12170 -29227 -29227 -0.00045717 -0.00080005 -0.00049527 8.2661e+05 2024-05-08 17:46:23,870 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.153015 Performance: 66.150 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:46:31,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 112.09 -16815 12285 -29100 -29100 -0.00068575 -0.00097625 -0.00038097 8.2689e+05 2024-05-08 17:46:46,738 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.153245 Performance: 66.153 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:46:53,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 108.31 -17388 11871 -29259 -29259 -0.00087624 -0.00045717 0 8.2716e+05 2024-05-08 17:47:08,865 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.157790 Performance: 66.156 ns/day 0.363 hours/ns 3.828 steps/s 2024-05-08 17:47:15,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 109.21 -17133 11970 -29102 -29102 -0.00047622 -0.0004905 -0.00030478 8.2745e+05 2024-05-08 17:47:30,300 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.147913 Performance: 66.160 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:47:35,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 108.95 -17330 11941 -29271 -29271 -0.00073337 -0.00059051 -0.00024763 8.2768e+05 2024-05-08 17:47:53,057 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.149136 Performance: 66.162 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:48:04,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 108.84 -17301 11929 -29230 -29230 -4.7622e-05 -0.00067147 0.00041907 8.2791e+05 2024-05-08 17:48:23,765 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.151187 Performance: 66.159 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:48:30,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 110.33 -17131 12093 -29224 -29224 -0.00045717 -0.00015239 -0.00038097 8.2818e+05 2024-05-08 17:48:46,406 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.150627 Performance: 66.162 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:48:50,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 109.02 -17159 11949 -29108 -29108 -0.00038097 -0.00043812 0.00021906 8.2843e+05 2024-05-08 17:49:07,863 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.154013 Performance: 66.165 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:49:14,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 109.86 -17465 12041 -29506 -29506 -0.00076195 -0.00072385 -0.00053336 8.2871e+05 2024-05-08 17:49:30,296 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.153099 Performance: 66.168 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:49:35,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 111.1 -17050 12176 -29227 -29227 -0.00076195 -0.00095243 -0.00024763 8.2898e+05 2024-05-08 17:49:51,595 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.160071 Performance: 66.172 ns/day 0.363 hours/ns 3.829 steps/s 2024-05-08 17:49:58,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 109.25 -17187 11974 -29160 -29160 -0.00064766 -0.00053336 -9.5243e-05 8.2924e+05 2024-05-08 17:50:13,758 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.158639 Performance: 66.175 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 17:50:19,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 109.01 -16897 11947 -28844 -28844 -0.00052384 -0.00083814 0.00060956 8.2952e+05 2024-05-08 17:50:34,975 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.159835 Performance: 66.179 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 17:50:40,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 110.69 -17146 12132 -29278 -29278 -0.00016191 -0.00071433 -0.00022858 8.2976e+05 2024-05-08 17:50:55,607 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.149316 Performance: 66.183 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 17:51:02,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 107.65 -17434 11798 -29233 -29233 -0.00069528 -0.00036193 -0.00030478 8.2998e+05 2024-05-08 17:51:17,802 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.164622 Performance: 66.186 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 17:51:24,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 110.73 -16556 12137 -28692 -28692 -0.00053336 -0.00085719 -0.00041907 8.303e+05 2024-05-08 17:51:40,294 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.159847 Performance: 66.189 ns/day 0.363 hours/ns 3.830 steps/s 2024-05-08 17:51:45,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 109.84 -17094 12039 -29132 -29132 -0.00059051 -0.00092386 0.00044764 8.3053e+05 2024-05-08 17:52:01,312 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.147377 Performance: 66.193 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 17:52:07,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 108.99 -17508 11945 -29453 -29453 -0.00057146 -0.00040955 -0.00034288 8.3077e+05 2024-05-08 17:52:22,580 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.141651 Performance: 66.197 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 17:52:26,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 108.37 -17112 11878 -28990 -28990 -0.00068575 -0.00060003 0.00041907 8.3107e+05 2024-05-08 17:52:43,673 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.144031 Performance: 66.201 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 17:52:49,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 109.28 -17222 11977 -29199 -29199 -0.00072385 -0.00063813 0 8.3125e+05 2024-05-08 17:53:04,886 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.143157 Performance: 66.204 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 17:53:13,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 109.54 -16967 12006 -28973 -28973 -0.00038097 -0.00041907 -0.00024763 8.3152e+05 2024-05-08 17:53:29,361 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.152996 Performance: 66.206 ns/day 0.363 hours/ns 3.831 steps/s 2024-05-08 17:53:36,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 109.67 -16728 12020 -28748 -28748 -0.00079052 -0.00053336 -7.6195e-05 8.318e+05 2024-05-08 17:53:51,699 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.160793 Performance: 66.209 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:53:58,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 108.52 -17198 11894 -29091 -29091 -0.00055241 -0.00059051 0.00036193 8.3201e+05 2024-05-08 17:54:13,807 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.134538 Performance: 66.212 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:54:21,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 110.34 -16711 12093 -28804 -28804 -0.00038097 -0.00072385 0.00011429 8.3223e+05 2024-05-08 17:54:37,287 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.148771 Performance: 66.214 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:54:44,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 109.66 -16729 12019 -28748 -28748 -0.00062861 -0.00046669 -0.00030478 8.325e+05 2024-05-08 17:55:00,033 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.158401 Performance: 66.216 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:55:05,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 109.69 -16617 12022 -28639 -28639 -0.00064766 -0.00072385 -0.00020954 8.3276e+05 2024-05-08 17:55:21,070 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.150330 Performance: 66.220 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:55:27,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 109.46 -16868 11997 -28865 -28865 -0.0004286 -0.00045717 0.00026668 8.3301e+05 2024-05-08 17:55:42,687 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.143120 Performance: 66.224 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:55:51,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 109.26 -16871 11975 -28846 -28846 -0.00041907 -0.00062861 -0.00026668 8.3323e+05 2024-05-08 17:56:07,686 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.146116 Performance: 66.225 ns/day 0.362 hours/ns 3.832 steps/s 2024-05-08 17:56:15,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 108.64 -17291 11907 -29198 -29198 -0.0007429 -0.00064766 7.6195e-05 8.3349e+05 2024-05-08 17:56:31,432 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.154326 Performance: 66.226 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:56:40,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 108.54 -16910 11896 -28806 -28806 -0.00053336 -0.00036193 -0.00045717 8.3377e+05 2024-05-08 17:56:55,095 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.149431 Performance: 66.228 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:57:00,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 109.44 -16937 11994 -28931 -28931 -0.00059051 -0.00068099 -0.00057146 8.3402e+05 2024-05-08 17:57:16,556 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.154464 Performance: 66.232 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:57:22,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 110.46 -16884 12107 -28991 -28991 -0.00030478 -0.00022858 0.00055241 8.3429e+05 2024-05-08 17:57:38,070 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.166052 Performance: 66.235 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:57:42,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 110 -17051 12056 -29107 -29107 -0.00034288 -0.0006667 0.00024763 8.3451e+05 2024-05-08 17:57:59,697 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.159893 Performance: 66.239 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:58:05,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 111.01 -16870 12166 -29036 -29036 -0.00059051 -0.00030478 0.00024763 8.3477e+05 2024-05-08 17:58:21,061 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.161740 Performance: 66.243 ns/day 0.362 hours/ns 3.833 steps/s 2024-05-08 17:58:28,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 110.87 -16989 12152 -29141 -29141 -0.00076195 -0.00053336 -0.00030478 8.3495e+05 2024-05-08 17:58:43,891 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.156080 Performance: 66.245 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 17:58:47,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 107.64 -17093 11797 -28890 -28890 -0.0005667 -0.0006667 0.00072385 8.3529e+05 2024-05-08 17:59:05,952 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.194171 Performance: 66.248 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 17:59:11,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 109.09 -17167 11957 -29124 -29124 -0.00060956 -0.00071433 -0.00017144 8.3554e+05 2024-05-08 17:59:27,798 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.163528 Performance: 66.252 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 17:59:34,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 111.05 -16974 12171 -29145 -29145 -0.00053336 -0.00083814 -0.00032383 8.3578e+05 2024-05-08 17:59:49,677 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.154970 Performance: 66.255 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 17:59:53,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 108.96 -17168 11942 -29110 -29110 -0.00050479 -0.000781 9.5243e-05 8.36e+05 2024-05-08 18:00:10,014 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.159244 Performance: 66.259 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 18:00:16,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 109.24 -16874 11973 -28846 -28846 -0.00064766 -0.00057146 -0.00040002 8.3628e+05 2024-05-08 18:00:32,423 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.157960 Performance: 66.262 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:00:39,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 107.89 -17329 11825 -29153 -29153 -0.0007048 -0.00049527 0.00041907 8.3651e+05 2024-05-08 18:00:54,314 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.132228 Performance: 66.265 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:01:11,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 108.3 -17164 11870 -29035 -29035 -0.00085719 -0.00054289 -0.00045717 8.3673e+05 2024-05-08 18:01:27,110 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.158846 Performance: 66.260 ns/day 0.362 hours/ns 3.834 steps/s 2024-05-08 18:01:32,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 110.87 -16720 12152 -28872 -28872 -0.00049527 -0.0007429 -0.00026668 8.3703e+05 2024-05-08 18:01:49,283 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.157992 Performance: 66.263 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:01:54,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 109 -16881 11947 -28828 -28828 -0.00022858 -0.00051431 0.00034288 8.3729e+05 2024-05-08 18:02:10,477 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.162537 Performance: 66.267 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:02:16,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 110.47 -16770 12107 -28877 -28877 -0.00032383 -0.00076195 -0.00053336 8.3756e+05 2024-05-08 18:02:31,558 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.156272 Performance: 66.271 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:02:38,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 109.42 -16926 11992 -28918 -28918 -0.00057146 -0.00060956 -0.00011429 8.3782e+05 2024-05-08 18:02:53,553 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.155649 Performance: 66.274 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:02:59,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 108.24 -17074 11863 -28937 -28937 -0.00019049 -0.00040002 3.8097e-05 8.3808e+05 2024-05-08 18:03:15,935 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.195825 Performance: 66.277 ns/day 0.362 hours/ns 3.835 steps/s 2024-05-08 18:03:20,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 110.05 -16777 12062 -28839 -28839 -0.00064766 -0.00019049 0.00043812 8.3835e+05 2024-05-08 18:03:37,696 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.159594 Performance: 66.280 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 18:03:43,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 108.79 -17339 11923 -29262 -29262 -0.000781 -0.00060956 -0.00060956 8.3855e+05 2024-05-08 18:03:58,637 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.159045 Performance: 66.284 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 18:04:06,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 109.19 -17229 11968 -29196 -29196 -0.00034288 -0.00047622 0.00043812 8.3882e+05 2024-05-08 18:04:22,055 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.164515 Performance: 66.286 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 18:04:28,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 108.97 -17284 11944 -29228 -29228 -0.00020715 -0.00060003 0.0004286 8.3907e+05 2024-05-08 18:04:43,916 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.155845 Performance: 66.289 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 18:04:51,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 110.76 -17182 12140 -29322 -29322 -0.00058099 -0.00045717 0.00062861 8.3937e+05 2024-05-08 18:05:05,810 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.146620 Performance: 66.293 ns/day 0.362 hours/ns 3.836 steps/s 2024-05-08 18:05:10,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 111.24 -17049 12192 -29241 -29241 -0.00036193 -0.0010667 0.00013334 8.3964e+05 2024-05-08 18:05:26,404 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.148958 Performance: 66.297 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:05:32,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 112.45 -17042 12325 -29366 -29366 -0.00041907 -0.00030478 -0.00038097 8.3985e+05 2024-05-08 18:05:48,615 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.155267 Performance: 66.300 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:05:58,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 110.5 -17024 12111 -29135 -29135 -0.00015239 -0.00064766 -0.00015239 8.4012e+05 2024-05-08 18:06:13,355 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.150903 Performance: 66.301 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:06:20,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 112.53 -16736 12333 -29069 -29069 -0.00050003 -0.00057146 -0.00022858 8.4038e+05 2024-05-08 18:06:35,985 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.201925 Performance: 66.304 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:06:43,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 108.63 -17392 11906 -29297 -29297 -0.00022858 -0.00091434 -0.00037145 8.4056e+05 2024-05-08 18:06:58,510 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.157191 Performance: 66.306 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:07:06,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 108.26 -17113 11865 -28978 -28978 -0.00043812 -0.00038097 0.00015239 8.4089e+05 2024-05-08 18:07:21,783 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.149689 Performance: 66.308 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:07:29,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 110.76 -16781 12139 -28920 -28920 -0.00045717 -0.00076195 -0.00026668 8.4117e+05 2024-05-08 18:07:46,043 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.145391 Performance: 66.310 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:07:55,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 109.78 -17216 12032 -29248 -29248 -0.00060956 -0.00018096 1.9049e-05 8.4141e+05 2024-05-08 18:08:13,052 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.153020 Performance: 66.309 ns/day 0.362 hours/ns 3.837 steps/s 2024-05-08 18:08:19,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 109.85 -17124 12039 -29163 -29163 -0.00015239 -0.00046669 0.00027621 8.4168e+05 2024-05-08 18:08:35,129 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.155735 Performance: 66.312 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:08:40,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 108.75 -17149 11919 -29068 -29068 -0.00060956 -0.00075242 -0.00049527 8.4197e+05 2024-05-08 18:08:56,320 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.133738 Performance: 66.316 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:09:01,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 109.81 -17056 12035 -29091 -29091 -0.00046669 -0.00047622 -0.00029525 8.4219e+05 2024-05-08 18:09:18,992 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.139366 Performance: 66.319 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:09:26,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 110.47 -17224 12108 -29333 -29333 -0.00032383 -0.00034288 0.00013334 8.4247e+05 2024-05-08 18:09:43,091 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.142774 Performance: 66.320 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:09:53,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 108.48 -17275 11889 -29164 -29164 -7.6195e-05 -0.00041907 0.00053336 8.427e+05 2024-05-08 18:10:08,499 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.147472 Performance: 66.321 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:10:15,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 111.07 -17175 12173 -29348 -29348 0.00032383 -0.00045717 0.00045717 8.4298e+05 2024-05-08 18:10:31,045 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.141909 Performance: 66.323 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:10:34,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 109.65 -17007 12018 -29025 -29025 -0.00034288 -0.00044764 -0.00038097 8.4324e+05 2024-05-08 18:10:51,958 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.143637 Performance: 66.327 ns/day 0.362 hours/ns 3.838 steps/s 2024-05-08 18:10:57,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 111.63 -16709 12234 -28943 -28943 -0.00040002 -0.00064766 -0.00026668 8.4352e+05 2024-05-08 18:11:14,221 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.158379 Performance: 66.330 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 18:11:19,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 109.7 -17240 12024 -29264 -29264 -0.00060956 -0.00034288 0.00022858 8.4375e+05 2024-05-08 18:11:35,557 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.159221 Performance: 66.334 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 18:11:41,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 109.28 -17248 11977 -29225 -29225 -0.00086672 -0.00011429 -0.00041907 8.4401e+05 2024-05-08 18:11:57,105 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.160379 Performance: 66.337 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 18:12:02,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 110.97 -17208 12162 -29370 -29370 -0.00091434 -0.0010382 -0.00013334 8.4424e+05 2024-05-08 18:12:18,294 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.159012 Performance: 66.341 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 18:12:23,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 110.91 -17226 12156 -29382 -29382 -0.00051431 -0.00085719 0.00030478 8.4454e+05 2024-05-08 18:12:39,051 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.152441 Performance: 66.345 ns/day 0.362 hours/ns 3.839 steps/s 2024-05-08 18:12:45,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 111.56 -16991 12227 -29218 -29218 -0.00015239 -0.00091434 0.00041907 8.4485e+05 2024-05-08 18:13:01,984 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.156907 Performance: 66.347 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 18:13:07,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 108.7 -17574 11914 -29488 -29488 7.6195e-05 -0.00097148 -0.00022858 8.4506e+05 2024-05-08 18:13:24,014 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.150943 Performance: 66.351 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 18:13:30,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 110.67 -16667 12129 -28797 -28797 -0.00055241 -0.00077147 0.00050479 8.4538e+05 2024-05-08 18:13:44,888 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.150536 Performance: 66.355 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 18:13:51,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 111.67 -16913 12240 -29152 -29152 -0.00075242 -0.00068575 0.00060956 8.4558e+05 2024-05-08 18:14:06,290 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.151741 Performance: 66.358 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 18:14:11,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 108.96 -17124 11943 -29067 -29067 -0.00026668 -0.00050479 0.00073814 8.4582e+05 2024-05-08 18:14:27,181 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.157996 Performance: 66.362 ns/day 0.362 hours/ns 3.840 steps/s 2024-05-08 18:14:33,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 108.89 -16995 11935 -28930 -28930 -0.00052384 -0.00064766 -0.00032383 8.4605e+05 2024-05-08 18:14:48,871 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.153104 Performance: 66.365 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:15:00,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 108.83 -17321 11928 -29250 -29250 -0.00045717 -0.00041907 0.0004286 8.4626e+05 2024-05-08 18:15:16,216 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.153448 Performance: 66.364 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:15:22,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 109.33 -16985 11983 -28969 -28969 -4.7622e-05 -0.00053813 0.00043812 8.4653e+05 2024-05-08 18:15:37,961 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.150030 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:15:45,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 108.02 -17204 11839 -29044 -29044 -0.00055241 -0.00080005 0.00036193 8.4675e+05 2024-05-08 18:16:03,851 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.157799 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:16:10,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 107.12 -17262 11741 -29003 -29003 -0.00051431 -0.00047622 0.00025716 8.4698e+05 2024-05-08 18:16:26,075 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.143104 Performance: 66.371 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:16:38,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 110.19 -16906 12077 -28983 -28983 -0.00038097 -0.0006667 0.00010477 8.4726e+05 2024-05-08 18:16:57,667 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.160168 Performance: 66.366 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:17:06,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 112.06 -16813 12282 -29094 -29094 -0.00060956 -0.00038097 -0.00020954 8.4747e+05 2024-05-08 18:17:21,835 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.153996 Performance: 66.368 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:17:27,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 110.63 -16965 12126 -29091 -29091 -0.00034288 -0.00013334 0.00041907 8.4773e+05 2024-05-08 18:17:42,609 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.155000 Performance: 66.372 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:17:49,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 110.16 -16928 12074 -29002 -29002 -0.00043812 -0.00063813 0.00022858 8.4796e+05 2024-05-08 18:18:05,793 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.156367 Performance: 66.374 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:18:10,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 109.28 -17273 11977 -29250 -29250 -0.00040002 -0.00090481 -0.00059051 8.482e+05 2024-05-08 18:18:26,438 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.158759 Performance: 66.378 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:18:31,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 109.88 -17039 12043 -29083 -29083 0.00067623 -0.00057146 -0.00022858 8.4847e+05 2024-05-08 18:18:46,950 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.169139 Performance: 66.383 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 18:18:51,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 110.86 -17116 12151 -29267 -29267 -0.00060956 -0.00057146 -0.00011429 8.4875e+05 2024-05-08 18:19:14,132 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.154492 Performance: 66.382 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 18:19:29,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 108.74 -17029 11918 -28947 -28947 -0.00060003 -0.00047622 0.00024763 8.49e+05 2024-05-08 18:19:44,682 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.136393 Performance: 66.378 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:19:54,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 110.5 -16934 12111 -29045 -29045 -0.00036193 -0.00095243 -0.00019049 8.4925e+05 2024-05-08 18:20:10,477 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.141884 Performance: 66.378 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:20:17,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 109.47 -17025 11998 -29023 -29023 -0.00030478 -0.00057146 0.00015239 8.4952e+05 2024-05-08 18:20:33,191 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.143556 Performance: 66.381 ns/day 0.362 hours/ns 3.841 steps/s 2024-05-08 18:20:42,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 110.5 -17242 12111 -29353 -29353 -0.00049527 -0.00034288 0.00026668 8.4974e+05 2024-05-08 18:20:58,282 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.153268 Performance: 66.382 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 18:21:05,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 109.13 -17049 11961 -29010 -29010 -0.00047622 -0.00083814 0.00030478 8.5e+05 2024-05-08 18:21:20,928 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.140871 Performance: 66.384 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 18:21:27,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 110.52 -17023 12113 -29135 -29135 -0.00051431 -0.0006667 -0.00060956 8.5026e+05 2024-05-08 18:21:42,911 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.142986 Performance: 66.387 ns/day 0.362 hours/ns 3.842 steps/s 2024-05-08 18:21:47,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 110.21 -17326 12079 -29405 -29405 -0.0007429 -0.00060956 7.6195e-05 8.5046e+05 2024-05-08 18:22:04,103 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.148734 Performance: 66.391 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 18:22:09,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 109.18 -17282 11967 -29248 -29248 -0.00084767 -0.00059051 -0.00038097 8.5075e+05 2024-05-08 18:22:25,415 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.141974 Performance: 66.395 ns/day 0.361 hours/ns 3.842 steps/s 2024-05-08 18:22:29,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 110.26 -17188 12084 -29272 -29272 -0.00032383 -0.00040002 8.5719e-05 8.5098e+05 2024-05-08 18:22:46,498 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.155799 Performance: 66.398 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:22:52,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 108.99 -17037 11945 -28982 -28982 -0.00060956 -0.0007429 0.00045717 8.512e+05 2024-05-08 18:23:08,613 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.164504 Performance: 66.401 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:23:11,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 110.55 -17245 12116 -29362 -29362 -0.00045717 -0.00049527 -0.00057146 8.5143e+05 2024-05-08 18:23:29,840 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.158469 Performance: 66.405 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:23:37,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 109.21 -17198 11969 -29167 -29167 -0.00054289 -0.00064766 0.00020954 8.5172e+05 2024-05-08 18:23:52,807 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.153773 Performance: 66.407 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:23:59,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 111.08 -16870 12175 -29044 -29044 -0.00083814 -0.00062861 -0.00053336 8.5206e+05 2024-05-08 18:24:14,964 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.164626 Performance: 66.410 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:24:21,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 110.32 -17347 12091 -29438 -29438 -0.00064766 -0.00049527 -3.8097e-05 8.523e+05 2024-05-08 18:24:37,154 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.166238 Performance: 66.413 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:24:45,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 109.75 -16978 12028 -29007 -29007 -0.00064766 -0.00076195 0 8.526e+05 2024-05-08 18:25:00,620 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.153541 Performance: 66.415 ns/day 0.361 hours/ns 3.843 steps/s 2024-05-08 18:25:06,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 109.56 -17260 12008 -29268 -29268 -0.00050479 -0.00054289 -0.0003143 8.5282e+05 2024-05-08 18:25:22,349 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.151494 Performance: 66.419 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 18:25:27,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 108.9 -17384 11936 -29320 -29320 -0.00080005 -0.00034288 0.00022858 8.5308e+05 2024-05-08 18:25:43,374 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.157500 Performance: 66.422 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 18:25:48,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 109.7 -17121 12023 -29144 -29144 -8.0957e-05 -0.00060956 -0.00019049 8.5332e+05 2024-05-08 18:26:04,327 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.154184 Performance: 66.426 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 18:26:10,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 110.76 -17178 12140 -29318 -29318 -0.00055241 -0.00030478 -0.00011429 8.5358e+05 2024-05-08 18:26:25,745 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.149482 Performance: 66.430 ns/day 0.361 hours/ns 3.844 steps/s 2024-05-08 18:26:32,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 110.04 -17351 12061 -29412 -29412 -0.00046669 -0.00053336 -7.6195e-05 8.5378e+05 2024-05-08 18:26:47,338 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.151214 Performance: 66.433 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:26:53,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 109.43 -17398 11994 -29392 -29392 -0.00030478 -0.00028573 -0.00025716 8.5401e+05 2024-05-08 18:27:08,987 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.153399 Performance: 66.436 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:27:15,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 109.49 -17117 12000 -29118 -29118 -0.00053336 -0.00083814 0.00026668 8.5431e+05 2024-05-08 18:27:31,337 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.154889 Performance: 66.439 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:27:37,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 109.34 -17030 11984 -29014 -29014 -0.00020954 -0.00020954 -0.00038097 8.5464e+05 2024-05-08 18:27:53,559 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.157209 Performance: 66.442 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:27:58,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 110.53 -17160 12114 -29274 -29274 -0.00064766 -0.00065718 -0.00016191 8.5477e+05 2024-05-08 18:28:14,862 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.158093 Performance: 66.446 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:28:20,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 109.78 -17051 12032 -29084 -29084 -0.00033335 -0.00019049 0.00041907 8.5508e+05 2024-05-08 18:28:36,410 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.155118 Performance: 66.449 ns/day 0.361 hours/ns 3.845 steps/s 2024-05-08 18:28:42,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 108.88 -17465 11934 -29399 -29399 -0.00064766 -0.00026668 0.00015239 8.5533e+05 2024-05-08 18:28:58,503 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.155343 Performance: 66.452 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:29:04,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 111.04 -17089 12170 -29259 -29259 -0.0007048 -0.00083814 -0.00011429 8.5559e+05 2024-05-08 18:29:19,818 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.146235 Performance: 66.456 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:29:25,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 111.53 -17187 12224 -29411 -29411 -0.0006048 -0.00060956 0.00083814 8.5585e+05 2024-05-08 18:29:40,907 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.148527 Performance: 66.459 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:29:52,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 108.92 -17237 11937 -29175 -29175 -0.00049527 -0.00076195 -0.00041907 8.5616e+05 2024-05-08 18:30:08,099 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.154620 Performance: 66.458 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:30:15,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 108.9 -17133 11936 -29069 -29069 -0.00037145 -0.00021906 -0.00026668 8.5642e+05 2024-05-08 18:30:30,385 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.149241 Performance: 66.461 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:30:36,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 110.23 -17262 12081 -29343 -29343 -0.0003143 -0.00049527 2.8573e-05 8.5665e+05 2024-05-08 18:30:52,652 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.153039 Performance: 66.464 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:31:01,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 109.95 -17076 12050 -29126 -29126 -0.00062861 -0.00060956 -0.00030478 8.5694e+05 2024-05-08 18:31:22,108 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.158216 Performance: 66.462 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:31:27,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 109.88 -17367 12043 -29411 -29411 -0.00045717 -0.00068575 -0.00049527 8.5718e+05 2024-05-08 18:31:43,064 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.157237 Performance: 66.465 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 18:31:47,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 110.05 -17156 12061 -29217 -29217 -0.00055241 -0.00084767 -0.00028573 8.575e+05 2024-05-08 18:32:04,539 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.154421 Performance: 66.469 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 18:32:10,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 110.42 -16836 12102 -28938 -28938 -0.00072385 -0.00067623 -0.00036193 8.5774e+05 2024-05-08 18:32:26,513 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.155234 Performance: 66.472 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 18:32:32,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 111.01 -16984 12167 -29151 -29151 -0.00034288 -0.00055241 0.00020954 8.5799e+05 2024-05-08 18:32:47,825 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.151375 Performance: 66.475 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 18:32:52,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 108.56 -17305 11899 -29204 -29204 -0.00062861 -0.00049527 -0.00030478 8.5825e+05 2024-05-08 18:33:08,647 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.160597 Performance: 66.479 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 18:33:13,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 111.68 -16890 12240 -29130 -29130 -0.00038097 -0.00072385 -0.00022858 8.5848e+05 2024-05-08 18:33:31,060 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.167720 Performance: 66.482 ns/day 0.361 hours/ns 3.847 steps/s 2024-05-08 18:33:36,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 108.49 -17349 11891 -29240 -29240 -0.00015239 -0.00045717 -7.6195e-05 8.5868e+05 2024-05-08 18:33:53,156 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.154407 Performance: 66.485 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:33:59,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 110.86 -17000 12151 -29151 -29151 -0.00064766 -0.00040002 0.00057146 8.589e+05 2024-05-08 18:34:15,730 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.155343 Performance: 66.488 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:34:26,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 111.28 -16973 12196 -29169 -29169 -0.00068575 -0.00076195 -0.00034288 8.5918e+05 2024-05-08 18:34:42,149 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.151310 Performance: 66.487 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:34:47,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 109.7 -17051 12023 -29074 -29074 -0.00076195 -0.000781 -0.00030478 8.5941e+05 2024-05-08 18:35:03,743 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.148638 Performance: 66.491 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:35:07,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 109.92 -17124 12048 -29172 -29172 -0.00064766 -0.0005286 0.00038097 8.5966e+05 2024-05-08 18:35:24,330 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.177976 Performance: 66.495 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:35:30,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 109.69 -17138 12022 -29160 -29160 -0.00064766 -0.00072385 -0.00013334 8.5993e+05 2024-05-08 18:35:46,893 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.154230 Performance: 66.497 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:35:52,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 111.86 -16890 12260 -29150 -29150 -0.00028573 -0.00053336 -0.00030478 8.602e+05 2024-05-08 18:36:08,337 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.160135 Performance: 66.501 ns/day 0.361 hours/ns 3.848 steps/s 2024-05-08 18:36:14,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 108.88 -17279 11933 -29212 -29212 -0.00043812 -0.0007048 -0.00019049 8.6045e+05 2024-05-08 18:36:29,436 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.160003 Performance: 66.505 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 18:36:37,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 109.94 -16948 12049 -28997 -28997 -0.0006667 -0.00076195 0.00011429 8.6071e+05 2024-05-08 18:36:52,512 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.156522 Performance: 66.507 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 18:36:58,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 110.74 -17027 12138 -29164 -29164 -0.00049527 -0.00077147 -0.00030478 8.6092e+05 2024-05-08 18:37:13,578 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.165185 Performance: 66.510 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 18:37:19,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 110.56 -16887 12117 -29004 -29004 -0.00030478 -0.00068575 -0.00053336 8.6119e+05 2024-05-08 18:37:34,334 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.151963 Performance: 66.514 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 18:37:41,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 109.92 -17052 12047 -29099 -29099 -0.00087624 -0.00051431 0.00032383 8.614e+05 2024-05-08 18:37:57,408 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.163292 Performance: 66.517 ns/day 0.361 hours/ns 3.849 steps/s 2024-05-08 18:38:03,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 109.28 -17296 11977 -29273 -29273 -0.00049527 -0.00062861 0.00045717 8.6171e+05 2024-05-08 18:38:18,720 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.163068 Performance: 66.520 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:38:23,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 109.75 -16978 12028 -29006 -29006 -0.00074052 -0.00049527 -0.00011429 8.6196e+05 2024-05-08 18:38:39,111 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.138228 Performance: 66.524 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:38:45,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 110.47 -16928 12108 -29036 -29036 -0.00045241 -0.00053336 0.00059051 8.6221e+05 2024-05-08 18:39:01,019 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.147636 Performance: 66.528 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:39:05,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 112 -16810 12276 -29086 -29086 -0.00038097 -0.00068575 -0.00034288 8.6249e+05 2024-05-08 18:39:22,494 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.156569 Performance: 66.531 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:39:32,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 108.66 -17114 11909 -29023 -29023 -0.00057146 -0.0004286 0.00040955 8.6277e+05 2024-05-08 18:39:47,677 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.154198 Performance: 66.532 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:39:55,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 110.68 -17107 12130 -29238 -29238 -0.00041907 -0.00060956 0.00033335 8.6299e+05 2024-05-08 18:40:12,375 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.150594 Performance: 66.533 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:40:17,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 111.08 -17056 12175 -29231 -29231 -0.00038097 -0.00053336 -0.00041907 8.6325e+05 2024-05-08 18:40:33,834 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.157986 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:40:45,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 111.39 -16806 12209 -29014 -29014 -0.00076195 -0.00057146 0.00055241 8.6345e+05 2024-05-08 18:41:01,134 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.156097 Performance: 66.535 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:41:09,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 109.64 -17301 12017 -29318 -29318 -0.00064766 -0.00041907 0.00038097 8.6367e+05 2024-05-08 18:41:24,840 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.145908 Performance: 66.537 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:41:35,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 110.66 -17208 12129 -29337 -29337 -0.00057146 -0.00059051 -0.00057146 8.6392e+05 2024-05-08 18:41:52,344 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.146392 Performance: 66.535 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:42:01,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 110.72 -17097 12135 -29232 -29232 -0.00080957 -0.00064766 -0.00048574 8.6421e+05 2024-05-08 18:42:17,601 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.148019 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:42:26,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 109.35 -17078 11985 -29064 -29064 -0.0003524 -0.00049527 -0.00047622 8.6443e+05 2024-05-08 18:42:42,042 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.158861 Performance: 66.537 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:42:54,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 111.14 -16998 12181 -29179 -29179 -0.00041907 -0.00034288 -0.00041907 8.6469e+05 2024-05-08 18:43:09,956 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.151890 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:43:23,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 110.58 -16931 12119 -29051 -29051 -0.00060956 -0.00080005 -0.00043812 8.6494e+05 2024-05-08 18:43:40,773 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.152719 Performance: 66.532 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:43:46,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 110.09 -16922 12066 -28988 -28988 -0.00032383 -0.00057146 -0.00026668 8.6521e+05 2024-05-08 18:44:03,806 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.152790 Performance: 66.534 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:44:10,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 111.33 -16708 12202 -28910 -28910 -0.00087624 -0.00043812 -7.6195e-05 8.6552e+05 2024-05-08 18:44:25,970 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.181384 Performance: 66.537 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:44:36,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 110.31 -16976 12090 -29066 -29066 -0.00028573 -0.00098101 0.00040955 8.6578e+05 2024-05-08 18:44:52,510 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.150195 Performance: 66.537 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:45:04,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 110.93 -16992 12158 -29150 -29150 -0.00095243 -0.00064766 -0.00030478 8.6606e+05 2024-05-08 18:45:19,982 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.163626 Performance: 66.536 ns/day 0.361 hours/ns 3.850 steps/s 2024-05-08 18:45:25,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 108.75 -17214 11919 -29133 -29133 -0.00051431 -0.00059051 -0.00034288 8.6632e+05 2024-05-08 18:45:40,850 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.159624 Performance: 66.539 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:45:49,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 110.75 -16810 12138 -28948 -28948 -0.00076195 -0.00038097 -0.00053813 8.6661e+05 2024-05-08 18:46:05,752 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.143271 Performance: 66.540 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:46:09,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 108.28 -17253 11868 -29121 -29121 -0.00057146 -0.00055241 -0.00041907 8.6684e+05 2024-05-08 18:46:27,645 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.159963 Performance: 66.543 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:46:32,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 110.63 -17028 12125 -29153 -29153 -0.00065718 -0.00019049 -0.00026668 8.6717e+05 2024-05-08 18:46:48,658 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.149882 Performance: 66.547 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:46:54,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 111.43 -17138 12213 -29351 -29351 -0.00059051 -0.0007429 -0.00049527 8.6741e+05 2024-05-08 18:47:10,547 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.150307 Performance: 66.550 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:47:18,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 108.87 -17081 11932 -29013 -29013 -0.00068575 -0.00034288 1.9049e-05 8.6772e+05 2024-05-08 18:47:32,841 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.152871 Performance: 66.553 ns/day 0.361 hours/ns 3.851 steps/s 2024-05-08 18:47:40,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 110.03 -17108 12060 -29168 -29168 -0.00068575 -0.0006667 -0.00030478 8.6792e+05 2024-05-08 18:47:55,378 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.138390 Performance: 66.555 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:48:02,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 108.95 -17263 11941 -29204 -29204 -0.00026668 -0.00041907 0.00030478 8.6815e+05 2024-05-08 18:48:17,652 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.154455 Performance: 66.558 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:48:23,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 111.34 -16960 12203 -29163 -29163 -0.0007048 -0.00055241 -0.00015239 8.6844e+05 2024-05-08 18:48:40,872 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.151914 Performance: 66.560 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:48:47,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 110.4 -17001 12100 -29101 -29101 -0.00015239 -5.7146e-05 0.0007429 8.6872e+05 2024-05-08 18:49:02,344 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.154419 Performance: 66.564 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:49:08,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 108.93 -17017 11939 -28955 -28955 -0.00072385 -0.00041907 -0.00011429 8.6899e+05 2024-05-08 18:49:23,475 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.143144 Performance: 66.567 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:49:28,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 109.32 -17004 11982 -28986 -28986 -0.00062861 -0.00051431 -9.5243e-05 8.6929e+05 2024-05-08 18:49:46,955 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.150352 Performance: 66.569 ns/day 0.361 hours/ns 3.852 steps/s 2024-05-08 18:49:52,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 110.17 -17071 12075 -29146 -29146 1.9049e-05 -0.00095243 3.8097e-05 8.6956e+05 2024-05-08 18:50:08,291 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.138657 Performance: 66.573 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-08 18:50:19,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 111.27 -16716 12195 -28912 -28912 -0.00045717 -0.00049527 0.00032383 8.6987e+05 2024-05-08 18:50:35,237 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.155150 Performance: 66.572 ns/day 0.361 hours/ns 3.853 steps/s 2024-05-08 18:50:41,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 111.23 -16777 12191 -28968 -28968 -0.00059051 -0.0006048 -0.00015239 8.701e+05 2024-05-08 18:50:57,316 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.167960 Performance: 66.575 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 18:51:03,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 110.07 -16862 12064 -28926 -28926 -0.00034288 -0.00057146 -0.00019049 8.7035e+05 2024-05-08 18:51:18,201 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.149103 Performance: 66.579 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 18:51:23,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 109.57 -16837 12009 -28846 -28846 -0.00083814 -0.00057146 0.00034288 8.7063e+05 2024-05-08 18:51:39,111 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.149756 Performance: 66.582 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 18:51:44,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 109.33 -17088 11982 -29070 -29070 -0.00071433 -0.00068575 0.00015239 8.7093e+05 2024-05-08 18:51:59,901 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.156067 Performance: 66.586 ns/day 0.360 hours/ns 3.853 steps/s 2024-05-08 18:52:05,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 109.9 -16867 12045 -28912 -28912 -0.00026668 -0.00047622 -0.00050479 8.7119e+05 2024-05-08 18:52:21,134 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.144212 Performance: 66.590 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:52:26,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 107.95 -17337 11831 -29168 -29168 0 -0.00034288 3.8097e-05 8.7142e+05 2024-05-08 18:52:42,802 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.150830 Performance: 66.593 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:52:49,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 110.05 -16760 12062 -28822 -28822 -0.00055241 -0.00025716 -0.00045717 8.7177e+05 2024-05-08 18:53:05,230 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.148989 Performance: 66.596 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:53:10,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 109.01 -17133 11947 -29080 -29080 -0.00032383 -0.00063813 -0.00034288 8.7203e+05 2024-05-08 18:53:26,377 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.145472 Performance: 66.599 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:53:32,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 110.79 -17444 12143 -29586 -29586 -0.00034288 -0.00034288 -0.00015239 8.7224e+05 2024-05-08 18:53:48,459 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.145897 Performance: 66.602 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:53:59,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 110.99 -16842 12165 -29007 -29007 -0.00074766 -0.00060956 -0.00034288 8.7257e+05 2024-05-08 18:54:13,831 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.160421 Performance: 66.603 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:54:21,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 110.31 -17040 12090 -29130 -29130 -0.00068575 -0.00073337 0.00020954 8.7283e+05 2024-05-08 18:54:37,323 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.155592 Performance: 66.605 ns/day 0.360 hours/ns 3.854 steps/s 2024-05-08 18:54:41,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 108.62 -17092 11905 -28997 -28997 -0.00053336 -0.00049527 -0.00021906 8.7307e+05 2024-05-08 18:54:58,463 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.167805 Performance: 66.608 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:55:04,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 111.11 -17021 12178 -29200 -29200 -0.00026668 -0.0007429 -0.00049527 8.733e+05 2024-05-08 18:55:19,340 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.155904 Performance: 66.612 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:55:25,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 109.98 -17189 12054 -29244 -29244 -0.00076195 -0.00081909 -0.00029525 8.7355e+05 2024-05-08 18:55:40,342 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.154799 Performance: 66.616 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:55:47,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 111.56 -17054 12227 -29282 -29282 -0.00045717 -0.00015239 -3.8097e-05 8.7381e+05 2024-05-08 18:56:03,035 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.143529 Performance: 66.618 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:56:16,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 109.88 -17060 12043 -29103 -29103 -0.00037145 -0.00049527 -0.00040002 8.7409e+05 2024-05-08 18:56:32,091 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.153540 Performance: 66.616 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:56:37,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 107.5 -17394 11783 -29177 -29177 -0.00064766 -0.00099053 3.8097e-05 8.7432e+05 2024-05-08 18:56:54,167 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.150809 Performance: 66.619 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:57:00,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 110.44 -16950 12104 -29054 -29054 -0.00032383 -0.00066194 0.00081909 8.7455e+05 2024-05-08 18:57:16,437 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.156261 Performance: 66.621 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:57:21,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 110.79 -17059 12142 -29201 -29201 -0.000781 -0.00068575 0 8.748e+05 2024-05-08 18:57:37,879 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.162696 Performance: 66.625 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 18:57:45,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 108.61 -16973 11904 -28877 -28877 -0.00049527 -0.00052384 -0.00027621 8.7509e+05 2024-05-08 18:58:00,756 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.159052 Performance: 66.627 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 18:58:07,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 110.05 -16806 12061 -28867 -28867 -0.00041907 -0.00049527 -0.00030478 8.7541e+05 2024-05-08 18:58:22,893 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.165023 Performance: 66.630 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 18:58:43,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 108.43 -17308 11884 -29192 -29192 -0.00059051 -0.00081909 -0.00016191 8.756e+05 2024-05-08 18:58:58,487 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.149249 Performance: 66.623 ns/day 0.360 hours/ns 3.855 steps/s 2024-05-08 18:59:05,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 109.37 -17110 11987 -29097 -29097 -0.00080005 -0.00055241 -0.00060956 8.7586e+05 2024-05-08 18:59:21,629 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.152960 Performance: 66.625 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 18:59:28,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 109.19 -17231 11967 -29198 -29198 -0.00013334 -0.00045717 -0.00011429 8.7607e+05 2024-05-08 18:59:44,729 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.153483 Performance: 66.627 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 18:59:56,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 110.28 -17272 12087 -29360 -29360 -0.00030478 -0.00060956 -0.00055241 8.763e+05 2024-05-08 19:00:12,490 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.146572 Performance: 66.626 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:00:22,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 110.71 -16839 12134 -28973 -28973 -0.00053336 -0.0006667 -0.00045717 8.7656e+05 2024-05-08 19:00:37,824 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.157624 Performance: 66.626 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:00:45,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 108.49 -17144 11891 -29035 -29035 -0.00049527 -0.00053336 0.00036193 8.7685e+05 2024-05-08 19:01:00,144 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.156676 Performance: 66.629 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:01:06,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 110.62 -16911 12124 -29035 -29035 -0.00055241 -0.00055241 -0.00064766 8.7713e+05 2024-05-08 19:01:21,763 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.167627 Performance: 66.632 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:01:28,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 112.49 -17062 12329 -29391 -29391 -0.00065242 -0.00045717 -0.00045717 8.7741e+05 2024-05-08 19:01:42,987 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.161298 Performance: 66.635 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:01:50,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 111.36 -16644 12205 -28849 -28849 -0.00037145 -0.00041907 4.7622e-05 8.777e+05 2024-05-08 19:02:06,253 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.148913 Performance: 66.637 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:02:12,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 109.94 -17117 12049 -29166 -29166 -0.00034288 -0.00045717 -0.00022858 8.7794e+05 2024-05-08 19:02:30,327 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.162877 Performance: 66.639 ns/day 0.360 hours/ns 3.856 steps/s 2024-05-08 19:02:37,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 109.95 -16971 12050 -29021 -29021 -0.0007429 -0.00080005 -0.0006667 8.7822e+05 2024-05-08 19:02:53,062 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.162330 Performance: 66.641 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:02:58,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 110.79 -16633 12143 -28776 -28776 -0.00064766 -0.00095243 0.00045717 8.7849e+05 2024-05-08 19:03:13,883 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.148256 Performance: 66.645 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:03:20,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 110.89 -16774 12154 -28927 -28927 -0.00045717 -0.00080005 0 8.787e+05 2024-05-08 19:03:37,114 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.152166 Performance: 66.647 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:03:44,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 110.75 -16660 12139 -28798 -28798 -0.0007429 -0.0006667 -0.00032383 8.7898e+05 2024-05-08 19:03:59,513 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.161316 Performance: 66.650 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:04:05,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 108.53 -16972 11895 -28867 -28867 -0.00061908 -0.0004286 0.0003524 8.7923e+05 2024-05-08 19:04:20,991 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.146625 Performance: 66.653 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:04:26,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 110.52 -16774 12113 -28888 -28888 -0.00081909 -0.00058575 -0.00022858 8.7947e+05 2024-05-08 19:04:42,431 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.162597 Performance: 66.656 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 19:04:49,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 111.58 -16929 12229 -29158 -29158 -0.00019049 -0.00068575 -0.00022858 8.7971e+05 2024-05-08 19:05:04,171 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.162301 Performance: 66.660 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:05:10,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 109.61 -17012 12014 -29026 -29026 -0.00060003 -0.00060956 -0.00053336 8.8003e+05 2024-05-08 19:05:26,018 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.188035 Performance: 66.663 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:05:34,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 110.09 -16975 12066 -29041 -29041 -0.00040002 -0.00069528 -0.00022382 8.803e+05 2024-05-08 19:05:50,394 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.158415 Performance: 66.664 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:05:56,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 111.53 -16777 12224 -29001 -29001 -0.00054289 -0.00080005 -0.00020954 8.8054e+05 2024-05-08 19:06:12,142 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.162880 Performance: 66.667 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:06:18,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 110.11 -16752 12068 -28820 -28820 -0.00049527 -0.00015239 -0.00038097 8.8082e+05 2024-05-08 19:06:34,229 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.161216 Performance: 66.670 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:06:40,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 110.91 -16905 12156 -29061 -29061 -0.00083814 -0.00047622 -0.00070956 8.8103e+05 2024-05-08 19:06:56,265 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.163786 Performance: 66.673 ns/day 0.360 hours/ns 3.858 steps/s 2024-05-08 19:07:02,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 110.17 -16899 12075 -28973 -28973 -0.00053336 -0.00060956 -0.00062861 8.8129e+05 2024-05-08 19:07:18,138 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.157326 Performance: 66.676 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:07:25,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 108.66 -17117 11909 -29026 -29026 -0.00034288 -0.00047622 0.00025716 8.8155e+05 2024-05-08 19:07:40,867 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.163247 Performance: 66.678 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:07:48,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 111.26 -16682 12195 -28876 -28876 -0.00047622 -0.00011429 -0.00034288 8.8184e+05 2024-05-08 19:08:03,514 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.157378 Performance: 66.680 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:08:11,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 111.31 -16931 12199 -29130 -29130 -0.00038097 -0.00068575 -0.00068575 8.82e+05 2024-05-08 19:08:26,691 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.150761 Performance: 66.682 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:08:37,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 111.3 -16538 12198 -28736 -28736 -0.00060956 -0.00028573 -0.00055241 8.8231e+05 2024-05-08 19:08:54,628 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.140647 Performance: 66.681 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:09:00,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 109.34 -17295 11984 -29279 -29279 -0.00046193 -0.0006667 0.00019049 8.8249e+05 2024-05-08 19:09:18,258 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.166954 Performance: 66.683 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:09:24,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 110.06 -16902 12063 -28965 -28965 -7.6195e-05 -0.00063813 -0.00022858 8.828e+05 2024-05-08 19:09:40,540 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.155799 Performance: 66.685 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:09:46,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 110.83 -16934 12148 -29081 -29081 -0.00045717 -0.0007048 -0.00068575 8.8299e+05 2024-05-08 19:10:03,903 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.155632 Performance: 66.687 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:10:10,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 109.26 -17010 11975 -28985 -28985 -0.0006667 -0.00055241 -0.00047622 8.8323e+05 2024-05-08 19:10:27,156 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.155327 Performance: 66.689 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:10:33,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 110.91 -17056 12156 -29212 -29212 -0.00060956 -0.00099053 1.9049e-05 8.8349e+05 2024-05-08 19:10:50,872 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.150915 Performance: 66.691 ns/day 0.360 hours/ns 3.859 steps/s 2024-05-08 19:10:57,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 110.83 -16846 12147 -28993 -28993 -0.00024763 -0.00030478 -0.00045717 8.8374e+05 2024-05-08 19:11:13,749 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.161118 Performance: 66.693 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:11:20,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 106.94 -17311 11721 -29032 -29032 -0.00040955 -0.00057146 -0.00022858 8.8398e+05 2024-05-08 19:11:36,042 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.160669 Performance: 66.696 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:11:45,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 109.28 -17117 11977 -29094 -29094 -0.00049527 -0.00060956 -0.00045717 8.8424e+05 2024-05-08 19:12:01,072 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.154655 Performance: 66.696 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:12:07,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 110.43 -17049 12103 -29152 -29152 -0.00043812 -0.00060956 -0.0007429 8.8446e+05 2024-05-08 19:12:22,626 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.156791 Performance: 66.700 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:12:28,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 109.26 -17239 11975 -29214 -29214 -0.00049527 -0.00077147 -0.00053336 8.8467e+05 2024-05-08 19:12:44,715 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.153048 Performance: 66.703 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:12:52,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 110.96 -16966 12161 -29127 -29127 -0.00076671 -0.00075242 -0.00048574 8.8494e+05 2024-05-08 19:13:07,827 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.146339 Performance: 66.705 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:13:23,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 109.63 -17075 12016 -29091 -29091 -0.00045717 -0.0007429 0.00060956 8.8517e+05 2024-05-08 19:13:40,106 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.139212 Performance: 66.700 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:13:47,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 110.37 -17068 12097 -29165 -29165 -0.00045717 -0.00050955 -0.00051431 8.8541e+05 2024-05-08 19:14:03,154 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.150827 Performance: 66.702 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:14:08,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 109.17 -16900 11965 -28865 -28865 -0.00073337 -0.0006667 -0.00038097 8.8568e+05 2024-05-08 19:14:25,112 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.155025 Performance: 66.705 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:14:36,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 109.86 -17257 12041 -29298 -29298 -0.00043812 -0.00060956 -0.00034288 8.8592e+05 2024-05-08 19:14:52,531 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.154566 Performance: 66.704 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:14:59,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 110.02 -17188 12059 -29246 -29246 -0.00040002 -0.00063813 -0.00052384 8.8617e+05 2024-05-08 19:15:14,817 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.159363 Performance: 66.706 ns/day 0.360 hours/ns 3.860 steps/s 2024-05-08 19:15:19,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 109.32 -17245 11982 -29227 -29227 -0.00030478 -0.00060956 -0.00049527 8.8647e+05 2024-05-08 19:15:36,641 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.153274 Performance: 66.710 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:15:42,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 109.92 -17165 12048 -29212 -29212 -0.0003524 -0.00059051 -0.00051431 8.8673e+05 2024-05-08 19:15:58,261 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.150914 Performance: 66.713 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:16:06,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 109.51 -17243 12003 -29246 -29246 -0.00026668 -0.0007429 -0.0006667 8.8697e+05 2024-05-08 19:16:22,004 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.152677 Performance: 66.714 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:16:26,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 110.47 -17146 12108 -29255 -29255 -0.00073337 -0.00068575 -0.00023811 8.8719e+05 2024-05-08 19:16:43,320 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.159468 Performance: 66.718 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:16:49,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 108.38 -17492 11879 -29370 -29370 -0.00034288 -0.0006667 -0.00076195 8.8744e+05 2024-05-08 19:17:04,972 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.154501 Performance: 66.721 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:17:11,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 107.2 -17189 11749 -28938 -28938 -0.00040002 -0.00041907 -0.00051908 8.8774e+05 2024-05-08 19:17:26,956 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.154411 Performance: 66.724 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:17:34,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 108.54 -17067 11896 -28962 -28962 -0.00024763 -0.00052384 -0.00012858 8.88e+05 2024-05-08 19:17:49,785 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.155555 Performance: 66.726 ns/day 0.360 hours/ns 3.861 steps/s 2024-05-08 19:17:56,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 108.22 -17361 11861 -29223 -29223 -0.00038097 -0.00093339 -0.00022858 8.882e+05 2024-05-08 19:18:11,870 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.152900 Performance: 66.729 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:18:18,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 112.27 -16671 12305 -28976 -28976 -0.00060003 -0.00060956 -0.00011429 8.8847e+05 2024-05-08 19:18:34,126 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.150756 Performance: 66.732 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:18:40,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 112.03 -16550 12279 -28828 -28828 -0.00045717 -0.00045717 0.00017144 8.8878e+05 2024-05-08 19:18:58,114 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.157249 Performance: 66.733 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:19:04,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 110.53 -16765 12114 -28879 -28879 -0.00028573 -0.00049527 -0.00022858 8.8905e+05 2024-05-08 19:19:20,116 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.169953 Performance: 66.736 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:19:26,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 110.27 -16884 12085 -28969 -28969 -0.00055241 -0.0006667 -0.00040955 8.8927e+05 2024-05-08 19:19:41,982 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.154204 Performance: 66.739 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:19:54,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 108.59 -16831 11902 -28734 -28734 -0.00059051 -0.00060956 0.00033335 8.8958e+05 2024-05-08 19:20:10,616 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.150102 Performance: 66.737 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:20:17,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 110.23 -17020 12081 -29101 -29101 -0.00030478 -0.00068575 -0.00083814 8.898e+05 2024-05-08 19:20:33,366 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.141918 Performance: 66.739 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:20:49,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 111.3 -17068 12199 -29267 -29267 -0.00060003 -0.00060956 -0.00022858 8.9003e+05 2024-05-08 19:21:05,008 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.165513 Performance: 66.735 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:21:11,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 110.43 -16752 12103 -28856 -28856 -0.00051431 -0.00022858 -0.00057146 8.9032e+05 2024-05-08 19:21:26,494 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.158996 Performance: 66.738 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:21:33,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 110.22 -17151 12081 -29232 -29232 -0.00034288 -0.00091434 -0.00040002 8.9055e+05 2024-05-08 19:21:50,072 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.152386 Performance: 66.740 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:21:57,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 110.74 -17140 12138 -29278 -29278 -0.00038097 -0.0006667 -0.00029525 8.9081e+05 2024-05-08 19:22:14,032 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.156790 Performance: 66.741 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:22:22,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 109.84 -17300 12038 -29338 -29338 -0.00047622 -0.00087624 -0.00041907 8.9112e+05 2024-05-08 19:22:37,462 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.165998 Performance: 66.743 ns/day 0.360 hours/ns 3.862 steps/s 2024-05-08 19:22:41,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 108.8 -17339 11924 -29263 -29263 -0.00068575 -0.00080005 -0.00040002 8.9138e+05 2024-05-08 19:22:58,139 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.149119 Performance: 66.747 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 19:23:05,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 111.31 -17145 12200 -29345 -29345 -0.00060956 -0.00076195 -0.00038097 8.9162e+05 2024-05-08 19:23:20,423 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.140275 Performance: 66.750 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 19:23:26,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 108.9 -17378 11935 -29313 -29313 -0.00053336 -0.00058099 0.00022858 8.9188e+05 2024-05-08 19:23:41,616 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.147683 Performance: 66.753 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 19:23:48,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 109.71 -17033 12025 -29058 -29058 -0.00051431 -7.6195e-05 0.00019049 8.9219e+05 2024-05-08 19:24:03,810 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.145987 Performance: 66.756 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 19:24:11,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 111.5 -16756 12221 -28977 -28977 -0.00040955 -0.0007429 -0.00032383 8.9241e+05 2024-05-08 19:24:27,158 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.144820 Performance: 66.758 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 19:24:33,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 110.82 -17157 12146 -29303 -29303 -0.00065718 -0.00034288 -1.9049e-05 8.9262e+05 2024-05-08 19:24:49,386 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.143014 Performance: 66.760 ns/day 0.359 hours/ns 3.863 steps/s 2024-05-08 19:24:54,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 109.36 -17088 11986 -29074 -29074 -0.00068575 -0.00087624 -0.00076195 8.9292e+05 2024-05-08 19:25:10,364 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.154021 Performance: 66.764 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:25:15,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 110.79 -17081 12142 -29223 -29223 -0.00052384 -0.00041907 -0.00036193 8.9317e+05 2024-05-08 19:25:30,918 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.150014 Performance: 66.768 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:25:36,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 109.38 -17220 11989 -29208 -29208 -0.0006667 -0.00057146 -0.00037145 8.9344e+05 2024-05-08 19:25:52,949 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.159608 Performance: 66.771 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:25:59,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 110.18 -16856 12075 -28931 -28931 -0.00022858 -0.00034288 -0.00041907 8.938e+05 2024-05-08 19:26:16,035 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.165753 Performance: 66.773 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:26:21,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 110.23 -17082 12081 -29163 -29163 -0.00094529 -0.00045717 -0.00022858 8.9405e+05 2024-05-08 19:26:38,320 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.159197 Performance: 66.775 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:26:45,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 109.02 -16815 11949 -28764 -28764 -0.00022858 0.00052384 -0.00048574 8.9433e+05 2024-05-08 19:27:00,895 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.147954 Performance: 66.778 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:27:07,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 111.56 -16763 12228 -28990 -28990 -0.00076195 -0.00036669 -0.00026668 8.9459e+05 2024-05-08 19:27:23,149 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.155335 Performance: 66.781 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:27:29,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 110.62 -16784 12124 -28909 -28909 -0.00050479 -0.00053336 -0.00067623 8.9481e+05 2024-05-08 19:27:44,622 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.140429 Performance: 66.784 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:27:51,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 109.53 -17152 12004 -29156 -29156 -0.00085719 -0.0007429 -0.00026668 8.9498e+05 2024-05-08 19:28:06,957 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.148790 Performance: 66.786 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:28:28,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 110.24 -16730 12083 -28813 -28813 -0.00064766 -0.00045717 -0.00011429 8.9531e+05 2024-05-08 19:28:44,644 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.149676 Performance: 66.778 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:28:51,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 108.51 -17240 11893 -29133 -29133 -0.00057146 -0.00095243 -0.00026668 8.9553e+05 2024-05-08 19:29:08,037 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.152702 Performance: 66.780 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:29:14,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 111.09 -17132 12176 -29307 -29307 -0.00060956 -0.00083814 -0.00068575 8.9577e+05 2024-05-08 19:29:30,231 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.158259 Performance: 66.782 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:29:36,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 110.72 -16838 12135 -28973 -28973 -0.00040955 -0.0006667 0.00011429 8.9606e+05 2024-05-08 19:29:52,169 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.154144 Performance: 66.785 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:29:57,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 110.08 -16894 12065 -28959 -28959 -0.00057146 -0.00062861 0 8.9633e+05 2024-05-08 19:30:17,242 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.168167 Performance: 66.786 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:30:22,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 109.85 -17217 12039 -29256 -29256 -0.00045717 -0.00083814 -0.00030478 8.9654e+05 2024-05-08 19:30:37,660 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.157021 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:30:44,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 111.22 -16941 12190 -29131 -29131 -0.00057146 -0.00053336 -9.5243e-05 8.9682e+05 2024-05-08 19:30:59,757 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.141959 Performance: 66.793 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:31:11,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 109.75 -17097 12029 -29125 -29125 -0.00096196 -0.00076195 0.00011905 8.9709e+05 2024-05-08 19:31:26,990 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.162939 Performance: 66.792 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:31:38,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 108.93 -17078 11939 -29017 -29017 -0.00060956 -0.00038097 0.00032383 8.9739e+05 2024-05-08 19:31:54,389 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.147152 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:31:59,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 106.67 -17293 11691 -28984 -28984 -0.00022858 -0.00030478 -0.00038097 8.9762e+05 2024-05-08 19:32:15,584 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.154830 Performance: 66.794 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:32:21,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 110.55 -16797 12116 -28913 -28913 -0.00057146 -0.00083814 0.00020954 8.9787e+05 2024-05-08 19:32:36,032 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.170259 Performance: 66.798 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:32:41,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 108.65 -17259 11908 -29167 -29167 -0.00047622 -0.00053336 -0.00025716 8.9807e+05 2024-05-08 19:32:57,497 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.153126 Performance: 66.801 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:33:03,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 109.07 -16978 11954 -28931 -28931 -0.00085719 -0.000781 3.8097e-05 8.9837e+05 2024-05-08 19:33:19,593 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.159288 Performance: 66.804 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:33:26,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 109.81 -17118 12035 -29153 -29153 -0.00082862 -0.00034288 0.00012382 8.986e+05 2024-05-08 19:33:42,666 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.156562 Performance: 66.806 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:33:47,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 111.1 -17240 12177 -29417 -29417 -0.00076195 -0.00072385 -0.00026668 8.9886e+05 2024-05-08 19:34:06,447 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.159420 Performance: 66.807 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:34:13,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 110.39 -16844 12099 -28943 -28943 -0.00051431 -0.00057622 -0.00022858 8.9913e+05 2024-05-08 19:34:28,595 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.155248 Performance: 66.810 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:34:34,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 109.61 -17018 12014 -29032 -29032 -0.00057146 -0.00071433 0.00011429 8.9939e+05 2024-05-08 19:34:50,540 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.151450 Performance: 66.813 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:34:57,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 109.59 -16983 12011 -28994 -28994 -0.00049527 -0.00044764 0.00026668 8.9965e+05 2024-05-08 19:35:13,101 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.151482 Performance: 66.815 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:35:20,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 109.06 -17024 11953 -28977 -28977 -0.00036193 -0.00075242 0 8.9992e+05 2024-05-08 19:35:36,655 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.154750 Performance: 66.817 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:35:44,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 109.69 -16876 12022 -28898 -28898 -0.00045717 -0.00064766 -0.00034288 9.0015e+05 2024-05-08 19:35:59,383 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.156174 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:36:10,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 110.92 -17028 12157 -29185 -29185 -0.00049527 -0.0007048 -0.00051431 9.0037e+05 2024-05-08 19:36:25,556 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.142547 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:36:48,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 109.67 -17309 12019 -29328 -29328 -0.00043812 -0.0003905 -0.00045717 9.0057e+05 2024-05-08 19:37:04,522 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.155759 Performance: 66.810 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:37:16,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 107.58 -17513 11791 -29305 -29305 -0.00068575 -0.00057146 -0.00015239 9.009e+05 2024-05-08 19:37:31,921 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.156500 Performance: 66.808 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:38:25,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 109.88 -17055 12043 -29099 -29099 -0.00068575 -0.00051431 0.00030478 9.0122e+05 2024-05-08 19:38:40,109 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.157180 Performance: 66.777 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:38:51,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 111.06 -16993 12172 -29165 -29165 -0.00047622 -0.00055241 -0.00026668 9.0145e+05 2024-05-08 19:39:08,097 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.147556 Performance: 66.776 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:39:14,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 109.37 -17109 11987 -29095 -29095 -0.00040002 -0.0003524 -3.8097e-05 9.0172e+05 2024-05-08 19:39:29,999 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.154317 Performance: 66.779 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:39:43,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 108.65 -17130 11908 -29038 -29038 -0.00049527 -0.0003905 -0.00036193 9.0196e+05 2024-05-08 19:39:58,874 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.160149 Performance: 66.777 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:40:07,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 109.8 -17260 12034 -29294 -29294 -0.00041907 -0.00057146 -0.00067623 9.0221e+05 2024-05-08 19:40:23,127 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.154475 Performance: 66.778 ns/day 0.359 hours/ns 3.864 steps/s 2024-05-08 19:40:29,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 111.76 -17075 12249 -29325 -29325 -0.00030478 -0.00022858 -0.00015239 9.0246e+05 2024-05-08 19:40:46,204 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.151701 Performance: 66.780 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:40:52,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 108.94 -17198 11939 -29138 -29138 -0.00057146 -0.00032383 -0.00055241 9.0268e+05 2024-05-08 19:41:08,269 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.152483 Performance: 66.783 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:41:14,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 110.4 -17020 12100 -29120 -29120 -0.00057146 -0.00034288 0.00024763 9.03e+05 2024-05-08 19:41:30,803 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.153393 Performance: 66.785 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:41:36,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 111.48 -16823 12218 -29041 -29041 -0.00028097 -0.00060003 -0.00011429 9.0324e+05 2024-05-08 19:41:52,879 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.165634 Performance: 66.788 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:42:02,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 110.63 -17125 12125 -29250 -29250 -0.00036193 -0.00061908 0.00040002 9.0345e+05 2024-05-08 19:42:18,219 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.160124 Performance: 66.788 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:42:25,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 108.99 -17048 11945 -28994 -28994 -0.00047622 -0.00058099 -0.00030478 9.0375e+05 2024-05-08 19:42:41,386 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.164542 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:42:51,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 110.27 -17064 12086 -29150 -29150 -0.00076195 -0.00034288 -0.0004286 9.0393e+05 2024-05-08 19:43:09,216 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.147889 Performance: 66.789 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:43:24,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 109.52 -17053 12004 -29057 -29057 -0.00047622 -0.00068575 -0.00049527 9.0426e+05 2024-05-08 19:43:39,874 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.154681 Performance: 66.785 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:43:47,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 109.19 -17490 11967 -29458 -29458 -0.00045717 -0.0003524 -0.00028573 9.0446e+05 2024-05-08 19:44:02,544 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.161663 Performance: 66.788 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:44:06,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 110.49 -17259 12110 -29368 -29368 -0.00030478 -0.00019049 -0.00014287 9.0474e+05 2024-05-08 19:44:24,788 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.157261 Performance: 66.790 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:44:30,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 110.17 -16959 12075 -29034 -29034 -0.00084767 -0.00051431 -0.00020954 9.0502e+05 2024-05-08 19:44:46,043 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.162540 Performance: 66.794 ns/day 0.359 hours/ns 3.865 steps/s 2024-05-08 19:44:51,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 109.28 -17282 11977 -29259 -29259 -0.00073337 -0.00062861 0.00030478 9.0526e+05 2024-05-08 19:45:07,504 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.155302 Performance: 66.797 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:45:14,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 109.96 -17150 12052 -29203 -29203 -0.00040002 -0.00081909 0.00022858 9.0554e+05 2024-05-08 19:45:29,830 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.157659 Performance: 66.799 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:45:35,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 110.39 -17325 12098 -29423 -29423 -0.00062861 -0.00015239 0.00026668 9.0574e+05 2024-05-08 19:45:51,135 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.147386 Performance: 66.803 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:45:58,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 111.29 -16911 12197 -29108 -29108 -0.00038097 -0.00041907 0.00030478 9.0605e+05 2024-05-08 19:46:13,383 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.153634 Performance: 66.805 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:46:21,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 109.51 -17015 12003 -29018 -29018 7.6195e-05 -0.00060956 -0.00011429 9.0631e+05 2024-05-08 19:46:36,651 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.153710 Performance: 66.807 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:46:42,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 109.07 -17343 11955 -29298 -29298 -0.0007048 -0.0011048 -0.00025716 9.0652e+05 2024-05-08 19:46:57,702 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.157149 Performance: 66.811 ns/day 0.359 hours/ns 3.866 steps/s 2024-05-08 19:47:04,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 110.14 -17128 12072 -29200 -29200 -0.00059051 -0.00087624 -0.00020001 9.0677e+05 2024-05-08 19:47:19,950 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.148217 Performance: 66.813 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:47:25,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 108.19 -17384 11858 -29242 -29242 -0.00041907 -0.00041907 -0.00022858 9.0701e+05 2024-05-08 19:47:41,501 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.150357 Performance: 66.817 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:47:48,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 111.5 -16734 12221 -28955 -28955 -5.7146e-05 -0.0007429 -0.00028573 9.0728e+05 2024-05-08 19:48:04,347 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.154838 Performance: 66.819 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:48:10,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 109.63 -17044 12016 -29060 -29060 -0.00053336 -0.00028573 -0.00032383 9.0753e+05 2024-05-08 19:48:25,033 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.149770 Performance: 66.823 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:48:29,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 111.62 -16688 12234 -28922 -28922 -0.00083814 -0.00055241 0.00015239 9.0781e+05 2024-05-08 19:48:46,616 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.154855 Performance: 66.826 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:48:52,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 111.03 -16966 12169 -29134 -29134 -0.00053336 -0.00055717 -0.00011429 9.0805e+05 2024-05-08 19:49:09,277 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.168417 Performance: 66.828 ns/day 0.359 hours/ns 3.867 steps/s 2024-05-08 19:49:15,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 110.85 -16895 12150 -29045 -29045 -0.00072385 -0.00044764 -0.00028573 9.0833e+05 2024-05-08 19:49:29,793 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.153756 Performance: 66.832 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:49:36,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 110.84 -16962 12148 -29111 -29111 -0.00018096 -0.00038097 -0.00049527 9.0861e+05 2024-05-08 19:49:52,008 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.161606 Performance: 66.835 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:49:57,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 108.99 -17180 11945 -29125 -29125 -3.8097e-05 -0.00036193 0.00034288 9.089e+05 2024-05-08 19:50:12,970 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.157361 Performance: 66.838 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:50:20,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 109.22 -17157 11971 -29128 -29128 -0.00075004 -0.00034288 0.00020954 9.0916e+05 2024-05-08 19:50:35,616 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.152307 Performance: 66.840 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:50:39,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 110.2 -17257 12079 -29335 -29335 -0.00034288 -0.00029525 0.00028573 9.094e+05 2024-05-08 19:50:56,449 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.151454 Performance: 66.844 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:51:04,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 110.65 -16811 12127 -28939 -28939 -0.00047622 -0.00058099 0.00034288 9.0971e+05 2024-05-08 19:51:20,662 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.154329 Performance: 66.845 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:51:27,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 109.9 -16970 12046 -29016 -29016 -0.00032383 -0.0006667 0.00041907 9.0991e+05 2024-05-08 19:51:41,746 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.145959 Performance: 66.849 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:51:55,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 110.24 -17087 12082 -29170 -29170 -0.00041907 -0.00058099 -0.00017144 9.1017e+05 2024-05-08 19:52:11,064 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.151904 Performance: 66.846 ns/day 0.359 hours/ns 3.868 steps/s 2024-05-08 19:52:17,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 107.75 -17606 11809 -29415 -29415 -0.00038097 -0.00057146 0.00012382 9.1041e+05 2024-05-08 19:52:33,608 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.159314 Performance: 66.849 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:52:38,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 110.44 -17057 12105 -29161 -29161 0.00025716 -0.00051431 0.00030478 9.107e+05 2024-05-08 19:52:55,829 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.161908 Performance: 66.851 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:53:01,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 108.42 -17197 11883 -29081 -29081 -0.00053336 -0.00040955 -0.00059051 9.1093e+05 2024-05-08 19:53:17,193 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.140854 Performance: 66.854 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:53:28,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 109.7 -17271 12023 -29294 -29294 -0.00053336 -0.00062384 -0.00016191 9.1119e+05 2024-05-08 19:53:42,953 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.165145 Performance: 66.855 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:53:54,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 109.28 -17032 11977 -29009 -29009 -0.00030478 -0.00091434 8.5719e-05 9.1143e+05 2024-05-08 19:54:11,061 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.155905 Performance: 66.853 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:54:17,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 110.84 -17204 12148 -29353 -29353 -0.00068575 -0.00027621 -0.00036193 9.1166e+05 2024-05-08 19:54:33,164 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.158731 Performance: 66.856 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:54:38,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 109.79 -17242 12033 -29274 -29274 -9.5243e-05 -0.00081909 -0.00022858 9.1195e+05 2024-05-08 19:54:54,532 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.166971 Performance: 66.859 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:55:02,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 110.42 -17339 12102 -29441 -29441 -0.00045717 -0.00045717 -0.00020954 9.1218e+05 2024-05-08 19:55:17,835 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.164978 Performance: 66.861 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:55:32,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 110.82 -17440 12146 -29585 -29585 -0.00045717 -0.00091434 -0.00064766 9.1241e+05 2024-05-08 19:55:48,752 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.161388 Performance: 66.857 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:55:55,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 109.36 -16913 11986 -28898 -28898 -0.00062861 -0.00047622 0.00043812 9.1274e+05 2024-05-08 19:56:11,234 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.172278 Performance: 66.859 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:56:17,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 110.97 -17302 12163 -29465 -29465 -0.00045717 -0.00048098 -5.7146e-05 9.1298e+05 2024-05-08 19:56:33,069 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.165759 Performance: 66.862 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:56:39,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 110.85 -16999 12149 -29149 -29149 -3.8097e-05 -0.00072385 3.8097e-05 9.1327e+05 2024-05-08 19:56:55,554 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.166975 Performance: 66.865 ns/day 0.359 hours/ns 3.869 steps/s 2024-05-08 19:57:01,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 110.11 -16936 12069 -29004 -29004 -0.0006667 -0.00084767 0.00045717 9.1352e+05 2024-05-08 19:57:17,217 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.158912 Performance: 66.868 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:57:22,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 109.71 -17261 12024 -29285 -29285 -0.00061908 -0.00072385 -0.00053336 9.1376e+05 2024-05-08 19:57:37,851 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.147022 Performance: 66.872 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:57:44,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 110.02 -17206 12059 -29265 -29265 -0.00068575 -0.00061908 -0.00068575 9.1402e+05 2024-05-08 19:58:00,742 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.143152 Performance: 66.874 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:58:12,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 110.62 -16906 12124 -29030 -29030 -0.0003524 -0.00082862 -0.00047622 9.1432e+05 2024-05-08 19:58:28,155 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.161663 Performance: 66.873 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:58:34,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 110.18 -17173 12076 -29249 -29249 -0.00053336 -0.00056194 0.00054765 9.1456e+05 2024-05-08 19:58:51,059 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.159130 Performance: 66.875 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:58:58,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 109.3 -17005 11979 -28984 -28984 -0.00030478 -0.00034288 -0.00061908 9.1482e+05 2024-05-08 19:59:15,056 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.160807 Performance: 66.876 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:59:23,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 110.23 -16958 12082 -29040 -29040 -0.00052384 -0.00089529 0.00030478 9.1509e+05 2024-05-08 19:59:37,961 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.140899 Performance: 66.878 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 19:59:47,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 110.21 -17223 12079 -29302 -29302 -0.00053336 -0.00089529 -0.00041907 9.1539e+05 2024-05-08 20:00:01,945 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.144190 Performance: 66.879 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 20:00:08,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 111.06 -17037 12172 -29209 -29209 -0.00064766 -0.0011048 -0.00072385 9.1563e+05 2024-05-08 20:00:24,258 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.140955 Performance: 66.882 ns/day 0.359 hours/ns 3.870 steps/s 2024-05-08 20:00:30,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 109.58 -16937 12010 -28948 -28948 -0.00076195 -0.00057146 -0.00030478 9.1593e+05 2024-05-08 20:00:46,754 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.141651 Performance: 66.884 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:00:54,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 108.53 -17147 11895 -29042 -29042 -0.00033811 -0.00040002 7.6195e-05 9.1623e+05 2024-05-08 20:01:11,528 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.159879 Performance: 66.885 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:01:18,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 109.29 -16984 11978 -28962 -28962 -0.0006667 -0.00062861 -0.00042383 9.1649e+05 2024-05-08 20:01:34,425 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.145125 Performance: 66.887 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:01:42,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 111.54 -16777 12225 -29002 -29002 -9.5243e-05 -0.00030478 0.00015239 9.1672e+05 2024-05-08 20:01:58,138 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.138955 Performance: 66.889 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:02:05,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 109.48 -17082 11999 -29081 -29081 -0.00041907 -0.00049527 -4.7622e-05 9.1701e+05 2024-05-08 20:02:20,553 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.135493 Performance: 66.891 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:02:26,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 110.2 -16875 12078 -28953 -28953 -0.00068575 -0.00089529 0.00017144 9.173e+05 2024-05-08 20:02:44,021 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.141271 Performance: 66.893 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:02:52,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 109.53 -17260 12005 -29265 -29265 -0.0007429 -0.00041907 0.00040002 9.175e+05 2024-05-08 20:03:07,806 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.157251 Performance: 66.895 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:03:16,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 110.98 -16871 12163 -29034 -29034 -0.00028573 -0.00053336 -0.00020954 9.1776e+05 2024-05-08 20:03:31,955 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.157325 Performance: 66.896 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:03:37,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 109.42 -17201 11993 -29193 -29193 -0.00073337 -0.00022858 0.00017144 9.1804e+05 2024-05-08 20:03:52,867 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.155042 Performance: 66.899 ns/day 0.359 hours/ns 3.871 steps/s 2024-05-08 20:03:59,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 110.17 -16969 12075 -29044 -29044 3.8097e-05 -0.0003905 -0.00024763 9.1829e+05 2024-05-08 20:04:15,335 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.161915 Performance: 66.902 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:04:22,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 108.64 -17229 11907 -29137 -29137 -0.00064766 -0.00064766 -7.6195e-05 9.1853e+05 2024-05-08 20:04:37,627 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.161222 Performance: 66.904 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:04:44,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 109.09 -16993 11956 -28950 -28950 -0.00045717 -0.00057146 0.00013334 9.1882e+05 2024-05-08 20:04:59,021 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.155613 Performance: 66.907 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:05:04,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 109.5 -17103 12001 -29105 -29105 -0.00045717 -0.00080005 -0.00017144 9.1905e+05 2024-05-08 20:05:20,439 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.167498 Performance: 66.911 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:05:27,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 110.85 -16857 12150 -29007 -29007 -0.0007429 -0.00038097 0.00019049 9.1927e+05 2024-05-08 20:05:42,113 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.158497 Performance: 66.914 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:05:49,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 109.63 -17115 12016 -29130 -29130 -0.00045717 -0.000781 -0.00015239 9.1955e+05 2024-05-08 20:06:04,039 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.146451 Performance: 66.916 ns/day 0.359 hours/ns 3.872 steps/s 2024-05-08 20:06:10,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 109.49 -17136 12001 -29136 -29136 -0.00026668 -0.00040002 0.00053336 9.1981e+05 2024-05-08 20:06:25,575 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.175056 Performance: 66.919 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:06:33,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 108.67 -17170 11910 -29079 -29079 -0.00064766 -0.00068575 0.00045717 9.2008e+05 2024-05-08 20:06:47,542 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.152768 Performance: 66.922 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:06:53,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 111.92 -17081 12267 -29348 -29348 -0.00060956 -0.0006667 -0.00014287 9.2032e+05 2024-05-08 20:07:09,057 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.137971 Performance: 66.925 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:07:17,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 109.27 -17389 11976 -29365 -29365 -0.00068575 -0.00059051 -3.8097e-05 9.2061e+05 2024-05-08 20:07:33,456 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.141705 Performance: 66.926 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:07:39,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 108.71 -17332 11915 -29247 -29247 -0.00063813 -0.00072385 -0.00015239 9.2084e+05 2024-05-08 20:07:54,975 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.147643 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:08:06,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 110.28 -17046 12087 -29133 -29133 -0.00055241 -0.00053336 0.00017144 9.2111e+05 2024-05-08 20:08:21,979 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.157703 Performance: 66.929 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:08:33,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 110.73 -17132 12136 -29267 -29267 -7.6195e-05 -0.00070956 -0.00030478 9.2137e+05 2024-05-08 20:08:48,536 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.153109 Performance: 66.928 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:08:52,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 111.52 -17042 12222 -29264 -29264 -0.00049527 -0.0011239 0.00034288 9.2157e+05 2024-05-08 20:09:10,057 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.155285 Performance: 66.931 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 20:09:15,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 109.41 -16991 11992 -28983 -28983 -0.00049527 -0.00021906 0.00024763 9.2187e+05 2024-05-08 20:09:30,751 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.155303 Performance: 66.935 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 20:09:36,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 108.34 -17073 11874 -28948 -28948 -0.00038097 -0.00038097 0 9.2217e+05 2024-05-08 20:09:51,458 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.153755 Performance: 66.939 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 20:09:58,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 111.64 -16888 12236 -29124 -29124 -0.00044288 -0.00072385 0.00032859 9.2238e+05 2024-05-08 20:10:14,047 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.154254 Performance: 66.941 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 20:10:19,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 109.94 -17135 12049 -29185 -29185 -0.00043812 -0.00040002 0.00038097 9.2261e+05 2024-05-08 20:10:35,138 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.152614 Performance: 66.944 ns/day 0.359 hours/ns 3.874 steps/s 2024-05-08 20:10:41,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 110.17 -17113 12075 -29188 -29188 -0.00041907 -0.00034288 3.8097e-05 9.2284e+05 2024-05-08 20:10:57,437 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.151120 Performance: 66.947 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 20:11:01,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 110.73 -17148 12136 -29284 -29284 -0.00068575 -0.00076195 0.00076195 9.2305e+05 2024-05-08 20:11:18,925 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.161691 Performance: 66.950 ns/day 0.358 hours/ns 3.874 steps/s 2024-05-08 20:11:24,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 110.31 -17320 12090 -29410 -29410 -0.00060956 -0.00072385 0.00040002 9.2333e+05 2024-05-08 20:11:40,328 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.158653 Performance: 66.953 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:11:45,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 110.62 -17087 12124 -29211 -29211 -0.00026668 -0.00045717 0.00043812 9.236e+05 2024-05-08 20:12:01,903 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.155614 Performance: 66.956 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:12:07,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 110.32 -16982 12091 -29073 -29073 -0.00076195 -0.00048574 0.0003143 9.2388e+05 2024-05-08 20:12:23,263 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.158043 Performance: 66.959 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:12:29,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 110.06 -16897 12063 -28959 -28959 -0.00055241 -0.00053336 -0.0003905 9.2409e+05 2024-05-08 20:12:45,805 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.168855 Performance: 66.962 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:12:53,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 111.46 -16781 12216 -28997 -28997 -0.00059051 -0.00062861 -0.00033335 9.2434e+05 2024-05-08 20:13:09,540 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.166303 Performance: 66.963 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:13:15,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 108.69 -17184 11913 -29097 -29097 -0.00045717 -0.00060956 0.00017144 9.2461e+05 2024-05-08 20:13:30,784 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.158393 Performance: 66.966 ns/day 0.358 hours/ns 3.875 steps/s 2024-05-08 20:13:36,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 110.18 -17221 12076 -29298 -29298 -0.00057146 -0.0007048 -0.00041907 9.249e+05 2024-05-08 20:13:51,808 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.142035 Performance: 66.970 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:13:58,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 111.03 -17118 12169 -29286 -29286 -0.00060956 -0.00072385 -0.00041907 9.2512e+05 2024-05-08 20:14:15,178 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.145662 Performance: 66.972 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:14:21,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 108.14 -17368 11852 -29220 -29220 -0.00041907 -0.00057146 -0.00041907 9.2537e+05 2024-05-08 20:14:37,915 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.156065 Performance: 66.974 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:14:42,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 108.17 -17524 11855 -29379 -29379 -0.0010001 -0.00055241 -0.00019049 9.256e+05 2024-05-08 20:14:59,390 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.155795 Performance: 66.977 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:15:05,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 110.09 -17464 12066 -29529 -29529 -0.00081909 -0.00072385 -0.00019049 9.2585e+05 2024-05-08 20:15:21,055 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.151688 Performance: 66.980 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:15:28,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 110.5 -17289 12111 -29400 -29400 -0.00011429 -0.00051431 -0.00038097 9.2615e+05 2024-05-08 20:15:43,748 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.146495 Performance: 66.982 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:15:49,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 110.73 -16872 12136 -29009 -29009 -0.00076195 -0.00057146 0.00026668 9.2646e+05 2024-05-08 20:16:05,420 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.160507 Performance: 66.985 ns/day 0.358 hours/ns 3.876 steps/s 2024-05-08 20:16:11,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 110.9 -17263 12155 -29419 -29419 -0.00060956 -0.00046669 0.00015239 9.2664e+05 2024-05-08 20:16:27,100 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.152211 Performance: 66.988 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:16:34,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 111.32 -16880 12201 -29081 -29081 -0.00057146 -0.00084767 -0.00026668 9.2687e+05 2024-05-08 20:16:50,562 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.164372 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:16:59,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 109.44 -17231 11995 -29226 -29226 -0.0006048 -0.00040002 0.00032383 9.2709e+05 2024-05-08 20:17:15,605 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.153584 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:17:22,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 110.71 -17248 12134 -29382 -29382 -0.00045717 -0.00040002 0.00045717 9.2732e+05 2024-05-08 20:17:39,334 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.170243 Performance: 66.992 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:17:46,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 109.89 -17118 12044 -29163 -29163 -0.00015239 -0.00028573 -3.8097e-05 9.276e+05 2024-05-08 20:18:02,007 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.158247 Performance: 66.994 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:18:10,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 112.23 -16562 12300 -28862 -28862 -0.00030478 -0.00060956 0.00040002 9.2789e+05 2024-05-08 20:18:25,417 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.151733 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:18:34,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 109.95 -17204 12051 -29254 -29254 -0.00013334 -0.00080957 0.00064289 9.2806e+05 2024-05-08 20:18:50,271 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.156485 Performance: 66.996 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:19:08,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 111.66 -17065 12238 -29303 -29303 -0.0007429 -0.000781 0.00044764 9.2833e+05 2024-05-08 20:19:24,116 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.142986 Performance: 66.990 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:19:31,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 109.05 -17450 11952 -29402 -29402 -0.00024763 -0.00051431 0.00043812 9.2855e+05 2024-05-08 20:19:46,761 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.139360 Performance: 66.993 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:19:53,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 110.92 -17364 12156 -29520 -29520 -0.00087624 -0.00030478 0.00041907 9.2885e+05 2024-05-08 20:20:09,423 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.140846 Performance: 66.995 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:20:15,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 110.51 -17375 12112 -29487 -29487 -0.00024287 -0.00040002 0.00013334 9.291e+05 2024-05-08 20:20:31,688 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.152404 Performance: 66.997 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:20:38,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 110.2 -17255 12079 -29334 -29334 -0.00062861 -0.00051431 -0.00030478 9.2937e+05 2024-05-08 20:20:53,839 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.155619 Performance: 67.000 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:21:01,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 110.25 -17070 12083 -29153 -29153 -0.00049527 -0.00044764 0 9.2965e+05 2024-05-08 20:21:16,796 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.146493 Performance: 67.002 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:21:24,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 110.26 -17106 12084 -29190 -29190 -0.00053336 -0.00042383 0.00011429 9.2995e+05 2024-05-08 20:21:42,391 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.148397 Performance: 67.002 ns/day 0.358 hours/ns 3.877 steps/s 2024-05-08 20:21:48,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 110.35 -16898 12095 -28993 -28993 -0.00045717 -0.00080005 0.00049527 9.3017e+05 2024-05-08 20:22:04,264 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.152880 Performance: 67.005 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:22:14,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 108.4 -17215 11881 -29095 -29095 -0.00061908 -0.00058099 0.00038097 9.3045e+05 2024-05-08 20:22:30,631 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.159588 Performance: 67.005 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:22:36,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 109.34 -17183 11984 -29167 -29167 -0.0007429 -0.00057146 0.00038097 9.3071e+05 2024-05-08 20:22:54,281 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.156810 Performance: 67.006 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:23:00,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 110.31 -16928 12090 -29019 -29019 -0.00020954 -0.00083814 0.00035716 9.3097e+05 2024-05-08 20:23:15,636 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.143525 Performance: 67.009 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:23:22,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 108.72 -17342 11916 -29258 -29258 -0.00045717 -0.00076195 5.7146e-05 9.3123e+05 2024-05-08 20:23:38,507 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.145892 Performance: 67.011 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:23:44,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 111.24 -17071 12192 -29263 -29263 -0.00045717 -0.00076195 -0.00019049 9.3153e+05 2024-05-08 20:24:00,143 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.164005 Performance: 67.014 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:24:08,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 109.62 -17037 12014 -29051 -29051 -0.00034288 -0.00049527 0.00030478 9.3181e+05 2024-05-08 20:24:24,349 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.160416 Performance: 67.015 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:24:30,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 109.33 -17033 11983 -29016 -29016 -0.00059051 -0.00064766 -0.00020954 9.3207e+05 2024-05-08 20:24:45,076 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.145765 Performance: 67.019 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:24:52,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 110.19 -17054 12077 -29130 -29130 -9.5243e-05 -0.00083814 0.00026668 9.3229e+05 2024-05-08 20:25:08,118 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.153137 Performance: 67.021 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:25:19,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 110.1 -16900 12067 -28967 -28967 -0.00043812 -0.00095243 -0.00015239 9.3251e+05 2024-05-08 20:25:37,148 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.150366 Performance: 67.019 ns/day 0.358 hours/ns 3.878 steps/s 2024-05-08 20:25:44,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 110.83 -16863 12148 -29011 -29011 -0.00053336 -0.00059051 0.00020954 9.3277e+05 2024-05-08 20:26:00,132 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.152774 Performance: 67.021 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:26:08,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 110.93 -16865 12158 -29024 -29024 -0.00057146 -0.00080005 -0.00053336 9.3305e+05 2024-05-08 20:26:23,943 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.154122 Performance: 67.022 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:26:31,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 111.39 -16708 12208 -28917 -28917 -0.00059051 -0.00064766 0.00055241 9.3326e+05 2024-05-08 20:26:46,195 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.159569 Performance: 67.025 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:26:58,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 108.82 -17265 11926 -29191 -29191 -0.00059051 -0.00049527 0.00026668 9.3351e+05 2024-05-08 20:27:13,992 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.164269 Performance: 67.023 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:27:21,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 109.33 -16951 11983 -28933 -28933 -0.00026668 -0.00040002 0.00042383 9.3382e+05 2024-05-08 20:27:36,196 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.152868 Performance: 67.026 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:27:43,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 108.9 -17050 11936 -28986 -28986 -0.00030478 -0.00086195 -0.00011429 9.3407e+05 2024-05-08 20:27:59,194 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.155187 Performance: 67.028 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:28:06,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 111.05 -16780 12171 -28950 -28950 -0.00053336 -0.00051431 0.00053336 9.3435e+05 2024-05-08 20:28:22,192 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.156100 Performance: 67.030 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:28:28,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 108.7 -17101 11914 -29015 -29015 -0.00076195 -0.00062861 -0.00030478 9.3456e+05 2024-05-08 20:28:43,729 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.158766 Performance: 67.033 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:28:48,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 109.89 -16915 12044 -28959 -28959 0.00017144 -0.00040002 0.00057146 9.3479e+05 2024-05-08 20:29:04,179 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.152670 Performance: 67.036 ns/day 0.358 hours/ns 3.879 steps/s 2024-05-08 20:29:12,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 110.56 -16749 12118 -28867 -28867 -0.00026668 -0.00057146 0.0003524 9.3508e+05 2024-05-08 20:29:28,017 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.157385 Performance: 67.038 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:29:34,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 111.13 -16878 12180 -29058 -29058 -0.00041907 -0.00045717 -0.00013334 9.3533e+05 2024-05-08 20:29:50,406 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.161356 Performance: 67.040 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:29:55,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 110.3 -16947 12089 -29037 -29037 -0.00041907 -0.00072385 -0.00026668 9.3559e+05 2024-05-08 20:30:11,157 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.154952 Performance: 67.044 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:30:16,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 109.53 -17194 12004 -29198 -29198 -0.00087624 -0.00048574 3.8097e-05 9.3581e+05 2024-05-08 20:30:32,375 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.161807 Performance: 67.047 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:30:38,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 110.44 -16989 12104 -29093 -29093 -0.00049527 -0.00080005 -0.00041907 9.3608e+05 2024-05-08 20:30:54,587 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.160456 Performance: 67.050 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:31:04,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 108.66 -17243 11909 -29152 -29152 -0.00058099 -0.00056194 0.00055241 9.3631e+05 2024-05-08 20:31:20,392 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.154225 Performance: 67.050 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:31:27,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 110.24 -17000 12082 -29082 -29082 -0.0006667 -0.00049527 0.00041907 9.3654e+05 2024-05-08 20:31:41,623 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.143850 Performance: 67.053 ns/day 0.358 hours/ns 3.880 steps/s 2024-05-08 20:31:45,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 110.63 -16817 12125 -28942 -28942 -0.0007048 -0.00023811 0.00040002 9.3681e+05 2024-05-08 20:32:03,313 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.140663 Performance: 67.056 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:32:11,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 110.43 -17062 12103 -29165 -29165 -0.00076195 -0.00076195 -0.00030478 9.3704e+05 2024-05-08 20:32:27,140 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.154631 Performance: 67.057 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:32:33,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 110.66 -17206 12129 -29334 -29334 -0.00049527 -0.00030478 0.00011429 9.3726e+05 2024-05-08 20:32:49,104 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.156458 Performance: 67.060 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:32:54,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 110.88 -16801 12152 -28953 -28953 -0.00048574 -0.00047622 0.00051431 9.3758e+05 2024-05-08 20:33:10,135 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.152708 Performance: 67.063 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:33:20,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 109.81 -16992 12036 -29028 -29028 -0.00034288 -0.0007429 0.00060956 9.3783e+05 2024-05-08 20:33:35,320 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.159003 Performance: 67.064 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:33:40,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 111.58 -16743 12230 -28973 -28973 -0.00045717 -0.00048574 0.00019049 9.3805e+05 2024-05-08 20:33:57,842 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.161961 Performance: 67.066 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:34:10,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 110.16 -17131 12073 -29204 -29204 -0.00056194 -0.00072385 0.00047146 9.383e+05 2024-05-08 20:34:27,012 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.158811 Performance: 67.063 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:34:34,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 111.58 -16804 12229 -29034 -29034 -0.00072385 -0.00045717 0.00022858 9.3857e+05 2024-05-08 20:34:51,053 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.159502 Performance: 67.065 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:34:59,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 109.66 -17288 12018 -29306 -29306 -0.00050003 -0.00038097 0.00042383 9.3884e+05 2024-05-08 20:35:14,414 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.168529 Performance: 67.066 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:35:21,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 111.41 -16922 12210 -29132 -29132 -0.00062861 -0.00038097 0.00015239 9.3909e+05 2024-05-08 20:35:36,756 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.167622 Performance: 67.069 ns/day 0.358 hours/ns 3.881 steps/s 2024-05-08 20:35:42,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 110.4 -17022 12100 -29122 -29122 -0.00024763 -0.0006667 -0.00072385 9.3939e+05 2024-05-08 20:35:57,180 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.154593 Performance: 67.073 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:36:04,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 109.53 -17238 12005 -29243 -29243 -0.00030002 -0.00062861 5.7146e-05 9.3965e+05 2024-05-08 20:36:20,212 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.154553 Performance: 67.074 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:36:24,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 108.35 -17291 11876 -29166 -29166 -0.0007429 -0.00052384 -0.00030478 9.3989e+05 2024-05-08 20:36:41,045 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.159086 Performance: 67.078 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:36:49,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 109.31 -16766 11981 -28747 -28747 -0.00049527 -0.00085719 -0.00036193 9.4017e+05 2024-05-08 20:37:04,804 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.167671 Performance: 67.079 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:37:12,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 111.71 -17016 12243 -29259 -29259 0.00030478 -0.00064766 -0.00041907 9.4039e+05 2024-05-08 20:37:28,209 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.161212 Performance: 67.081 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:37:35,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 109.27 -17073 11976 -29050 -29050 -0.00065718 -0.00030478 0.00013334 9.4073e+05 2024-05-08 20:37:50,729 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.161954 Performance: 67.083 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:37:56,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 110.15 -17226 12073 -29298 -29298 -0.0006667 -0.00053336 0.00038097 9.4097e+05 2024-05-08 20:38:12,581 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.163485 Performance: 67.086 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:38:20,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 108.45 -17186 11887 -29073 -29073 -0.00026668 -0.00072385 0.00026668 9.412e+05 2024-05-08 20:38:35,586 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.155519 Performance: 67.088 ns/day 0.358 hours/ns 3.882 steps/s 2024-05-08 20:38:41,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 110.16 -17115 12074 -29189 -29189 -0.00051431 -0.00034288 0.00053336 9.4146e+05 2024-05-08 20:38:57,892 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.148135 Performance: 67.091 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:39:04,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 111.04 -16604 12170 -28773 -28773 -0.00060956 -0.00062861 0.00057146 9.4174e+05 2024-05-08 20:39:19,953 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.151728 Performance: 67.093 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:39:27,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 110.26 -16967 12084 -29051 -29051 -0.00059051 -0.00037145 0.00049527 9.4197e+05 2024-05-08 20:39:42,348 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.147497 Performance: 67.095 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:39:48,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 107.73 -16980 11807 -28787 -28787 -0.00045717 -0.00045717 -0.00030478 9.4226e+05 2024-05-08 20:40:04,180 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.147627 Performance: 67.098 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:40:11,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 111.58 -16542 12229 -28771 -28771 -0.00038097 -0.00091434 0.00026668 9.4256e+05 2024-05-08 20:40:26,318 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.140407 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:40:35,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 110.21 -17212 12079 -29291 -29291 -0.00083814 -0.00050479 -7.6195e-05 9.4279e+05 2024-05-08 20:40:51,209 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.152262 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:40:58,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 110.33 -16912 12093 -29004 -29004 -0.00028573 -0.00058099 -1.9049e-05 9.4307e+05 2024-05-08 20:41:14,279 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.147705 Performance: 67.103 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:41:24,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 111.16 -17012 12183 -29195 -29195 -0.00043812 -0.00048574 -1.9049e-05 9.4332e+05 2024-05-08 20:41:40,695 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.154768 Performance: 67.103 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:41:47,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 108.49 -17131 11891 -29021 -29021 0 -0.00068575 0.00026668 9.436e+05 2024-05-08 20:42:02,759 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.153340 Performance: 67.105 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:42:09,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 109.57 -16787 12009 -28796 -28796 -0.00045717 -0.00052384 -9.5243e-05 9.4384e+05 2024-05-08 20:42:25,592 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.161764 Performance: 67.108 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:42:31,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 109.78 -16929 12032 -28961 -28961 -0.00038097 -0.00043812 -0.00025716 9.4409e+05 2024-05-08 20:42:46,651 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.156658 Performance: 67.111 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:42:53,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 111.16 -16639 12183 -28822 -28822 -0.00060956 -0.000781 -3.8097e-05 9.4435e+05 2024-05-08 20:43:08,918 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.153062 Performance: 67.113 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:43:15,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 111.34 -16766 12203 -28969 -28969 -0.00055241 -0.00049527 0.00089529 9.4458e+05 2024-05-08 20:43:31,128 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.155069 Performance: 67.116 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:43:38,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 110.11 -17116 12069 -29184 -29184 -0.00028573 -0.00057146 -0.00015239 9.4485e+05 2024-05-08 20:43:53,616 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.157866 Performance: 67.118 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:43:59,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 109.73 -17153 12026 -29179 -29179 -0.0008429 -0.00080005 -0.00045717 9.4511e+05 2024-05-08 20:44:15,079 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.151912 Performance: 67.121 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:44:22,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 109.71 -17045 12024 -29070 -29070 -0.00032383 -0.00045717 -0.00022858 9.4536e+05 2024-05-08 20:44:38,079 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.155520 Performance: 67.123 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:45:19,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 109.67 -16981 12020 -29002 -29002 -0.00081909 -0.00076195 0.00045717 9.4562e+05 2024-05-08 20:45:35,493 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.151308 Performance: 67.101 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:45:42,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 110.7 -16795 12133 -28928 -28928 -0.0003143 -0.00053336 -0.00045717 9.4589e+05 2024-05-08 20:45:57,891 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.153580 Performance: 67.103 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:46:04,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 110 -16860 12056 -28916 -28916 -0.00064766 -0.00064766 0 9.4613e+05 2024-05-08 20:46:19,683 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.149378 Performance: 67.106 ns/day 0.358 hours/ns 3.883 steps/s 2024-05-08 20:46:26,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 109.22 -17123 11970 -29093 -29093 -0.00030478 -0.00038097 -0.00011429 9.4635e+05 2024-05-08 20:46:42,549 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.163610 Performance: 67.108 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:46:48,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 109.34 -17074 11983 -29058 -29058 -0.00034288 -0.00050479 -0.00034288 9.4673e+05 2024-05-08 20:47:05,291 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.142816 Performance: 67.110 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:47:16,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 110.78 -17018 12141 -29159 -29159 -0.00015239 -0.00062384 0.00038097 9.4694e+05 2024-05-08 20:47:32,664 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.162412 Performance: 67.109 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:47:39,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 108.54 -17279 11896 -29175 -29175 -0.00072385 -0.00080957 -0.00053336 9.4724e+05 2024-05-08 20:47:55,075 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.163387 Performance: 67.111 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:48:04,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 109.79 -17018 12033 -29051 -29051 -0.0007429 -0.00068575 1.9049e-05 9.4746e+05 2024-05-08 20:48:19,601 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.153905 Performance: 67.112 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:48:26,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 109.4 -16989 11990 -28979 -28979 -0.00065718 -0.00062384 0.00010477 9.4773e+05 2024-05-08 20:48:43,540 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.156617 Performance: 67.113 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:48:51,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 111.62 -16879 12234 -29113 -29113 -0.00084767 -0.00068575 3.8097e-05 9.4795e+05 2024-05-08 20:49:07,762 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.149500 Performance: 67.114 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:49:13,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 111.54 -17125 12225 -29350 -29350 -0.00068575 -0.00028573 -0.00045717 9.4818e+05 2024-05-08 20:49:33,763 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.156177 Performance: 67.114 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:49:40,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 110.32 -16925 12091 -29016 -29016 -0.00022858 -0.00041907 -0.00028573 9.485e+05 2024-05-08 20:49:57,181 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.149152 Performance: 67.116 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:50:04,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 111.66 -16992 12239 -29231 -29231 -0.00076195 -0.00060956 -0.00045717 9.4881e+05 2024-05-08 20:50:20,254 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.144318 Performance: 67.118 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:50:25,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 110.59 -17054 12120 -29174 -29174 -0.00045241 -0.00076195 -0.00030478 9.4908e+05 2024-05-08 20:50:43,309 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.156040 Performance: 67.120 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:50:50,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 110.14 -17051 12072 -29122 -29122 -0.00038097 -0.00097148 0.00015239 9.4934e+05 2024-05-08 20:51:05,686 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.146580 Performance: 67.122 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:51:12,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 109.43 -17144 11994 -29138 -29138 -0.00068575 -0.00021906 0.00034288 9.4962e+05 2024-05-08 20:51:29,605 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.159363 Performance: 67.123 ns/day 0.358 hours/ns 3.884 steps/s 2024-05-08 20:51:37,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 109.39 -17641 11989 -29631 -29631 -0.00060003 -0.00089529 -0.00019049 9.4979e+05 2024-05-08 20:51:54,051 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.150573 Performance: 67.124 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 20:52:00,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 109.46 -17295 11997 -29292 -29292 -0.00036193 -0.00083814 0.00015239 9.5008e+05 2024-05-08 20:52:16,988 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.157225 Performance: 67.126 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 20:52:23,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 111.17 -16847 12184 -29031 -29031 -0.00062861 -0.00030478 0.00045717 9.5036e+05 2024-05-08 20:52:39,849 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.162202 Performance: 67.128 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 20:52:47,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 108.92 -17100 11937 -29037 -29037 -0.00045717 -0.00058099 0.00041907 9.5064e+05 2024-05-08 20:53:03,311 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.170267 Performance: 67.130 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 20:53:08,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 109.01 -17221 11948 -29169 -29169 -0.00026668 -0.00015239 1.9049e-05 9.5088e+05 2024-05-08 20:53:24,715 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.164926 Performance: 67.133 ns/day 0.358 hours/ns 3.885 steps/s 2024-05-08 20:53:29,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 110.35 -17046 12095 -29141 -29141 -0.00045717 -0.00056194 -4.7622e-05 9.5113e+05 2024-05-08 20:53:46,404 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.164069 Performance: 67.136 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 20:53:54,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 110.74 -17130 12137 -29268 -29268 -0.00026668 -0.00064766 0.00032383 9.5137e+05 2024-05-08 20:54:11,138 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.139128 Performance: 67.136 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 20:54:18,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 111.2 -16762 12188 -28950 -28950 -0.00062861 -0.0007429 -0.00034288 9.5164e+05 2024-05-08 20:54:33,953 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.141073 Performance: 67.138 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 20:54:40,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 110.45 -17070 12106 -29176 -29176 -0.00036193 -0.00049527 0.00034288 9.5189e+05 2024-05-08 20:54:58,042 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.159052 Performance: 67.140 ns/day 0.357 hours/ns 3.885 steps/s 2024-05-08 20:55:04,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 110.42 -16944 12102 -29047 -29047 -0.00036193 -0.00053336 -0.00013334 9.5214e+05 2024-05-08 20:55:19,605 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.159210 Performance: 67.142 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:55:27,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 110.98 -17133 12164 -29297 -29297 -0.00038097 -0.00049527 -0.00013334 9.5235e+05 2024-05-08 20:55:43,004 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.141623 Performance: 67.144 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:55:51,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 112.2 -16930 12298 -29228 -29228 0.00015239 -0.00041907 -0.00036193 9.5257e+05 2024-05-08 20:56:07,129 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.158552 Performance: 67.145 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:56:14,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 110.66 -16969 12129 -29098 -29098 -0.00081909 -7.6195e-05 -0.00040955 9.5287e+05 2024-05-08 20:56:30,529 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.150831 Performance: 67.147 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:56:38,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 109.68 -16921 12021 -28942 -28942 -0.0003524 -0.00064766 -0.00038097 9.5315e+05 2024-05-08 20:56:54,149 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.148246 Performance: 67.148 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:57:00,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 110.9 -16975 12155 -29130 -29130 -0.00049527 -0.00087624 -0.00038097 9.5335e+05 2024-05-08 20:57:16,538 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.149743 Performance: 67.151 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:57:23,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 109.48 -17225 11999 -29225 -29225 -0.00016191 -0.00038097 -0.00030478 9.5363e+05 2024-05-08 20:57:41,282 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.155205 Performance: 67.151 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:57:49,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 110.41 -17153 12101 -29254 -29254 -0.00049527 -0.00026668 -3.8097e-05 9.5387e+05 2024-05-08 20:58:05,759 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.164428 Performance: 67.152 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:58:14,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 110.68 -16913 12131 -29044 -29044 -0.00068575 -0.00049527 -0.00032383 9.541e+05 2024-05-08 20:58:29,343 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.142582 Performance: 67.154 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:58:35,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 110.05 -17092 12062 -29154 -29154 -0.00022858 -0.00072385 -0.00049527 9.543e+05 2024-05-08 20:58:50,559 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.147218 Performance: 67.157 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:59:05,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 108.82 -17333 11926 -29259 -29259 -0.00064766 -0.00060956 0.00028573 9.5452e+05 2024-05-08 20:59:21,636 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.150219 Performance: 67.153 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:59:32,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 111.17 -16970 12185 -29155 -29155 -0.00072385 -0.00061432 -0.00055241 9.5476e+05 2024-05-08 20:59:47,993 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.137565 Performance: 67.153 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 20:59:55,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 109.46 -17373 11997 -29371 -29371 -0.00036193 -0.00076195 -0.00047622 9.5496e+05 2024-05-08 21:00:12,471 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.141028 Performance: 67.154 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:00:18,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 112.21 -16800 12298 -29098 -29098 -0.00079052 -0.00060003 0.00038097 9.5528e+05 2024-05-08 21:00:34,875 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.146078 Performance: 67.156 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:00:48,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 110.12 -16970 12070 -29039 -29039 -0.0004286 -0.00072385 -0.00011429 9.5554e+05 2024-05-08 21:01:04,453 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.144571 Performance: 67.153 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:01:12,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 109.23 -17368 11971 -29339 -29339 -0.00048574 -0.00071433 -0.00011429 9.5578e+05 2024-05-08 21:01:29,612 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.151943 Performance: 67.154 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:01:35,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 110.58 -17050 12120 -29170 -29170 -0.00043812 -0.00030478 0.00030478 9.5608e+05 2024-05-08 21:01:51,430 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.145958 Performance: 67.156 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:01:58,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 110.69 -16804 12132 -28936 -28936 -0.00025716 -0.00045717 9.5243e-05 9.5636e+05 2024-05-08 21:02:14,364 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.140366 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:02:19,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 109.61 -17080 12013 -29093 -29093 -0.00011429 -0.00059051 -0.00022858 9.5657e+05 2024-05-08 21:02:36,217 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.145666 Performance: 67.161 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:02:42,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 109.9 -16878 12046 -28924 -28924 -0.00068575 -0.00076195 -0.00030478 9.5689e+05 2024-05-08 21:02:59,031 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.155456 Performance: 67.163 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:03:05,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 110.02 -17084 12058 -29142 -29142 -0.00060003 -0.00089529 -0.00059051 9.5707e+05 2024-05-08 21:03:21,842 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.146515 Performance: 67.165 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:03:28,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 110.55 -16794 12117 -28911 -28911 -0.00045717 -0.00060956 0.00045717 9.5732e+05 2024-05-08 21:03:43,992 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.141971 Performance: 67.168 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:03:56,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 109.83 -16940 12038 -28978 -28978 -0.00051431 -0.00049527 -0.00051431 9.576e+05 2024-05-08 21:04:12,200 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.134267 Performance: 67.166 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:04:29,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 108.78 -17312 11923 -29235 -29235 -0.00057146 -0.00083814 -0.00049527 9.5786e+05 2024-05-08 21:04:49,049 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.154156 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:04:59,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 110.91 -16736 12156 -28892 -28892 -0.00026668 -0.00047622 -0.00051431 9.5814e+05 2024-05-08 21:05:14,711 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.154510 Performance: 67.158 ns/day 0.357 hours/ns 3.886 steps/s 2024-05-08 21:05:21,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 110.82 -16906 12146 -29052 -29052 -0.00060956 -0.00022858 -0.00041907 9.5839e+05 2024-05-08 21:05:36,540 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.147667 Performance: 67.161 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:05:41,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 109.74 -17184 12027 -29212 -29212 -0.00028573 -0.00076195 -0.0003524 9.5865e+05 2024-05-08 21:05:59,029 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.159789 Performance: 67.163 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:06:05,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 111.48 -17153 12218 -29371 -29371 -0.0006667 -0.00045717 -0.00015239 9.5886e+05 2024-05-08 21:06:21,417 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.156017 Performance: 67.165 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:06:26,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 110.55 -17348 12116 -29464 -29464 -0.00027621 -0.00040955 0.00013334 9.5916e+05 2024-05-08 21:06:43,698 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.154117 Performance: 67.168 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:06:49,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 110.05 -17064 12062 -29126 -29126 -0.00085719 -0.00047622 -0.00055241 9.5946e+05 2024-05-08 21:07:05,838 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.166375 Performance: 67.170 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:07:11,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 109.22 -17328 11970 -29299 -29299 -0.00055241 -0.00022858 7.6195e-05 9.597e+05 2024-05-08 21:07:27,048 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.163681 Performance: 67.174 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:07:33,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 110.01 -16820 12057 -28877 -28877 -0.00030478 -0.00055241 -0.00015239 9.5999e+05 2024-05-08 21:07:49,890 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.151621 Performance: 67.176 ns/day 0.357 hours/ns 3.887 steps/s 2024-05-08 21:07:57,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 108.15 -17268 11854 -29122 -29122 -0.00064766 -0.00038097 0.00028573 9.6022e+05 2024-05-08 21:08:12,840 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.162789 Performance: 67.177 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:08:19,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 110.79 -16910 12143 -29053 -29053 -0.00026668 -0.00068575 -6.667e-05 9.6045e+05 2024-05-08 21:08:35,079 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.162981 Performance: 67.180 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:08:42,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 110.38 -16997 12097 -29094 -29094 -0.00073337 -0.000781 -0.00034288 9.6068e+05 2024-05-08 21:08:57,299 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.147904 Performance: 67.182 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:09:06,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 110.27 -16872 12086 -28958 -28958 -0.00068575 -0.00080957 -0.00057146 9.61e+05 2024-05-08 21:09:21,401 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.148026 Performance: 67.183 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:09:27,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 109.71 -16947 12024 -28971 -28971 -0.00043812 -0.00043812 0.00015239 9.6118e+05 2024-05-08 21:09:43,108 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.147590 Performance: 67.186 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:09:51,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 110.52 -16889 12114 -29003 -29003 -0.00044288 -0.00045717 -0.00026668 9.6145e+05 2024-05-08 21:10:07,068 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.152829 Performance: 67.187 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:10:13,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 110.91 -16969 12156 -29125 -29125 -0.00057146 -0.0004286 -0.00030478 9.6169e+05 2024-05-08 21:10:28,362 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.151665 Performance: 67.190 ns/day 0.357 hours/ns 3.888 steps/s 2024-05-08 21:10:34,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 109.36 -17317 11986 -29303 -29303 -0.00052384 -0.00053336 -0.00019525 9.6194e+05 2024-05-08 21:10:49,948 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.148050 Performance: 67.193 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:10:58,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 109.01 -17094 11947 -29041 -29041 -0.00015239 -0.00026668 -7.6195e-05 9.6222e+05 2024-05-08 21:11:13,875 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.151007 Performance: 67.195 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:11:21,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 111.2 -17076 12188 -29264 -29264 -7.6195e-05 -0.00030478 -0.00060003 9.6248e+05 2024-05-08 21:11:38,901 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.158486 Performance: 67.195 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:11:44,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 109.99 -17099 12055 -29154 -29154 -0.00076195 -0.00038097 -0.00064766 9.6274e+05 2024-05-08 21:11:59,884 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.152838 Performance: 67.198 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:12:06,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 109.39 -17043 11990 -29033 -29033 -0.00041431 -0.0005286 -0.00030478 9.6296e+05 2024-05-08 21:12:22,054 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.157961 Performance: 67.201 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:12:30,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 110.3 -17057 12089 -29146 -29146 -0.00056194 -0.00090481 -0.00045717 9.6322e+05 2024-05-08 21:12:45,679 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.156211 Performance: 67.202 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:12:55,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 111.28 -16967 12197 -29164 -29164 -0.00015239 -0.00060956 -0.00047622 9.6344e+05 2024-05-08 21:13:10,567 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.140776 Performance: 67.203 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:13:17,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 108 -17256 11837 -29093 -29093 -0.00026668 -0.00027621 -0.00024763 9.637e+05 2024-05-08 21:13:34,924 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.144879 Performance: 67.204 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:13:41,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 111.64 -17132 12236 -29368 -29368 -0.00047622 -0.00047622 -0.00025716 9.6394e+05 2024-05-08 21:13:57,119 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.149851 Performance: 67.206 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:14:02,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 109.73 -17054 12027 -29081 -29081 -0.00045717 -0.00034288 0.00016191 9.642e+05 2024-05-08 21:14:18,476 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.147478 Performance: 67.209 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:14:25,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 109.49 -17293 12000 -29294 -29294 -0.00030954 -0.00057146 -0.00055241 9.6449e+05 2024-05-08 21:14:44,422 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.152614 Performance: 67.209 ns/day 0.357 hours/ns 3.889 steps/s 2024-05-08 21:14:51,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 110.47 -17107 12108 -29215 -29215 -5.7146e-05 -0.00081909 -0.0007048 9.6476e+05 2024-05-08 21:15:06,695 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.164608 Performance: 67.211 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:15:13,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 108.62 -17365 11905 -29270 -29270 -0.0006667 -0.00055241 -0.00040002 9.6501e+05 2024-05-08 21:15:29,710 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.154538 Performance: 67.213 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:15:35,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 108.45 -17344 11886 -29230 -29230 -0.00040002 -0.00055241 -0.00055241 9.6526e+05 2024-05-08 21:15:51,346 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.158707 Performance: 67.216 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:15:57,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 110.11 -17202 12068 -29270 -29270 -0.00032383 -0.00059051 -0.00063813 9.655e+05 2024-05-08 21:16:13,158 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.156599 Performance: 67.219 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:16:20,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 111.07 -16926 12173 -29099 -29099 -0.00064766 -0.00022858 0.00026668 9.6576e+05 2024-05-08 21:16:35,774 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.154135 Performance: 67.221 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:16:43,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 109.67 -17302 12020 -29322 -29322 -0.00064766 -0.00083814 -5.7146e-05 9.66e+05 2024-05-08 21:16:59,418 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.159801 Performance: 67.222 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:17:05,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 110.88 -17074 12153 -29226 -29226 -0.00022858 -0.00041907 -0.00064766 9.6625e+05 2024-05-08 21:17:20,407 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.150366 Performance: 67.226 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:17:27,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 110.3 -17221 12089 -29310 -29310 -0.00054289 -0.00056194 -0.00032383 9.6646e+05 2024-05-08 21:17:43,489 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.147026 Performance: 67.227 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:17:51,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 109.38 -17179 11988 -29168 -29168 -0.00041907 -0.0007429 3.8097e-05 9.6675e+05 2024-05-08 21:18:08,789 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.152116 Performance: 67.228 ns/day 0.357 hours/ns 3.890 steps/s 2024-05-08 21:18:15,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 110.56 -16924 12117 -29041 -29041 -0.00057146 -0.00091434 -0.00062861 9.6708e+05 2024-05-08 21:18:30,634 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.156573 Performance: 67.230 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:18:35,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 111.2 -17031 12187 -29218 -29218 -0.00047622 -0.00068575 0.00028573 9.6731e+05 2024-05-08 21:18:51,515 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.153950 Performance: 67.234 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:18:58,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 112.52 -16870 12332 -29202 -29202 -0.00045717 -0.0007429 -0.00030478 9.6753e+05 2024-05-08 21:19:14,185 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.163147 Performance: 67.236 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:19:20,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 109.95 -17015 12051 -29066 -29066 -0.00041907 -0.00055241 -0.00060003 9.6778e+05 2024-05-08 21:19:36,359 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.156383 Performance: 67.238 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:19:43,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 110.87 -16831 12152 -28983 -28983 -0.00028573 -0.00060956 -0.00026668 9.6808e+05 2024-05-08 21:19:58,497 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.168194 Performance: 67.241 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:20:04,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 111.44 -16874 12214 -29088 -29088 -0.00043812 -0.00053336 -0.00036193 9.6833e+05 2024-05-08 21:20:21,517 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.169221 Performance: 67.243 ns/day 0.357 hours/ns 3.891 steps/s 2024-05-08 21:20:26,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 109.75 -17263 12029 -29292 -29292 -0.00041907 -0.00076195 -0.00030478 9.6856e+05 2024-05-08 21:20:42,789 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.176927 Performance: 67.246 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:20:49,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 110.2 -16971 12078 -29049 -29049 -0.00045717 -0.00071433 -7.6195e-05 9.6882e+05 2024-05-08 21:21:05,759 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.157301 Performance: 67.248 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:21:12,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 108.64 -17216 11908 -29124 -29124 -0.00026668 -0.00057146 -0.00020001 9.6907e+05 2024-05-08 21:21:29,509 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.159600 Performance: 67.249 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:21:37,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 109.91 -16932 12047 -28979 -28979 -0.00038097 -0.00022858 -0.00051431 9.6931e+05 2024-05-08 21:21:53,562 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.156570 Performance: 67.250 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:21:59,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 111.2 -16801 12187 -28989 -28989 -0.00057146 -0.00016191 -0.00076195 9.6956e+05 2024-05-08 21:22:15,365 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.167866 Performance: 67.253 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:22:20,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 108.9 -17188 11935 -29124 -29124 -0.00068575 -0.00028573 -0.00061908 9.698e+05 2024-05-08 21:22:37,187 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.155598 Performance: 67.255 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:22:43,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 109.42 -17121 11993 -29114 -29114 -0.00047622 -0.00068575 -0.00014287 9.7006e+05 2024-05-08 21:22:59,671 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.158614 Performance: 67.258 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:23:05,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 111.3 -16895 12199 -29094 -29094 -0.00077147 -0.00053336 -0.00080005 9.7037e+05 2024-05-08 21:23:21,265 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.160385 Performance: 67.260 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 21:23:26,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 110.7 -16718 12133 -28851 -28851 -0.0004286 -0.00072385 -0.00050479 9.7071e+05 2024-05-08 21:23:41,551 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.169180 Performance: 67.264 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:23:49,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 110.35 -16936 12094 -29030 -29030 -0.00020001 -0.00085243 -0.00072385 9.7096e+05 2024-05-08 21:24:05,334 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.167064 Performance: 67.265 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:24:10,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 110.42 -17089 12102 -29191 -29191 -0.00076195 -0.00051431 -0.00030478 9.7122e+05 2024-05-08 21:24:26,539 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.176339 Performance: 67.269 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:24:32,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 110.22 -17094 12080 -29174 -29174 -0.00041907 -0.00036193 -3.8097e-05 9.7146e+05 2024-05-08 21:24:47,604 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.161744 Performance: 67.272 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:24:52,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 111.49 -17080 12219 -29299 -29299 -0.00054289 -0.00057146 -0.00047622 9.7176e+05 2024-05-08 21:25:09,515 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.164136 Performance: 67.274 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:25:15,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 109.54 -17183 12006 -29189 -29189 -0.00072385 -0.00049527 -0.00040002 9.72e+05 2024-05-08 21:25:32,072 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.161544 Performance: 67.276 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:25:38,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 110.27 -17149 12086 -29234 -29234 -0.00038097 -0.00064766 -0.00051431 9.7226e+05 2024-05-08 21:25:53,262 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.156773 Performance: 67.280 ns/day 0.357 hours/ns 3.893 steps/s 2024-05-08 21:25:58,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 110.03 -17424 12059 -29483 -29483 -0.00024763 -0.00022858 -0.00041907 9.7247e+05 2024-05-08 21:26:14,307 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.162622 Performance: 67.283 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:26:20,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 109.62 -17210 12015 -29225 -29225 -0.00034288 -0.00057146 0.00026668 9.7274e+05 2024-05-08 21:26:34,981 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.138349 Performance: 67.286 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:26:46,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 111.06 -16843 12172 -29015 -29015 -0.00076195 -0.00068575 -0.00033335 9.7306e+05 2024-05-08 21:27:00,581 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.145878 Performance: 67.286 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:27:07,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 111.34 -16752 12203 -28956 -28956 -0.00068575 -0.0004286 -0.00036193 9.7328e+05 2024-05-08 21:27:23,603 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.152573 Performance: 67.288 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:27:29,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 109.29 -17043 11979 -29021 -29021 -0.00056194 -0.00045717 -0.00033335 9.7349e+05 2024-05-08 21:27:45,370 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.154714 Performance: 67.291 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:27:51,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 109.67 -17102 12020 -29122 -29122 -0.00052384 -0.00049527 -0.00063813 9.7374e+05 2024-05-08 21:28:09,081 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.164784 Performance: 67.292 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:28:15,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 109.92 -16969 12047 -29016 -29016 -0.00033335 -0.00055241 -0.00068575 9.7403e+05 2024-05-08 21:28:31,774 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.158108 Performance: 67.294 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:28:50,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 109.29 -17049 11978 -29027 -29027 -0.00060956 -0.00057146 -0.00072385 9.7428e+05 2024-05-08 21:29:06,413 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.154447 Performance: 67.288 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:29:13,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 109.18 -17057 11967 -29024 -29024 -0.00024763 -0.00060956 -0.00015239 9.7455e+05 2024-05-08 21:29:29,686 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.163811 Performance: 67.290 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:29:36,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 110.73 -16939 12136 -29075 -29075 -0.0007048 -0.0006667 -0.00032383 9.7482e+05 2024-05-08 21:29:51,943 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.155187 Performance: 67.292 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:30:00,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 110.2 -16976 12078 -29053 -29053 -0.0007429 -0.00080005 -0.00049527 9.7507e+05 2024-05-08 21:30:16,846 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.166108 Performance: 67.293 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:30:24,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 111.63 -16780 12235 -29015 -29015 -0.00059527 -0.00051431 -0.00047622 9.7535e+05 2024-05-08 21:30:40,364 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.154180 Performance: 67.294 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:30:51,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 111.66 -16942 12238 -29180 -29180 -0.00038097 -0.00087624 0.00017144 9.7558e+05 2024-05-08 21:31:07,772 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.155194 Performance: 67.293 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:31:14,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 111.35 -16966 12205 -29171 -29171 -0.00011429 -0.00049527 -0.00041907 9.7582e+05 2024-05-08 21:31:28,777 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.157725 Performance: 67.296 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:31:36,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 109.8 -16948 12034 -28982 -28982 -0.00022858 -0.00059051 -0.00047622 9.7608e+05 2024-05-08 21:31:52,024 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.168193 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:31:58,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 108.36 -17224 11877 -29101 -29101 -0.00072385 -0.00067623 -0.00054289 9.7639e+05 2024-05-08 21:32:13,419 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.160267 Performance: 67.301 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:32:18,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 109.18 -17004 11967 -28971 -28971 -0.00057146 -0.00059051 0.00043812 9.7664e+05 2024-05-08 21:32:34,193 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.167452 Performance: 67.304 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:32:40,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 109.12 -17134 11959 -29093 -29093 -0.00086672 -0.00053336 -0.00028573 9.7686e+05 2024-05-08 21:32:58,279 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.158703 Performance: 67.305 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:33:24,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 109.67 -17069 12020 -29089 -29089 -0.00076195 -0.00057146 -0.00013334 9.7716e+05 2024-05-08 21:33:39,681 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.154593 Performance: 67.294 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:33:48,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 109.79 -16973 12034 -29007 -29007 -0.00052384 -0.00060003 -0.00015239 9.774e+05 2024-05-08 21:34:03,634 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.144494 Performance: 67.296 ns/day 0.357 hours/ns 3.894 steps/s 2024-05-08 21:34:11,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 109.72 -17434 12026 -29460 -29460 -0.00057146 -0.00043812 -0.00043812 9.776e+05 2024-05-08 21:34:25,768 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.151343 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:34:36,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 109.77 -17233 12031 -29264 -29264 -0.00030478 -0.00095243 -0.00040955 9.7789e+05 2024-05-08 21:34:51,453 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.152494 Performance: 67.298 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:34:57,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 110.23 -17285 12082 -29366 -29366 -0.00045717 -0.00083814 -0.00036193 9.7813e+05 2024-05-08 21:35:13,337 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.149509 Performance: 67.301 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:35:19,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 111.87 -16732 12261 -28993 -28993 -0.00087624 -0.00053336 -0.00036193 9.7842e+05 2024-05-08 21:35:34,842 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.154938 Performance: 67.303 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:35:39,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 110.09 -17155 12066 -29222 -29222 -0.00041907 -0.00097148 -0.00038097 9.7863e+05 2024-05-08 21:35:55,232 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.138934 Performance: 67.307 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:36:01,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 111.21 -16786 12188 -28974 -28974 -0.00086195 -0.0010286 -0.00040002 9.7893e+05 2024-05-08 21:36:17,068 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.150411 Performance: 67.310 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:36:23,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 109.76 -16938 12030 -28969 -28969 -0.00028097 -0.00049527 -0.00062861 9.792e+05 2024-05-08 21:36:38,801 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.139488 Performance: 67.312 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:36:45,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 111.14 -16765 12181 -28946 -28946 -0.00073099 -0.00061908 -0.00040002 9.795e+05 2024-05-08 21:37:01,891 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.142705 Performance: 67.314 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:37:13,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 110.85 -16890 12149 -29039 -29039 -0.00055241 -0.00049527 -0.00045717 9.7974e+05 2024-05-08 21:37:28,922 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.152098 Performance: 67.313 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:37:39,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 111.58 -16808 12230 -29038 -29038 -0.00068575 -0.0007048 0.00024763 9.8e+05 2024-05-08 21:37:55,494 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.158349 Performance: 67.313 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:38:01,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 109.36 -17160 11987 -29146 -29146 -0.00053336 -0.00083814 -0.00024763 9.8023e+05 2024-05-08 21:38:21,100 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.152158 Performance: 67.313 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:38:25,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 110.09 -17401 12066 -29467 -29467 -0.00032383 -0.00058099 -0.00030478 9.8046e+05 2024-05-08 21:38:43,097 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.149898 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:38:49,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 110.75 -16832 12138 -28970 -28970 -0.0003143 -0.00068575 -0.00027621 9.8074e+05 2024-05-08 21:39:04,307 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.160890 Performance: 67.318 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:39:19,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 109.35 -16746 11985 -28730 -28730 -0.00051431 -0.00045717 -0.00053336 9.8106e+05 2024-05-08 21:39:33,548 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.147270 Performance: 67.316 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:39:39,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 111.1 -17336 12177 -29513 -29513 -0.00062861 -0.000781 -0.00072385 9.8127e+05 2024-05-08 21:39:54,817 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.130250 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:40:09,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 108.28 -17102 11867 -28969 -28969 -0.00036193 0.0004286 -0.00030478 9.8155e+05 2024-05-08 21:40:28,118 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.162333 Performance: 67.314 ns/day 0.357 hours/ns 3.895 steps/s 2024-05-08 21:40:35,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 110.23 -17274 12081 -29355 -29355 -0.00038097 -0.00089529 -0.00055241 9.8178e+05 2024-05-08 21:40:51,648 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.150591 Performance: 67.315 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:40:58,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 109.66 -17136 12018 -29155 -29155 -0.00049527 -0.00049527 -0.00045717 9.8208e+05 2024-05-08 21:41:14,209 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.149446 Performance: 67.317 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:41:21,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 110.93 -16802 12158 -28961 -28961 -0.00071433 -0.00049527 0.0003905 9.8233e+05 2024-05-08 21:41:37,025 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.154046 Performance: 67.319 ns/day 0.357 hours/ns 3.896 steps/s 2024-05-08 21:41:43,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 109.94 -17061 12049 -29110 -29110 -0.00062861 -0.00055241 -0.00043812 9.8255e+05 2024-05-08 21:41:58,927 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.155852 Performance: 67.322 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:42:05,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 109.98 -17064 12054 -29118 -29118 -0.00045717 -0.00063813 7.6195e-05 9.8283e+05 2024-05-08 21:42:20,746 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.144640 Performance: 67.324 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:42:27,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 109.65 -17345 12017 -29363 -29363 -0.00040002 -0.00041907 0.00032383 9.8306e+05 2024-05-08 21:42:42,969 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.151587 Performance: 67.327 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:42:49,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 110.56 -17155 12118 -29273 -29273 -0.000781 -0.00099053 -0.00057146 9.8334e+05 2024-05-08 21:43:04,420 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.147589 Performance: 67.329 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:43:14,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 109.85 -17103 12040 -29143 -29143 -0.00080005 -0.00057146 0.00012382 9.836e+05 2024-05-08 21:43:29,912 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.150382 Performance: 67.330 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:43:38,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 110.78 -16980 12142 -29122 -29122 -0.00047622 -0.00030478 0.00064766 9.8383e+05 2024-05-08 21:43:54,117 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.155549 Performance: 67.331 ns/day 0.356 hours/ns 3.896 steps/s 2024-05-08 21:44:00,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 108.9 -16977 11936 -28913 -28913 -0.00068575 -0.00068575 -0.00026668 9.8409e+05 2024-05-08 21:44:15,789 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.163712 Performance: 67.333 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:44:22,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 110.99 -17125 12164 -29290 -29290 -0.00038097 -0.0004286 0.00029525 9.8433e+05 2024-05-08 21:44:37,393 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.151665 Performance: 67.336 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:44:45,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 110.72 -16982 12135 -29117 -29117 -0.00062861 -0.00055241 -0.00019049 9.8463e+05 2024-05-08 21:45:00,728 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.151083 Performance: 67.338 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:45:04,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 109.89 -17036 12044 -29080 -29080 -0.00046669 -0.00045717 -0.00022858 9.8492e+05 2024-05-08 21:45:22,260 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.176731 Performance: 67.340 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:45:30,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 111.36 -17018 12205 -29223 -29223 -0.00032383 -0.0011048 -9.5243e-05 9.8514e+05 2024-05-08 21:45:46,295 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.169350 Performance: 67.342 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:45:51,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 110.24 -16947 12083 -29029 -29029 -0.00036193 -0.00049527 -0.00049527 9.8545e+05 2024-05-08 21:46:08,996 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.165859 Performance: 67.344 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:46:14,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 110.07 -17270 12064 -29334 -29334 -0.00030478 -0.00030478 -0.00022858 9.857e+05 2024-05-08 21:46:30,580 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.164035 Performance: 67.346 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 21:46:36,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 109.65 -17098 12018 -29116 -29116 -0.00020954 -0.00064766 -0.00030478 9.8601e+05 2024-05-08 21:46:51,806 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.160779 Performance: 67.349 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:46:58,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 110 -17328 12057 -29385 -29385 -0.00032383 -0.00045717 -0.00038097 9.8631e+05 2024-05-08 21:47:13,838 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.153070 Performance: 67.352 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:47:19,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 111.86 -17156 12260 -29416 -29416 -0.00064766 -0.00056194 -0.00071433 9.8656e+05 2024-05-08 21:47:35,341 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.159368 Performance: 67.355 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:47:41,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 110.28 -17283 12087 -29369 -29369 -0.00060956 -0.00049527 -0.00026668 9.8683e+05 2024-05-08 21:47:56,719 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.151231 Performance: 67.358 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:48:05,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 111.99 -16937 12274 -29211 -29211 -0.00025716 -0.00053336 -3.8097e-05 9.8713e+05 2024-05-08 21:48:21,781 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.155833 Performance: 67.358 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:48:31,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 109.66 -17186 12019 -29205 -29205 -0.00041907 -0.00038097 0.00038097 9.8736e+05 2024-05-08 21:48:47,070 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.153978 Performance: 67.358 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:48:53,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 110.86 -16992 12150 -29142 -29142 -0.00041907 -0.00055241 -0.00028573 9.8762e+05 2024-05-08 21:49:09,027 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.163769 Performance: 67.361 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:49:16,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 110.9 -16851 12154 -29005 -29005 -0.00048574 -0.00060956 0.00015239 9.8792e+05 2024-05-08 21:49:32,216 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.155011 Performance: 67.362 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:49:40,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 112.21 -17073 12299 -29372 -29372 -0.00080005 -0.00064766 0.00011429 9.8812e+05 2024-05-08 21:49:55,527 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.148647 Performance: 67.364 ns/day 0.356 hours/ns 3.898 steps/s 2024-05-08 21:50:00,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 110.25 -16983 12084 -29066 -29066 -0.0006667 -0.00080005 0.00014287 9.8838e+05 2024-05-08 21:50:17,344 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.145566 Performance: 67.367 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:50:24,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 109.04 -17029 11951 -28981 -28981 -0.00028573 -0.00076195 -0.00036193 9.8866e+05 2024-05-08 21:50:39,866 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.142639 Performance: 67.369 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:50:45,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 110.32 -17009 12091 -29100 -29100 -0.00045717 -0.00047622 -0.00022858 9.8891e+05 2024-05-08 21:51:03,763 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.146379 Performance: 67.370 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:51:09,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 111.56 -16718 12227 -28945 -28945 -0.00057146 -0.00045717 9.5243e-05 9.8919e+05 2024-05-08 21:51:25,390 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.147729 Performance: 67.373 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:51:32,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 110.56 -16830 12118 -28947 -28947 -0.00019049 -0.00059527 -0.00036193 9.8942e+05 2024-05-08 21:51:48,783 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.153869 Performance: 67.374 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:51:55,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 111.71 -16641 12244 -28885 -28885 -0.00064766 -0.00076195 -3.8097e-05 9.8969e+05 2024-05-08 21:52:10,774 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.154828 Performance: 67.377 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:52:18,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 109.32 -17057 11982 -29039 -29039 -0.00022858 -0.00041907 -0.00030478 9.8996e+05 2024-05-08 21:52:34,173 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.138993 Performance: 67.378 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:52:40,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 109.01 -17221 11948 -29169 -29169 -0.00049527 -0.00068575 -0.00034288 9.9015e+05 2024-05-08 21:52:55,854 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.174786 Performance: 67.381 ns/day 0.356 hours/ns 3.899 steps/s 2024-05-08 21:53:01,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 110.84 -16876 12148 -29024 -29024 -0.00053336 -0.00047622 -0.00030478 9.9042e+05 2024-05-08 21:53:17,315 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.162363 Performance: 67.384 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:53:22,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 109.27 -16876 11976 -28852 -28852 -0.00059051 -0.00087624 -0.00064766 9.9063e+05 2024-05-08 21:53:38,389 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.145323 Performance: 67.387 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:53:44,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 109.16 -17231 11964 -29196 -29196 -0.00045241 -0.00019049 -0.00022858 9.9085e+05 2024-05-08 21:54:00,967 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.146608 Performance: 67.389 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:54:08,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 110.42 -16849 12102 -28950 -28950 -0.00038097 -0.00038097 -0.00026192 9.9113e+05 2024-05-08 21:54:25,002 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.160722 Performance: 67.390 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:54:32,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 109.5 -17228 12001 -29229 -29229 -0.00067623 -0.00055241 0.00050479 9.9135e+05 2024-05-08 21:54:48,080 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.154213 Performance: 67.392 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:54:53,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 110.72 -17195 12135 -29330 -29330 -0.00053336 -0.00038097 -0.00019049 9.9161e+05 2024-05-08 21:55:10,161 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.159751 Performance: 67.394 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:55:15,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 108.91 -17329 11936 -29265 -29265 -0.00080957 -0.00032383 -0.00045717 9.919e+05 2024-05-08 21:55:31,356 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.157192 Performance: 67.397 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:55:37,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 109.69 -17201 12022 -29223 -29223 -0.00051431 -0.00047622 -0.00034288 9.9219e+05 2024-05-08 21:55:53,156 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.148544 Performance: 67.400 ns/day 0.356 hours/ns 3.900 steps/s 2024-05-08 21:55:58,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 110.18 -17167 12076 -29243 -29243 -0.00012382 -0.00062861 0.0003143 9.9246e+05 2024-05-08 21:56:14,022 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.154031 Performance: 67.403 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:56:19,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 111.37 -17072 12207 -29279 -29279 -0.00055241 -0.00064766 3.8097e-05 9.9276e+05 2024-05-08 21:56:35,200 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.154322 Performance: 67.406 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:56:41,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 108.86 -17270 11931 -29201 -29201 -0.00071433 -0.00041907 -0.00024763 9.93e+05 2024-05-08 21:56:56,138 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.156920 Performance: 67.409 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:57:02,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 110.65 -17186 12128 -29313 -29313 -0.00072385 -0.00076195 0.00038097 9.9325e+05 2024-05-08 21:57:17,246 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.154411 Performance: 67.412 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:57:23,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 109.24 -17258 11973 -29231 -29231 -0.00064766 -0.00067623 -0.00053336 9.9355e+05 2024-05-08 21:57:39,570 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.159430 Performance: 67.414 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:57:45,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 110.44 -17139 12105 -29244 -29244 -0.00040002 -0.00064766 -0.00037145 9.9377e+05 2024-05-08 21:58:00,764 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.153082 Performance: 67.417 ns/day 0.356 hours/ns 3.901 steps/s 2024-05-08 21:58:09,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 110.38 -17154 12098 -29253 -29253 -0.00060956 -0.00084767 -0.00050955 9.9402e+05 2024-05-08 21:58:25,584 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.172673 Performance: 67.418 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 21:58:31,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 111.03 -17126 12169 -29295 -29295 -0.00069528 -0.00072385 -0.00063813 9.9431e+05 2024-05-08 21:58:46,701 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.157868 Performance: 67.421 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 21:58:54,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 108.82 -17193 11927 -29121 -29121 -0.00057146 -0.00089529 -0.00038097 9.9455e+05 2024-05-08 21:59:10,088 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.159439 Performance: 67.423 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 21:59:15,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 108.8 -17204 11924 -29128 -29128 -0.00072385 -0.00045717 -0.00053336 9.948e+05 2024-05-08 21:59:31,061 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.157682 Performance: 67.426 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 21:59:35,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 108.5 -17531 11892 -29422 -29422 -0.00040955 -0.00059527 -0.00040955 9.9504e+05 2024-05-08 21:59:52,424 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.145223 Performance: 67.429 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 21:59:58,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 110.16 -16994 12073 -29067 -29067 -0.00041907 -0.0007429 0.00019049 9.9532e+05 2024-05-08 22:00:14,495 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.162448 Performance: 67.431 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 22:00:20,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 109.19 -17162 11967 -29129 -29129 -0.00027621 -0.00053336 -0.00045717 9.9561e+05 2024-05-08 22:00:36,247 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.154988 Performance: 67.434 ns/day 0.356 hours/ns 3.902 steps/s 2024-05-08 22:00:42,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 110.04 -17239 12061 -29300 -29300 -0.00076195 -0.00050479 -0.00019049 9.9589e+05 2024-05-08 22:00:57,593 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.146993 Performance: 67.437 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:01:05,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 110.47 -17152 12107 -29260 -29260 -0.00062861 -0.00045717 -0.00041907 9.9607e+05 2024-05-08 22:01:19,418 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.151319 Performance: 67.439 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:01:31,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 108.45 -17400 11886 -29287 -29287 -0.00043812 -0.0006667 -0.00034288 9.9627e+05 2024-05-08 22:01:46,371 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.166200 Performance: 67.438 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:01:52,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 111.21 -17033 12189 -29222 -29222 -0.00040002 -0.00046669 -0.00045717 9.9656e+05 2024-05-08 22:02:08,628 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.168764 Performance: 67.440 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:02:15,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 108.39 -17317 11880 -29197 -29197 -0.00060956 -0.00041907 -0.00036193 9.9683e+05 2024-05-08 22:02:30,518 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.167155 Performance: 67.443 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:02:36,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 109.06 -17212 11953 -29165 -29165 -0.00045717 -0.00043812 -0.00041907 9.9712e+05 2024-05-08 22:02:51,599 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.166272 Performance: 67.446 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:02:58,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 109.78 -16969 12032 -29000 -29000 -0.00091434 -0.00081909 0.00011429 9.9736e+05 2024-05-08 22:03:12,892 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.140369 Performance: 67.449 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:03:21,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 112.03 -16746 12279 -29024 -29024 -0.00046669 -0.00019049 -0.0007048 9.9764e+05 2024-05-08 22:03:37,573 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.142617 Performance: 67.450 ns/day 0.356 hours/ns 3.903 steps/s 2024-05-08 22:03:41,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 110.14 -16990 12072 -29061 -29061 -0.00080005 -0.0003905 -0.00015239 9.9792e+05 2024-05-08 22:03:58,670 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.143431 Performance: 67.453 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:04:03,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 108.71 -17271 11914 -29185 -29185 -0.00020954 -0.00064766 -6.667e-05 9.9814e+05 2024-05-08 22:04:20,258 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.143138 Performance: 67.455 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:04:26,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 108.32 -17073 11872 -28945 -28945 -0.00025716 -0.00019049 -0.00015239 9.9841e+05 2024-05-08 22:04:42,480 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.149462 Performance: 67.458 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:04:47,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 109.76 -17098 12030 -29128 -29128 -0.00020954 -0.00022858 -0.00022858 9.9869e+05 2024-05-08 22:05:03,163 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.164673 Performance: 67.461 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:05:09,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 109.76 -17014 12030 -29044 -29044 -0.00051431 -0.00075242 -0.00036193 9.9894e+05 2024-05-08 22:05:28,753 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.153341 Performance: 67.461 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:05:34,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 109.84 -17013 12039 -29052 -29052 -0.00055241 -0.00028573 7.6195e-05 9.9924e+05 2024-05-08 22:05:50,124 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.142072 Performance: 67.464 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:05:55,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 110.95 -16663 12160 -28823 -28823 -0.0002143 -0.00026668 -0.00030478 9.9955e+05 2024-05-08 22:06:12,939 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.153096 Performance: 67.466 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:06:18,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 109.45 -17373 11996 -29369 -29369 -0.00064766 -0.00045717 -0.00040002 9.9977e+05 2024-05-08 22:06:33,891 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.162064 Performance: 67.469 ns/day 0.356 hours/ns 3.904 steps/s 2024-05-08 22:06:38,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 110.08 -16924 12065 -28989 -28989 -0.00010477 -0.00062861 0.00022858 1.0001e+06 2024-05-08 22:06:55,288 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.170669 Performance: 67.472 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:07:00,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 110.26 -17148 12085 -29233 -29233 -0.00085719 -0.00051431 -0.00047622 1.0004e+06 2024-05-08 22:07:15,871 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.180116 Performance: 67.475 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:07:21,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 109.99 -17084 12055 -29139 -29139 -0.00077147 -0.0006667 -0.00048574 1.0006e+06 2024-05-08 22:07:36,103 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.155484 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:07:43,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 111.44 -17142 12214 -29356 -29356 -0.0007429 -0.00083814 -0.00059051 1.0008e+06 2024-05-08 22:07:59,051 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.160114 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:08:05,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 111.36 -17161 12205 -29366 -29366 -0.00038097 -0.00050479 -0.00049527 1.0011e+06 2024-05-08 22:08:20,900 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.145778 Performance: 67.483 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:08:24,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 110.64 -17129 12126 -29255 -29255 -0.00049527 -0.00040002 -9.5243e-05 1.0014e+06 2024-05-08 22:08:42,573 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.154534 Performance: 67.486 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:09:05,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 110.09 -17093 12066 -29159 -29159 -0.00076195 -0.00026668 -0.00045717 1.0017e+06 2024-05-08 22:09:20,903 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.161403 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:09:32,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 109.56 -17283 12008 -29292 -29292 -0.00083814 -0.00091434 -0.00040002 1.0019e+06 2024-05-08 22:09:47,606 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.157325 Performance: 67.476 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:09:53,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 108.35 -17258 11875 -29133 -29133 -0.00057146 -0.0006667 -0.00013334 1.0022e+06 2024-05-08 22:10:08,797 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.162939 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:10:17,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 109.84 -17081 12038 -29119 -29119 -0.00041907 -0.00041907 -0.00045717 1.0024e+06 2024-05-08 22:10:33,555 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.138759 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:10:40,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 110.14 -16873 12072 -28945 -28945 -0.00068575 -0.00041907 -0.00030478 1.0027e+06 2024-05-08 22:10:55,213 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.147824 Performance: 67.483 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:11:01,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 110.61 -16969 12123 -29092 -29092 -0.00057146 -0.00050003 -0.0004286 1.003e+06 2024-05-08 22:11:16,999 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.149812 Performance: 67.485 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-08 22:11:23,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 109.19 -17226 11967 -29193 -29193 -0.00055241 -0.00064766 -0.00049527 1.0032e+06 2024-05-08 22:11:39,062 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.154479 Performance: 67.488 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:11:45,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 111.46 -16929 12216 -29145 -29145 -0.000781 -0.00068575 -0.00013334 1.0034e+06 2024-05-08 22:12:01,298 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.144254 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:12:08,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 109.18 -17073 11966 -29039 -29039 -0.00034288 -0.00064766 -0.00050479 1.0037e+06 2024-05-08 22:12:24,501 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.152724 Performance: 67.491 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:12:36,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 109.04 -17107 11951 -29058 -29058 -0.00057146 -0.00037145 -0.00015239 1.0039e+06 2024-05-08 22:12:51,752 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.163101 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:12:57,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 109.74 -16857 12028 -28886 -28886 -0.00053336 -0.00024763 -0.00053336 1.0042e+06 2024-05-08 22:13:12,473 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.157480 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:13:17,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 109.85 -17233 12040 -29273 -29273 -0.00062861 -0.00038097 -0.00026668 1.0045e+06 2024-05-08 22:13:33,121 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.153845 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:13:38,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 110.19 -17165 12077 -29242 -29242 -0.00011429 -0.00053336 -0.00049527 1.0048e+06 2024-05-08 22:13:53,989 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.145610 Performance: 67.500 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:13:59,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 108.88 -17138 11933 -29072 -29072 -0.00068575 -0.00095243 0.00042383 1.005e+06 2024-05-08 22:14:15,469 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.148348 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-08 22:14:21,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 110.38 -17275 12098 -29373 -29373 -0.00032383 -0.00064766 -0.00030478 1.0052e+06 2024-05-08 22:14:36,972 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.159706 Performance: 67.506 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-08 22:14:43,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 109.35 -17132 11984 -29117 -29117 -0.00055241 -0.00081909 -0.00011429 1.0055e+06 2024-05-08 22:14:58,004 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.146892 Performance: 67.509 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-08 22:15:04,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 109.23 -17216 11971 -29187 -29187 -0.00040002 -0.00057146 -0.00045717 1.0057e+06 2024-05-08 22:15:20,436 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.145729 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:15:28,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 107.69 -17253 11803 -29056 -29056 -0.00034288 -0.0005667 7.6195e-05 1.006e+06 2024-05-08 22:15:42,953 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.144842 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:15:48,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 110.55 -17193 12116 -29309 -29309 -0.00055241 -0.00038097 -0.00013334 1.0062e+06 2024-05-08 22:16:07,291 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.133473 Performance: 67.514 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:16:16,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 111.33 -16776 12202 -28978 -28978 -0.00030478 -0.00028573 -0.00034288 1.0065e+06 2024-05-08 22:16:31,141 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.152463 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:16:38,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 109.06 -17264 11953 -29217 -29217 -0.00041907 -0.00053336 -0.00060956 1.0068e+06 2024-05-08 22:16:53,531 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.143213 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:17:00,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 110.93 -16963 12158 -29122 -29122 -0.00080005 -0.00091434 -0.00019049 1.007e+06 2024-05-08 22:17:15,546 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.155121 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:17:22,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 109.07 -17226 11954 -29180 -29180 -0.00062861 -0.00038097 -0.00053336 1.0073e+06 2024-05-08 22:17:38,528 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.160232 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-08 22:17:44,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 110.25 -17134 12083 -29217 -29217 -0.00038097 -0.00068575 0.00041907 1.0075e+06 2024-05-08 22:18:00,667 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.158113 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:18:07,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 109.59 -17267 12012 -29279 -29279 -0.00060956 -0.00072385 -0.00057146 1.0078e+06 2024-05-08 22:18:23,693 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.161729 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:18:30,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 109.58 -17105 12010 -29115 -29115 -0.00046669 -0.000781 0.00026668 1.0081e+06 2024-05-08 22:18:46,305 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.172653 Performance: 67.527 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:18:52,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 109.28 -17280 11977 -29257 -29257 -0.00038097 -0.000781 -0.00053336 1.0083e+06 2024-05-08 22:19:07,645 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.152061 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:19:13,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 108.36 -17276 11876 -29152 -29152 -0.00045717 -0.00076195 -0.00028573 1.0086e+06 2024-05-08 22:19:28,997 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.167801 Performance: 67.533 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:19:36,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 109.45 -17354 11996 -29350 -29350 -0.00041907 -0.00056194 -0.00041907 1.0089e+06 2024-05-08 22:19:51,756 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.162317 Performance: 67.535 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:19:56,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 109.31 -17337 11981 -29318 -29318 -0.00038097 -0.00011429 -0.00060956 1.0091e+06 2024-05-08 22:20:11,913 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.151596 Performance: 67.538 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-08 22:20:17,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 109.64 -17176 12017 -29193 -29193 -0.00024763 -0.00051431 -0.00072385 1.0094e+06 2024-05-08 22:20:34,034 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.149323 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:20:43,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 107.95 -17645 11831 -29476 -29476 -0.00057146 -0.00045717 -0.00034288 1.0096e+06 2024-05-08 22:20:57,645 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.158245 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:21:02,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 113.26 -16826 12413 -29239 -29239 -0.00069528 -0.00062384 0.00022858 1.0099e+06 2024-05-08 22:21:18,076 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.146335 Performance: 67.545 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:21:25,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 110.06 -17275 12063 -29338 -29338 -0.00057146 -0.00072385 -0.00049527 1.0102e+06 2024-05-08 22:21:40,427 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.150133 Performance: 67.548 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:21:45,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 110.55 -17183 12116 -29299 -29299 -0.00060956 -0.00091434 -8.5719e-05 1.0104e+06 2024-05-08 22:22:03,370 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.158225 Performance: 67.549 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:22:09,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 108.19 -17339 11857 -29197 -29197 -0.00030478 -0.00053336 -0.00037621 1.0107e+06 2024-05-08 22:22:24,411 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.144991 Performance: 67.552 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:22:30,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 107.84 -17368 11820 -29187 -29187 -0.00068575 -0.00055241 5.7146e-05 1.011e+06 2024-05-08 22:22:46,390 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.142938 Performance: 67.555 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-08 22:22:53,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 110.09 -17052 12066 -29117 -29117 -0.00045717 -0.00051431 0.00015239 1.0112e+06 2024-05-08 22:23:08,741 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.150169 Performance: 67.557 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:23:15,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 113.02 -16864 12387 -29251 -29251 -0.00048574 -0.0003143 -0.00057146 1.0115e+06 2024-05-08 22:23:30,567 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.139409 Performance: 67.559 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:23:36,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 110.6 -16793 12122 -28915 -28915 -0.00051431 -0.00049527 8.5719e-05 1.0118e+06 2024-05-08 22:23:52,566 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.142557 Performance: 67.562 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:23:59,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 109.94 -16772 12049 -28822 -28822 -0.00057146 -0.000781 0.00026668 1.012e+06 2024-05-08 22:24:14,756 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.150773 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:24:19,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 109.53 -17125 12005 -29130 -29130 -0.00060956 -0.00076195 -3.8097e-05 1.0122e+06 2024-05-08 22:24:35,980 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.180596 Performance: 67.567 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:24:42,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 109.72 -17085 12026 -29111 -29111 -0.0003524 -0.00041907 0.00040002 1.0125e+06 2024-05-08 22:24:57,494 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.147965 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:25:05,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 108.96 -17059 11942 -29001 -29001 -0.00032383 -0.00026192 0.00034288 1.0128e+06 2024-05-08 22:25:22,199 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.167379 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:25:27,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 109.86 -17222 12041 -29263 -29263 -0.00081909 -0.00036193 3.8097e-05 1.013e+06 2024-05-08 22:25:43,419 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.156985 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-08 22:25:49,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 109.27 -17086 11976 -29062 -29062 -0.00053336 -0.00059051 -0.00034288 1.0133e+06 2024-05-08 22:26:06,294 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.155551 Performance: 67.575 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:26:11,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 110.78 -16698 12141 -28839 -28839 -0.00091434 -0.00083814 -0.00041907 1.0136e+06 2024-05-08 22:26:27,215 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.151894 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:26:35,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 109.87 -17062 12042 -29104 -29104 -0.00015239 -0.00063813 -0.00030478 1.0138e+06 2024-05-08 22:26:51,371 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.161906 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:26:57,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 109.58 -16986 12010 -28995 -28995 -0.00047622 -0.00062861 -0.00026668 1.0141e+06 2024-05-08 22:27:13,106 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.158484 Performance: 67.582 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:27:20,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 109.85 -16805 12039 -28844 -28844 -0.00041907 -0.00057146 -0.00055241 1.0143e+06 2024-05-08 22:27:35,469 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.154208 Performance: 67.584 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:27:44,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 108.27 -16979 11866 -28845 -28845 -0.00070004 -0.00049527 -0.00022858 1.0145e+06 2024-05-08 22:28:00,371 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.157422 Performance: 67.584 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:28:06,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 108.6 -17025 11903 -28928 -28928 -0.00047622 -0.00057146 -0.00060956 1.0148e+06 2024-05-08 22:28:22,927 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.160520 Performance: 67.586 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:28:26,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 110.19 -16831 12077 -28908 -28908 -0.00050479 -0.00040955 0.00026668 1.015e+06 2024-05-08 22:28:42,523 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.151535 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-08 22:28:49,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 108.09 -17203 11847 -29050 -29050 -0.00038097 -0.00083814 -0.00043812 1.0153e+06 2024-05-08 22:29:04,485 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.158629 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:29:13,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 108.92 -17026 11938 -28963 -28963 -0.00076195 -0.00038097 -0.000781 1.0156e+06 2024-05-08 22:29:28,859 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.165044 Performance: 67.593 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:29:34,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 109.35 -17091 11985 -29076 -29076 -0.00053336 -0.00040955 -0.00012382 1.0158e+06 2024-05-08 22:29:49,676 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.167758 Performance: 67.597 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:29:52,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 110.95 -16999 12160 -29160 -29160 -0.00043812 -0.00072385 -0.00053336 1.0161e+06 2024-05-08 22:30:09,403 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.156618 Performance: 67.600 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:30:15,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 109.89 -17287 12044 -29331 -29331 -0.0007048 -0.00068575 0 1.0163e+06 2024-05-08 22:30:31,790 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.156012 Performance: 67.603 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:30:39,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 110.38 -17120 12098 -29218 -29218 -0.00028573 -0.0007429 -0.00030478 1.0166e+06 2024-05-08 22:30:55,097 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.154279 Performance: 67.604 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:31:01,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 108.22 -17274 11861 -29135 -29135 -0.00083814 -0.00087624 -0.00059051 1.0169e+06 2024-05-08 22:31:16,915 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.158608 Performance: 67.607 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-08 22:31:21,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 109.48 -17072 11999 -29071 -29071 -1.9049e-05 -0.00022858 -0.00019049 1.0172e+06 2024-05-08 22:31:37,746 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.149950 Performance: 67.610 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:31:44,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 108.67 -17090 11910 -29000 -29000 -5.7146e-05 -0.00060956 0.00030478 1.0175e+06 2024-05-08 22:31:59,128 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.144002 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:32:04,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 111.31 -17065 12200 -29265 -29265 -0.00034288 -0.0006667 0.00040002 1.0177e+06 2024-05-08 22:32:20,505 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.138869 Performance: 67.615 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:32:27,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 109.35 -17284 11985 -29269 -29269 0.00011429 -0.00059051 0.00030954 1.0179e+06 2024-05-08 22:32:42,409 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.138183 Performance: 67.618 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:32:49,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 110.46 -16922 12106 -29028 -29028 -0.00045717 -0.00011429 0.00021906 1.0182e+06 2024-05-08 22:33:04,774 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.143201 Performance: 67.620 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:33:11,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 108.33 -17384 11873 -29256 -29256 -0.00053336 -0.00011429 0 1.0184e+06 2024-05-08 22:33:26,694 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.156494 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:33:34,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 109.84 -17196 12039 -29235 -29235 -0.00073337 -0.00076195 0.00051431 1.0187e+06 2024-05-08 22:33:50,213 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.147813 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:34:00,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 109.62 -17108 12015 -29123 -29123 -0.0006667 -0.00018096 -0.00038574 1.0189e+06 2024-05-08 22:34:15,903 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.178621 Performance: 67.623 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 22:34:22,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 109.38 -17436 11988 -29424 -29424 -0.00053336 -0.00045717 -0.00046669 1.0191e+06 2024-05-08 22:34:37,896 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.145986 Performance: 67.626 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:34:45,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 108.31 -17446 11871 -29317 -29317 -0.00018096 -0.00038097 -3.8097e-05 1.0194e+06 2024-05-08 22:35:01,005 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.142743 Performance: 67.627 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:35:06,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 108.67 -17463 11910 -29373 -29373 -0.00045717 -0.00057146 -0.00038097 1.0196e+06 2024-05-08 22:35:21,721 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.145530 Performance: 67.631 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:35:26,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 109.56 -17121 12008 -29129 -29129 -0.00081909 -0.00026668 0 1.02e+06 2024-05-08 22:35:44,493 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.152018 Performance: 67.632 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:35:50,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 108.13 -17131 11851 -28982 -28982 -0.00068575 -0.00083814 -0.0003524 1.0202e+06 2024-05-08 22:36:06,067 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.151155 Performance: 67.635 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:36:11,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 109.61 -17101 12013 -29114 -29114 -0.00027621 -0.00030478 -0.00017144 1.0205e+06 2024-05-08 22:36:27,213 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.159164 Performance: 67.638 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:36:32,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 109.91 -17131 12046 -29177 -29177 -0.00045717 -0.00045717 -0.00043812 1.0207e+06 2024-05-08 22:36:48,813 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.163609 Performance: 67.641 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-08 22:36:53,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 110.08 -17023 12064 -29087 -29087 -0.00036193 -0.00053336 -7.6195e-05 1.021e+06 2024-05-08 22:37:09,583 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.158512 Performance: 67.644 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:37:17,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 110.94 -17223 12159 -29382 -29382 -0.00041907 -0.00072385 -0.00012382 1.0212e+06 2024-05-08 22:37:32,771 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.153715 Performance: 67.645 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:37:39,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 108.92 -17037 11938 -28975 -28975 -0.00024763 -0.00038097 -7.6195e-05 1.0215e+06 2024-05-08 22:37:54,656 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.157958 Performance: 67.648 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:38:00,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 111.21 -17045 12188 -29234 -29234 -0.00037145 -0.00049527 0 1.0217e+06 2024-05-08 22:38:16,100 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.164384 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:38:21,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 110.38 -16862 12098 -28960 -28960 -0.00045717 -0.00049527 -0.00022858 1.022e+06 2024-05-08 22:38:36,856 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.157881 Performance: 67.654 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:38:42,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 109.46 -17297 11996 -29294 -29294 -0.00089529 -0.00045717 0.00013334 1.0222e+06 2024-05-08 22:38:58,197 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.162477 Performance: 67.656 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:39:03,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 110.22 -16878 12080 -28958 -28958 -0.00013334 -0.00091434 -0.00068575 1.0226e+06 2024-05-08 22:39:18,893 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.154173 Performance: 67.660 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-08 22:39:24,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 109.72 -17183 12026 -29209 -29209 -0.000781 -0.00059051 -0.00040955 1.0228e+06 2024-05-08 22:39:39,338 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.146504 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:39:50,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 109.09 -17162 11956 -29118 -29118 -0.00072385 -0.00024763 -0.0007429 1.023e+06 2024-05-08 22:40:05,021 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.158706 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:40:17,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 110.05 -17216 12062 -29278 -29278 -0.00051431 -0.00060956 -0.00047622 1.0232e+06 2024-05-08 22:40:32,176 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.160074 Performance: 67.662 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:40:37,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 110.16 -16889 12074 -28963 -28963 -0.00068575 -0.00030478 -0.00026668 1.0235e+06 2024-05-08 22:40:55,800 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.161761 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:41:02,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 110.63 -16935 12125 -29060 -29060 -0.00030478 -0.00064766 -0.00014287 1.0238e+06 2024-05-08 22:41:16,763 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.151245 Performance: 67.666 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:41:22,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 111.24 -16799 12192 -28992 -28992 -0.0007429 -0.00032383 0.00026668 1.0241e+06 2024-05-08 22:41:37,998 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.160862 Performance: 67.669 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:41:44,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 110.88 -16965 12152 -29117 -29117 -0.00049527 -0.00038097 -0.00038097 1.0244e+06 2024-05-08 22:41:59,364 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.137997 Performance: 67.672 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:42:04,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 110.98 -17031 12164 -29195 -29195 -0.00085243 -0.0003905 -0.00026668 1.0247e+06 2024-05-08 22:42:20,366 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.142047 Performance: 67.675 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:42:26,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 109.38 -16887 11989 -28876 -28876 -0.00053336 -0.00083814 9.5243e-05 1.0249e+06 2024-05-08 22:42:41,691 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.148621 Performance: 67.678 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:43:01,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 109.44 -17014 11995 -29009 -29009 -0.00041907 -0.00047622 -0.00019049 1.0252e+06 2024-05-08 22:43:17,480 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.155998 Performance: 67.671 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:43:25,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 110.18 -16769 12076 -28845 -28845 -0.00045717 -0.00043812 -0.00051431 1.0255e+06 2024-05-08 22:43:40,830 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.159183 Performance: 67.672 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:43:45,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 108.91 -17341 11936 -29277 -29277 -0.00059051 -0.00064766 -1.9049e-05 1.0257e+06 2024-05-08 22:44:02,628 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.153528 Performance: 67.675 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:44:10,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 108.87 -16951 11932 -28883 -28883 -0.00068575 -0.00043812 -0.0003524 1.026e+06 2024-05-08 22:44:26,046 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.159859 Performance: 67.676 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 22:44:32,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 110.43 -17084 12103 -29187 -29187 -0.0006667 -0.00030478 -0.00053336 1.0262e+06 2024-05-08 22:44:47,755 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.154928 Performance: 67.679 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:44:51,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 110.69 -17175 12132 -29306 -29306 -0.00011429 -0.00034288 -0.00060956 1.0264e+06 2024-05-08 22:45:07,796 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.156463 Performance: 67.682 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:45:13,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 110.21 -17245 12079 -29324 -29324 -0.00056194 -0.00060956 -0.00030478 1.0267e+06 2024-05-08 22:45:29,011 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.153590 Performance: 67.685 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:45:34,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 108.39 -17428 11879 -29307 -29307 -0.00051431 -0.00040002 -7.6195e-05 1.0269e+06 2024-05-08 22:45:52,158 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.159216 Performance: 67.687 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:45:58,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 108.7 -17159 11914 -29072 -29072 -0.00080005 -0.00040002 -0.00022858 1.0272e+06 2024-05-08 22:46:13,240 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.152908 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:46:26,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 109.24 -17314 11973 -29287 -29287 -0.00049527 -0.00047622 -3.8097e-05 1.0274e+06 2024-05-08 22:46:42,331 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.151136 Performance: 67.687 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:46:48,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 110.82 -16888 12146 -29035 -29035 -0.00068575 -0.00068575 -0.00076195 1.0277e+06 2024-05-08 22:47:04,023 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.151429 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:47:10,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 109.11 -17377 11959 -29336 -29336 -0.00060956 -0.00064766 -9.5243e-05 1.028e+06 2024-05-08 22:47:25,384 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.151560 Performance: 67.693 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 22:47:31,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 109.55 -17309 12007 -29315 -29315 -0.00051193 -0.00041907 -0.00041907 1.0282e+06 2024-05-08 22:47:46,962 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.148834 Performance: 67.695 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:47:53,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 108.73 -17577 11917 -29495 -29495 -0.00082862 -0.00063337 -0.00026668 1.0285e+06 2024-05-08 22:48:09,467 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.148792 Performance: 67.697 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:48:16,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 110.64 -16657 12126 -28783 -28783 -0.00076195 -0.0006667 0.00049527 1.0289e+06 2024-05-08 22:48:32,370 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.141473 Performance: 67.699 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:48:42,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 110.78 -17270 12141 -29411 -29411 -0.00021668 -0.00058099 -0.00053336 1.029e+06 2024-05-08 22:48:57,845 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.148334 Performance: 67.699 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:49:08,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 108.95 -16978 11942 -28920 -28920 -0.00060956 -0.00051431 0.00060956 1.0294e+06 2024-05-08 22:49:23,758 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.153928 Performance: 67.699 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:49:29,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 109.26 -17379 11975 -29354 -29354 -0.00062861 -0.00057146 -0.00015239 1.0296e+06 2024-05-08 22:49:46,948 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.154909 Performance: 67.700 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 22:49:52,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 110.51 -17060 12113 -29173 -29173 -0.00041907 -0.00068575 -0.00057146 1.0299e+06 2024-05-08 22:50:08,179 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.153954 Performance: 67.703 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 22:50:14,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 110.33 -16772 12093 -28865 -28865 -0.00083814 -0.00041907 -0.00051431 1.0301e+06 2024-05-08 22:50:33,615 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.156108 Performance: 67.703 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 22:50:40,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 109.35 -17130 11985 -29115 -29115 -0.00091434 -0.00068575 0.00016191 1.0304e+06 2024-05-08 22:50:56,632 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.153111 Performance: 67.705 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 22:51:01,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 108.95 -16985 11941 -28926 -28926 -0.00032859 -0.000781 -3.8097e-05 1.0307e+06 2024-05-08 22:51:16,860 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.149997 Performance: 67.708 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 22:51:23,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 110.54 -16996 12115 -29111 -29111 -0.00059051 -0.00049527 -0.00040002 1.031e+06 2024-05-08 22:51:38,718 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.157137 Performance: 67.711 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 22:51:45,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 110.8 -16958 12144 -29102 -29102 -0.00087624 -0.00068575 -0.00011429 1.0312e+06 2024-05-08 22:52:01,008 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.151145 Performance: 67.713 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:52:07,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 109.83 -16855 12037 -28893 -28893 -0.00041907 -0.00082862 0.00020954 1.0315e+06 2024-05-08 22:52:23,430 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.150488 Performance: 67.715 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:52:29,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 109.84 -17171 12038 -29210 -29210 -0.00038097 -0.00038097 -0.00030478 1.0317e+06 2024-05-08 22:52:45,526 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.155646 Performance: 67.717 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:52:52,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 110.46 -17306 12107 -29413 -29413 -0.00055241 -0.00057146 -0.00065718 1.0319e+06 2024-05-08 22:53:07,737 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.155692 Performance: 67.719 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:53:12,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 109.13 -17108 11961 -29069 -29069 -0.00055241 -0.00046669 -0.00036669 1.0322e+06 2024-05-08 22:53:28,466 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.159821 Performance: 67.722 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:53:36,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 110.82 -16909 12146 -29055 -29055 -0.00058099 -0.00059051 -0.00059051 1.0325e+06 2024-05-08 22:53:51,475 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.145848 Performance: 67.724 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:53:58,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 108.94 -17257 11940 -29198 -29198 -0.00063813 -0.00040002 -0.00032383 1.0327e+06 2024-05-08 22:54:13,673 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.154792 Performance: 67.726 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 22:54:19,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 109.02 -17078 11949 -29027 -29027 -0.00034288 -0.00051431 -0.00055241 1.033e+06 2024-05-08 22:54:34,949 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.156836 Performance: 67.729 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:54:40,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 110.2 -17119 12078 -29197 -29197 -0.00053336 -0.00064766 0.00014287 1.0332e+06 2024-05-08 22:54:55,590 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.157645 Performance: 67.732 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:55:01,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 107.71 -17416 11805 -29221 -29221 -0.00091434 -0.00050479 -0.00076195 1.0334e+06 2024-05-08 22:55:17,266 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.150549 Performance: 67.735 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:55:22,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 110.41 -17085 12101 -29186 -29186 -0.00041907 -0.000781 -0.00045717 1.0337e+06 2024-05-08 22:55:38,080 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.141836 Performance: 67.738 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:55:45,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 110.37 -17068 12097 -29165 -29165 -0.00062861 -0.00060003 -0.0006667 1.034e+06 2024-05-08 22:56:03,460 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.148310 Performance: 67.738 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:56:10,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 109.72 -17070 12026 -29096 -29096 -0.00038097 -0.00059051 0.00026668 1.0343e+06 2024-05-08 22:56:25,356 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.154880 Performance: 67.740 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:56:31,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 109.35 -17195 11985 -29180 -29180 -0.00034288 -0.00051431 -0.00051431 1.0345e+06 2024-05-08 22:56:46,741 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.137674 Performance: 67.743 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:56:52,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 111.61 -17120 12232 -29353 -29353 -0.00076195 -0.00058099 -0.00044764 1.0347e+06 2024-05-08 22:57:08,630 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.145057 Performance: 67.745 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:57:16,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 109.59 -17193 12011 -29204 -29204 -0.00043812 -0.00060956 -0.00015239 1.035e+06 2024-05-08 22:57:32,157 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.134170 Performance: 67.747 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 22:57:39,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 110.41 -17264 12102 -29365 -29365 -0.00051431 -0.00044764 -0.00045717 1.0352e+06 2024-05-08 22:57:55,558 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.133706 Performance: 67.748 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 22:58:10,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 110.09 -17038 12066 -29103 -29103 -0.00059051 -0.00057146 -2.8573e-05 1.0356e+06 2024-05-08 22:58:25,801 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.155059 Performance: 67.745 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 22:58:31,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 108.93 -17031 11939 -28970 -28970 -0.00085243 -0.00085719 -0.00010477 1.0359e+06 2024-05-08 22:58:47,723 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.148829 Performance: 67.747 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 22:58:53,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 110.4 -17056 12100 -29155 -29155 -0.00038097 -0.00038097 0 1.0361e+06 2024-05-08 22:59:08,558 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.151029 Performance: 67.750 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 22:59:16,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 110.2 -17260 12078 -29338 -29338 -0.00089529 -0.00091434 -0.00080005 1.0364e+06 2024-05-08 22:59:31,393 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.156808 Performance: 67.752 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 22:59:39,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 110.22 -17063 12081 -29144 -29144 -0.00076195 -0.00041907 0 1.0367e+06 2024-05-08 22:59:55,428 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.158278 Performance: 67.753 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:00:04,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 111.69 -17330 12241 -29572 -29572 -0.00047622 -0.0003143 -0.00045717 1.0369e+06 2024-05-08 23:00:19,768 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.158274 Performance: 67.754 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:00:26,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 108.4 -17301 11880 -29182 -29182 -0.00054289 -0.00032383 0.00026668 1.0372e+06 2024-05-08 23:00:44,708 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.162674 Performance: 67.754 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:00:51,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 110.48 -16920 12109 -29029 -29029 -0.00060956 -0.00051908 -0.00045717 1.0375e+06 2024-05-08 23:01:06,259 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.154877 Performance: 67.757 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:01:11,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 110.29 -16872 12088 -28959 -28959 -0.00051431 -0.00064766 -0.00049527 1.0377e+06 2024-05-08 23:01:30,654 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.161812 Performance: 67.757 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:01:36,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 109.42 -17112 11993 -29104 -29104 -0.00038097 -0.000781 -0.00028573 1.0379e+06 2024-05-08 23:01:53,454 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.162517 Performance: 67.759 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:02:01,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 109.55 -17203 12007 -29210 -29210 -0.00043812 -0.00068575 -0.00037145 1.0381e+06 2024-05-08 23:02:16,724 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.161096 Performance: 67.761 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:02:23,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 110.53 -17192 12114 -29306 -29306 -0.00034288 -0.00068575 -0.00049527 1.0384e+06 2024-05-08 23:02:38,987 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.160762 Performance: 67.763 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:02:45,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 108.79 -17318 11923 -29241 -29241 -0.00083814 -0.000781 -9.5243e-05 1.0386e+06 2024-05-08 23:03:00,385 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.143920 Performance: 67.766 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:03:12,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 109.77 -17274 12031 -29305 -29305 -0.00083814 -0.00045717 -0.00052384 1.0389e+06 2024-05-08 23:03:28,916 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.148223 Performance: 67.764 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:03:47,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 109.2 -17186 11968 -29154 -29154 -0.0003905 -0.00041907 -0.00020001 1.0392e+06 2024-05-08 23:04:03,653 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.143895 Performance: 67.757 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:04:11,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 109.5 -17065 12001 -29066 -29066 -0.00028573 -0.00081909 -0.00045717 1.0394e+06 2024-05-08 23:04:26,838 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.144451 Performance: 67.759 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:04:33,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 109.17 -17019 11965 -28984 -28984 -0.00045717 -0.00072385 -0.00067623 1.0397e+06 2024-05-08 23:04:49,492 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.141769 Performance: 67.761 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:04:55,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 110.01 -16969 12057 -29026 -29026 -0.00026668 -0.00046669 -7.6195e-05 1.04e+06 2024-05-08 23:05:11,324 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.150915 Performance: 67.763 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 23:05:17,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 110.91 -16830 12156 -28987 -28987 -0.00049527 -0.00041907 -0.00053336 1.0402e+06 2024-05-08 23:05:33,578 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.154064 Performance: 67.765 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:05:40,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 110.03 -16791 12060 -28851 -28851 -0.00034288 -0.00073337 -7.6195e-05 1.0405e+06 2024-05-08 23:05:55,957 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.189386 Performance: 67.767 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:06:04,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 111.99 -16639 12274 -28913 -28913 -0.00060956 -0.00091434 -0.00028573 1.0408e+06 2024-05-08 23:06:19,306 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.148864 Performance: 67.769 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:06:28,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 109.74 -17047 12028 -29075 -29075 -0.00049527 -0.00045717 -0.00038097 1.041e+06 2024-05-08 23:06:44,091 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.152292 Performance: 67.769 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:06:49,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 108.95 -16900 11941 -28841 -28841 -0.00048574 -0.00043812 -0.00028573 1.0412e+06 2024-05-08 23:07:04,681 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.162446 Performance: 67.772 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:07:11,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 109.43 -16791 11994 -28785 -28785 -0.000781 -0.00059051 -0.00028573 1.0415e+06 2024-05-08 23:07:26,134 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.157504 Performance: 67.775 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:07:33,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 109.26 -17143 11975 -29118 -29118 -0.00030478 -0.00064766 -0.00029525 1.0417e+06 2024-05-08 23:07:47,613 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.137062 Performance: 67.778 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:07:56,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 109.58 -16945 12010 -28955 -28955 -0.00019049 -0.00055241 -0.0004286 1.042e+06 2024-05-08 23:08:11,332 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.145767 Performance: 67.779 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 23:08:15,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 110.04 -16919 12061 -28979 -28979 -0.00030478 -0.00024763 -0.0003905 1.0423e+06 2024-05-08 23:08:33,392 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.160814 Performance: 67.781 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:08:40,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 109.92 -17137 12047 -29184 -29184 -0.00076671 -0.00045717 -0.00024763 1.0426e+06 2024-05-08 23:08:55,800 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.161233 Performance: 67.783 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:09:02,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 107.82 -17188 11817 -29005 -29005 -0.00043812 -0.00053336 -0.00030478 1.0428e+06 2024-05-08 23:09:17,995 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.161000 Performance: 67.785 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:09:24,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 110.9 -16830 12155 -28985 -28985 -9.5243e-06 -0.00060003 -0.00041907 1.0431e+06 2024-05-08 23:09:40,544 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.158219 Performance: 67.787 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:09:49,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 111.04 -16847 12170 -29017 -29017 -0.00020954 -0.00061908 -0.00047622 1.0434e+06 2024-05-08 23:10:04,267 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.155276 Performance: 67.788 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:10:10,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 108.91 -17125 11937 -29062 -29062 -0.00040002 -0.00062861 -0.0004286 1.0436e+06 2024-05-08 23:10:26,500 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.148964 Performance: 67.791 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:10:36,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 109.23 -17009 11972 -28981 -28981 -0.00038097 -0.000781 5.7146e-05 1.0439e+06 2024-05-08 23:10:52,784 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.145589 Performance: 67.790 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:10:58,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 109.25 -17206 11974 -29180 -29180 -0.00059051 -0.00032383 0.00043812 1.0441e+06 2024-05-08 23:11:14,130 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.146994 Performance: 67.793 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:11:20,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 109.76 -16821 12029 -28851 -28851 -0.00053336 -0.00049527 -0.00038097 1.0444e+06 2024-05-08 23:11:36,038 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.161970 Performance: 67.795 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:11:42,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 108.59 -17085 11901 -28987 -28987 -0.00081909 -0.000781 -0.00068575 1.0447e+06 2024-05-08 23:12:02,040 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.152466 Performance: 67.795 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:12:07,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 110.6 -17144 12121 -29266 -29266 0.00013334 -0.00050955 -0.00091434 1.0449e+06 2024-05-08 23:12:23,624 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.154518 Performance: 67.797 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 23:12:28,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 110.25 -17024 12084 -29108 -29108 -0.00053336 -0.00064766 -0.00030478 1.0451e+06 2024-05-08 23:12:46,202 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.158919 Performance: 67.799 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:12:55,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 108.48 -16952 11889 -28841 -28841 -0.00049527 -0.00047622 -0.00041907 1.0454e+06 2024-05-08 23:13:10,858 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.159627 Performance: 67.800 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:13:18,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 109.1 -17141 11958 -29098 -29098 -0.00037145 -0.00083814 -0.00068575 1.0457e+06 2024-05-08 23:13:33,254 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.158019 Performance: 67.802 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:13:41,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 107.94 -17332 11830 -29162 -29162 -0.00040955 -0.00049527 -0.00015239 1.0459e+06 2024-05-08 23:13:56,188 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.154736 Performance: 67.803 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:14:03,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 109.28 -17149 11978 -29127 -29127 -0.00053336 -0.00073337 -0.00024763 1.0462e+06 2024-05-08 23:14:18,824 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.151838 Performance: 67.805 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:14:27,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 108.82 -17193 11926 -29119 -29119 -0.00071909 -0.0007429 -0.00057146 1.0465e+06 2024-05-08 23:14:42,988 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.165738 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:14:50,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 109.89 -16868 12044 -28912 -28912 -0.00036193 -0.00080005 -0.00060956 1.0468e+06 2024-05-08 23:15:05,254 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.162460 Performance: 67.808 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:15:09,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 110.79 -16981 12142 -29124 -29124 -0.00053336 -0.00069528 -0.00020715 1.047e+06 2024-05-08 23:15:25,948 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.188222 Performance: 67.811 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:15:34,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 108.21 -17299 11860 -29159 -29159 -0.00060956 -0.00097625 -3.8097e-05 1.0473e+06 2024-05-08 23:15:49,466 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.153306 Performance: 67.813 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:15:54,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 109.69 -17173 12022 -29195 -29195 -0.00080005 -0.00076195 -7.6195e-05 1.0475e+06 2024-05-08 23:16:10,987 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.151047 Performance: 67.815 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 23:16:16,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 110.23 -16689 12082 -28771 -28771 -0.00064766 -0.00060956 -0.00019049 1.0478e+06 2024-05-08 23:16:32,065 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.160130 Performance: 67.818 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:16:37,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 108.94 -17294 11940 -29235 -29235 -0.00053336 -0.00024763 -0.00059051 1.048e+06 2024-05-08 23:16:54,103 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.166569 Performance: 67.820 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:16:59,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 109.01 -16796 11948 -28744 -28744 -0.00038097 -0.00047622 -0.00043812 1.0483e+06 2024-05-08 23:17:16,623 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.162306 Performance: 67.822 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:17:22,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 109.2 -17250 11969 -29219 -29219 -0.00077623 -0.00060956 -0.00030478 1.0485e+06 2024-05-08 23:17:38,208 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.154196 Performance: 67.825 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:17:45,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 111.08 -16899 12175 -29073 -29073 -0.00049527 -0.0007429 -0.00025716 1.0488e+06 2024-05-08 23:18:00,054 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.161911 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:18:08,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 110.77 -16820 12141 -28961 -28961 -0.00043812 -0.0006667 -0.00015239 1.049e+06 2024-05-08 23:18:23,498 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.156899 Performance: 67.828 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:18:29,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 111.24 -16855 12192 -29047 -29047 -0.00032383 -0.00068575 -0.00020954 1.0493e+06 2024-05-08 23:18:44,502 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.160738 Performance: 67.831 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 23:18:49,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 110.24 -17247 12083 -29330 -29330 -0.00016191 -0.00060956 -0.00064766 1.0495e+06 2024-05-08 23:19:04,894 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.159712 Performance: 67.835 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:19:08,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 108.41 -17085 11882 -28967 -28967 -0.00053336 -0.00032383 -0.00038097 1.0498e+06 2024-05-08 23:19:25,563 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.152422 Performance: 67.838 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:19:31,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 110.74 -17069 12138 -29207 -29207 -0.00053336 -0.00086672 -3.8097e-05 1.0501e+06 2024-05-08 23:19:46,920 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.149419 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:19:52,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 110.91 -16801 12156 -28957 -28957 -0.00033335 -0.0006667 -0.00045717 1.0503e+06 2024-05-08 23:20:07,350 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.146156 Performance: 67.844 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:20:13,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 111.26 -16745 12194 -28939 -28939 -0.00011429 -0.00059051 -0.0003143 1.0506e+06 2024-05-08 23:20:28,632 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.145564 Performance: 67.846 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:20:34,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 109.21 -17079 11969 -29048 -29048 -0.00041907 -0.00030478 -0.00045717 1.0508e+06 2024-05-08 23:20:50,075 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.138252 Performance: 67.849 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 23:20:56,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 110.58 -16886 12120 -29006 -29006 -0.00080005 -0.00030478 -0.0003143 1.051e+06 2024-05-08 23:21:12,951 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.143846 Performance: 67.851 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:21:17,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 109.44 -17096 11994 -29090 -29090 -0.00047622 -0.000781 -0.00011429 1.0513e+06 2024-05-08 23:21:35,058 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.146746 Performance: 67.853 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:21:43,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 110.47 -16843 12107 -28950 -28950 -0.00051431 -0.00045717 -0.00040002 1.0516e+06 2024-05-08 23:21:58,944 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.146857 Performance: 67.854 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:22:07,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 110.81 -17225 12145 -29369 -29369 -0.00057146 -0.00076195 -0.00059051 1.0517e+06 2024-05-08 23:22:23,336 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.151582 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:22:30,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 109.59 -17186 12012 -29198 -29198 -0.00061432 -0.00041907 -0.00030478 1.052e+06 2024-05-08 23:22:46,745 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.151660 Performance: 67.856 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:22:53,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 111.23 -16719 12191 -28910 -28910 -0.00040955 -0.00043812 -0.00030478 1.0523e+06 2024-05-08 23:23:09,962 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.152617 Performance: 67.857 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:23:16,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 108.97 -16953 11943 -28896 -28896 -0.00045717 -0.00053336 -0.00032383 1.0525e+06 2024-05-08 23:23:31,647 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.161646 Performance: 67.860 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:23:37,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 109.19 -17000 11967 -28967 -28967 -0.00028573 -0.00024763 -0.00030478 1.0528e+06 2024-05-08 23:23:53,331 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.149864 Performance: 67.862 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:24:02,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 109.5 -17551 12001 -29552 -29552 -0.00036669 -0.00041907 0.00022858 1.053e+06 2024-05-08 23:24:18,536 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.152380 Performance: 67.862 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:24:24,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 109.11 -17109 11959 -29067 -29067 -0.00087624 -0.00083814 0.00019049 1.0533e+06 2024-05-08 23:24:40,133 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.152133 Performance: 67.865 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:24:46,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 109.05 -17518 11952 -29470 -29470 -0.00062861 -0.00057146 -0.00038097 1.0535e+06 2024-05-08 23:25:02,028 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.153569 Performance: 67.867 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 23:25:07,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 111.34 -16871 12203 -29074 -29074 -0.000781 -0.00047146 -0.00034288 1.0538e+06 2024-05-08 23:25:24,015 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.157481 Performance: 67.869 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:25:33,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 111.59 -16710 12230 -28940 -28940 -0.00060956 -0.00053336 -0.00020954 1.0541e+06 2024-05-08 23:25:48,280 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.150813 Performance: 67.870 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:25:54,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 110.47 -16863 12107 -28970 -28970 -0.00076195 -0.00060956 -0.00047146 1.0543e+06 2024-05-08 23:26:09,455 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.147966 Performance: 67.873 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:26:15,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 110.34 -16994 12093 -29088 -29088 -0.00064766 -0.00057146 -0.00013334 1.0545e+06 2024-05-08 23:26:31,162 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.150272 Performance: 67.875 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:26:37,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 108.96 -17192 11942 -29134 -29134 -0.00038097 -0.0007048 1.9049e-05 1.0548e+06 2024-05-08 23:26:53,371 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.153328 Performance: 67.877 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:27:00,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 110.28 -17125 12087 -29213 -29213 -0.00052384 -0.00068575 -0.00040002 1.0551e+06 2024-05-08 23:27:15,775 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.151986 Performance: 67.879 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:27:22,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 109.84 -17079 12039 -29117 -29117 -0.00069052 -0.00085243 -0.00043812 1.0554e+06 2024-05-08 23:27:39,381 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.166692 Performance: 67.881 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:27:45,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 112.07 -16712 12283 -28995 -28995 -0.00050479 -0.0007048 -0.00027621 1.0557e+06 2024-05-08 23:28:00,780 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.158780 Performance: 67.883 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:28:05,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 109.32 -17132 11982 -29114 -29114 -0.00041907 -0.00054289 -0.00017144 1.0559e+06 2024-05-08 23:28:22,008 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.141170 Performance: 67.886 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 23:28:35,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 110.61 -17160 12122 -29282 -29282 -0.00038097 -0.00064766 7.6195e-05 1.0561e+06 2024-05-08 23:28:51,205 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.165367 Performance: 67.884 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:29:01,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 109.77 -17173 12031 -29204 -29204 -0.00053336 -0.00033335 -0.00045717 1.0564e+06 2024-05-08 23:29:16,024 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.180292 Performance: 67.884 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 23:29:22,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 109.61 -17239 12013 -29252 -29252 -0.00028573 -0.00099053 -0.00051431 1.0567e+06 2024-05-08 23:29:37,318 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.156402 Performance: 67.887 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 23:29:43,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 109.36 -17234 11985 -29219 -29219 -0.00061908 -0.00060956 -0.00022858 1.0569e+06 2024-05-08 23:29:58,930 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.161546 Performance: 67.889 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 23:30:05,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 109.07 -17371 11954 -29326 -29326 -0.00055241 -0.00047622 0.00020954 1.0572e+06 2024-05-08 23:30:20,677 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.153372 Performance: 67.892 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 23:30:30,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 110.1 -17154 12067 -29221 -29221 -0.00036193 -0.00057146 -0.00040002 1.0574e+06 2024-05-08 23:30:45,773 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.157606 Performance: 67.892 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 23:30:53,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 109.67 -17064 12020 -29084 -29084 -0.0007048 -0.00045717 -0.00041907 1.0577e+06 2024-05-08 23:31:08,810 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.163862 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:31:15,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 110.06 -17140 12063 -29202 -29202 0.00034288 -0.00076195 -0.00051431 1.058e+06 2024-05-08 23:31:33,509 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.158519 Performance: 67.894 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:31:42,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 110.22 -16577 12080 -28657 -28657 -0.00060956 -0.00087624 -0.00061432 1.0583e+06 2024-05-08 23:31:57,669 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.158913 Performance: 67.895 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:32:04,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 110.93 -17066 12158 -29225 -29225 -0.00040002 -0.00066194 -0.00053336 1.0585e+06 2024-05-08 23:32:20,506 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.161998 Performance: 67.896 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:32:28,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 110.03 -16866 12059 -28926 -28926 -0.00048574 -0.00045717 0.00026668 1.0587e+06 2024-05-08 23:32:43,426 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.149485 Performance: 67.898 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:32:56,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 110.32 -17081 12091 -29173 -29173 -0.00030478 -0.0006667 -0.00028573 1.059e+06 2024-05-08 23:33:10,974 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.147804 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:33:19,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 108.57 -17014 11899 -28913 -28913 -0.00080957 -0.00032383 -0.00050955 1.0593e+06 2024-05-08 23:33:35,527 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.164158 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:33:42,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 110.05 -17036 12062 -29098 -29098 -0.00060956 -0.00054289 0.00010477 1.0596e+06 2024-05-08 23:33:57,692 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.153276 Performance: 67.899 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:34:09,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 108.25 -17114 11864 -28978 -28978 -0.00060003 -0.00053336 0.00036193 1.0598e+06 2024-05-08 23:34:24,763 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.153630 Performance: 67.898 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:34:43,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 111.81 -17086 12254 -29340 -29340 -0.00087624 -3.8097e-05 7.6195e-05 1.0601e+06 2024-05-08 23:34:58,847 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.155403 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:35:06,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 109.18 -17155 11967 -29122 -29122 -0.00053813 -0.00037145 -0.00080005 1.0603e+06 2024-05-08 23:35:23,194 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.168537 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:35:32,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 110.05 -17064 12061 -29125 -29125 -0.00077147 -0.00038097 -0.00038097 1.0607e+06 2024-05-08 23:35:49,913 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.156381 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:35:55,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 109.12 -17059 11960 -29019 -29019 -0.00082862 -0.00049527 1.9049e-05 1.0609e+06 2024-05-08 23:36:15,345 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.161163 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:36:23,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 109.98 -17329 12054 -29382 -29382 -0.00041907 -0.00045717 0.00028573 1.0611e+06 2024-05-08 23:36:39,870 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.152510 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:36:47,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 109.37 -16720 11987 -28707 -28707 -0.00049527 -0.00038097 -0.00045717 1.0614e+06 2024-05-08 23:37:03,861 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.156944 Performance: 67.894 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:37:08,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 109.79 -17118 12033 -29151 -29151 -0.00060956 -0.00057146 -0.00036193 1.0616e+06 2024-05-08 23:37:25,423 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.159802 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:37:30,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 111.19 -17130 12187 -29316 -29316 -0.00068575 -0.00020477 0.00067623 1.0619e+06 2024-05-08 23:37:46,610 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.161364 Performance: 67.899 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 23:37:50,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 109.72 -17084 12026 -29110 -29110 -0.00060003 -0.00037145 -0.00060956 1.0621e+06 2024-05-08 23:38:07,231 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.155779 Performance: 67.903 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:38:12,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 110.87 -16968 12151 -29119 -29119 -0.00064766 -0.00055241 -0.00020001 1.0623e+06 2024-05-08 23:38:28,514 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.161723 Performance: 67.905 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:38:36,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 108.94 -16972 11941 -28912 -28912 -0.00053336 -0.00053336 -0.00041907 1.0626e+06 2024-05-08 23:38:50,333 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.150299 Performance: 67.908 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:38:57,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 109.9 -17179 12045 -29224 -29224 -0.00019049 -0.00076195 -0.00045717 1.0628e+06 2024-05-08 23:39:11,985 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.157446 Performance: 67.910 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:39:17,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 109.51 -16903 12002 -28906 -28906 -0.00028573 -0.00071433 -0.0003905 1.0631e+06 2024-05-08 23:39:32,821 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.157951 Performance: 67.913 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:39:39,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 110.02 -16943 12059 -29002 -29002 -0.00041907 -0.0007429 -0.00011429 1.0633e+06 2024-05-08 23:39:54,677 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.148556 Performance: 67.915 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:39:59,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 109.17 -17191 11965 -29156 -29156 -0.00064766 -0.0006667 -0.00076195 1.0636e+06 2024-05-08 23:40:16,604 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.147049 Performance: 67.917 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 23:40:22,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 109.74 -17099 12028 -29127 -29127 -0.00068575 -0.00065242 0.00052384 1.0638e+06 2024-05-08 23:40:37,472 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.147152 Performance: 67.920 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:40:46,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 110.82 -16900 12146 -29046 -29046 -0.00043812 -0.000781 0.0003524 1.0641e+06 2024-05-08 23:41:02,832 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.152527 Performance: 67.920 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:41:08,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 108.94 -17139 11940 -29078 -29078 -0.00071433 -0.00083814 0.00020954 1.0644e+06 2024-05-08 23:41:25,554 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.158542 Performance: 67.922 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:41:30,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 110.65 -16874 12128 -29002 -29002 -0.00089529 -0.00060956 -0.00053336 1.0646e+06 2024-05-08 23:41:47,462 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.152151 Performance: 67.924 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:41:52,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 110.49 -17082 12110 -29192 -29192 -0.00027621 -0.00045717 -0.00091434 1.0649e+06 2024-05-08 23:42:07,960 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.152859 Performance: 67.928 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:42:13,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 109.99 -17170 12055 -29225 -29225 -0.00064766 -0.00043812 0.00020001 1.0651e+06 2024-05-08 23:42:29,225 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.156794 Performance: 67.930 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:42:35,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 109.58 -17136 12010 -29146 -29146 -0.00090481 0.00060956 -0.00011429 1.0654e+06 2024-05-08 23:42:50,519 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.152871 Performance: 67.933 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:42:56,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 109.38 -16934 11988 -28922 -28922 -0.00033335 -0.00059051 -0.00080005 1.0657e+06 2024-05-08 23:43:11,804 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.141681 Performance: 67.936 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 23:43:17,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 109.87 -17196 12042 -29238 -29238 -0.00034288 -0.00030478 0.00034288 1.0659e+06 2024-05-08 23:43:32,689 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.141949 Performance: 67.939 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:43:37,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 110.74 -16847 12137 -28985 -28985 -0.00034288 -0.00083814 -0.00015239 1.0662e+06 2024-05-08 23:43:52,856 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.154690 Performance: 67.942 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:43:57,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 108.85 -17044 11930 -28974 -28974 -0.00049527 -0.0007429 -0.00030478 1.0665e+06 2024-05-08 23:44:14,860 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.154700 Performance: 67.944 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:44:22,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 108.64 -17329 11907 -29236 -29236 -0.00049527 -0.00072385 0.00072385 1.0667e+06 2024-05-08 23:44:37,929 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.157723 Performance: 67.946 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:44:47,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 111.26 -16903 12195 -29097 -29097 -0.00051431 -0.00076195 -0.00053336 1.0669e+06 2024-05-08 23:45:02,712 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.156704 Performance: 67.946 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:45:08,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 109.08 -17295 11955 -29250 -29250 -0.00048574 -0.00013334 0 1.0672e+06 2024-05-08 23:45:25,160 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.157329 Performance: 67.948 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:45:31,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 110.52 -17108 12113 -29221 -29221 -0.00038097 -0.00080005 -0.00022858 1.0674e+06 2024-05-08 23:45:46,822 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.160015 Performance: 67.950 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:45:55,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 108.34 -17134 11874 -29008 -29008 -0.00068575 -0.00041907 0.00011429 1.0677e+06 2024-05-08 23:46:10,808 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.152033 Performance: 67.951 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 23:46:17,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 109.17 -17368 11966 -29333 -29333 -0.00055241 -0.00040002 1.9049e-05 1.0679e+06 2024-05-08 23:46:32,362 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.151297 Performance: 67.954 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:46:37,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 108.93 -17190 11939 -29129 -29129 -0.00053336 -0.0003905 -0.00083814 1.0682e+06 2024-05-08 23:46:52,962 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.155469 Performance: 67.957 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:47:02,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 109.02 -17283 11949 -29232 -29232 -0.00064766 0.00022858 0.00022858 1.0685e+06 2024-05-08 23:47:17,397 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.145324 Performance: 67.958 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:47:23,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 109.89 -17255 12044 -29299 -29299 -0.00068575 -0.00057146 0 1.0687e+06 2024-05-08 23:47:38,425 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.151909 Performance: 67.960 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:47:45,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 109.68 -17442 12021 -29463 -29463 -0.00034288 -0.00090481 -0.00049527 1.069e+06 2024-05-08 23:48:00,471 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.150312 Performance: 67.962 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:48:10,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 111.25 -16996 12193 -29188 -29188 -0.00062861 -0.0004905 0.00020954 1.0692e+06 2024-05-08 23:48:25,139 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.165343 Performance: 67.963 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:48:38,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 112.41 -16854 12320 -29174 -29174 -0.00040002 -0.00055241 0 1.0695e+06 2024-05-08 23:48:53,546 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.162850 Performance: 67.961 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:49:00,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 109.33 -17025 11982 -29007 -29007 -0.00055241 -0.00026668 -0.00030002 1.0697e+06 2024-05-08 23:49:17,359 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.168414 Performance: 67.962 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:49:24,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 109.8 -17137 12034 -29171 -29171 -0.00062861 -0.00043812 0.00047622 1.07e+06 2024-05-08 23:49:39,844 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.162883 Performance: 67.964 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:49:45,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 109.99 -17131 12056 -29186 -29186 -0.00062861 -0.00030478 -0.00033335 1.0702e+06 2024-05-08 23:50:00,633 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.155142 Performance: 67.967 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:50:08,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 108.77 -17105 11921 -29027 -29027 -0.00076195 -0.00076195 0.00049527 1.0705e+06 2024-05-08 23:50:24,390 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.157770 Performance: 67.968 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 23:50:29,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 109.55 -17160 12006 -29166 -29166 -0.00041907 -0.00034288 -0.00034288 1.0707e+06 2024-05-08 23:50:43,658 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.155884 Performance: 67.972 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:50:55,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 110.18 -17112 12076 -29188 -29188 -0.00045717 -0.0007048 0 1.071e+06 2024-05-08 23:51:10,455 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.151198 Performance: 67.971 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:51:17,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 109.94 -16744 12050 -28794 -28794 -7.6195e-05 -0.00026668 0.00022858 1.0713e+06 2024-05-08 23:51:33,920 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.147380 Performance: 67.972 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:51:39,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 109.01 -17028 11947 -28975 -28975 -0.00055241 -0.00064766 -0.00040002 1.0715e+06 2024-05-08 23:51:55,028 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.168389 Performance: 67.975 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:52:01,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 110.39 -16946 12098 -29044 -29044 -0.00036193 -0.00053336 0.00034288 1.0718e+06 2024-05-08 23:52:16,387 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.164303 Performance: 67.978 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:52:24,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 108.09 -17310 11847 -29157 -29157 -0.00059051 -0.00085719 -0.00019049 1.0721e+06 2024-05-08 23:52:39,792 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.160491 Performance: 67.979 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:52:46,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 110.29 -16797 12088 -28885 -28885 -0.00022858 -0.00041431 0.00015239 1.0723e+06 2024-05-08 23:53:02,651 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.154840 Performance: 67.981 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:53:07,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 111.02 -16827 12168 -28995 -28995 -0.00053336 -0.00095243 0.00022858 1.0726e+06 2024-05-08 23:53:24,462 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.154549 Performance: 67.983 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:53:31,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 110.61 -16803 12123 -28926 -28926 -0.00045241 -0.00053336 -0.00022858 1.0728e+06 2024-05-08 23:53:47,016 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.163124 Performance: 67.985 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:53:53,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 110.77 -16760 12141 -28901 -28901 -0.00063813 -0.00068575 0.00044764 1.0731e+06 2024-05-08 23:54:08,852 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.152428 Performance: 67.987 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 23:54:15,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 110.74 -16782 12138 -28920 -28920 -0.00015239 -0.00041907 -5.7146e-05 1.0734e+06 2024-05-08 23:54:31,157 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.151165 Performance: 67.989 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:54:36,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 110.81 -16860 12145 -29005 -29005 -0.00050479 -0.00064766 0.00019049 1.0736e+06 2024-05-08 23:54:54,358 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.145780 Performance: 67.990 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:55:03,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 110.89 -16885 12153 -29038 -29038 -0.00053336 -0.0010286 -0.00047622 1.0739e+06 2024-05-08 23:55:19,092 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.161024 Performance: 67.991 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:55:23,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 110.87 -16923 12151 -29074 -29074 1.9049e-05 -0.00060956 0.00017144 1.0741e+06 2024-05-08 23:55:40,504 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.147287 Performance: 67.993 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:55:49,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 110.27 -17232 12086 -29318 -29318 -0.00046669 -0.0010667 0 1.0743e+06 2024-05-08 23:56:07,244 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.154802 Performance: 67.993 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:56:14,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 110.14 -17149 12071 -29220 -29220 -0.00055241 -0.00060956 -0.0007048 1.0746e+06 2024-05-08 23:56:29,835 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.154360 Performance: 67.994 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:56:35,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 110.76 -17208 12139 -29347 -29347 -0.00047622 -0.00074528 -0.00030478 1.0748e+06 2024-05-08 23:56:51,281 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.164259 Performance: 67.997 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:56:57,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 108.66 -17052 11910 -28961 -28961 -0.00026668 -0.00041907 -0.00018096 1.0751e+06 2024-05-08 23:57:12,758 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.160133 Performance: 67.999 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:57:16,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 109.19 -17449 11968 -29417 -29417 -0.00076195 -0.0006667 0.00038097 1.0753e+06 2024-05-08 23:57:33,717 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.156331 Performance: 68.002 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:57:39,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 109.88 -17310 12043 -29353 -29353 -0.00070956 -0.00045717 -0.00034288 1.0756e+06 2024-05-08 23:57:54,944 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.153245 Performance: 68.005 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 23:57:59,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 110.07 -17330 12064 -29394 -29394 -0.0007048 -0.00032383 -0.00038097 1.0758e+06 2024-05-08 23:58:16,907 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.157731 Performance: 68.007 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 23:58:23,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 112.26 -16909 12304 -29213 -29213 -0.00041907 -0.00055241 -0.00034288 1.0761e+06 2024-05-08 23:58:38,993 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.167011 Performance: 68.009 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 23:58:45,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 108.56 -17453 11899 -29352 -29352 -0.00054289 -0.00067147 0.00016191 1.0763e+06 2024-05-08 23:59:00,235 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.155245 Performance: 68.012 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 23:59:07,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 108.27 -17347 11867 -29214 -29214 -0.00032383 -0.00085719 -0.00045717 1.0766e+06 2024-05-08 23:59:23,449 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.156585 Performance: 68.013 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 23:59:29,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 108.55 -17251 11897 -29147 -29147 -0.00043812 -0.00064766 -0.00060956 1.0769e+06 2024-05-08 23:59:45,055 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.152922 Performance: 68.016 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 23:59:50,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 109 -17149 11947 -29095 -29095 -0.00053336 -0.00038097 -8.5719e-05 1.0771e+06 2024-05-09 00:00:06,408 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.157832 Performance: 68.018 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:00:16,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 110.44 -17124 12105 -29229 -29229 -0.00072385 -0.00068575 0.00028573 1.0774e+06 2024-05-09 00:00:30,464 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.143353 Performance: 68.019 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:00:37,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 109.58 -17094 12011 -29104 -29104 -0.00072385 -0.00051431 -0.00032383 1.0776e+06 2024-05-09 00:00:53,380 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.149069 Performance: 68.021 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:01:03,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 109.01 -17019 11947 -28966 -28966 -0.00049527 -0.00049527 0 1.0779e+06 2024-05-09 00:01:20,248 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.156953 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:01:25,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 109.96 -17074 12051 -29125 -29125 -0.0007048 -0.00064766 -0.00030478 1.0782e+06 2024-05-09 00:01:43,498 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.135272 Performance: 68.021 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:01:52,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 110.4 -17064 12100 -29165 -29165 -0.00064766 -0.00064766 -0.00064766 1.0784e+06 2024-05-09 00:02:08,582 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.147422 Performance: 68.021 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:02:15,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 109.84 -17057 12039 -29096 -29096 -0.00040955 -0.00072385 -0.00041907 1.0787e+06 2024-05-09 00:02:31,648 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.148290 Performance: 68.023 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:02:44,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 109.85 -17005 12040 -29045 -29045 -0.00047622 -0.00071433 0.00038097 1.0789e+06 2024-05-09 00:03:00,726 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.150742 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:03:11,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 110.78 -17020 12142 -29161 -29161 -0.00049527 -0.00030478 -0.00034288 1.0791e+06 2024-05-09 00:03:27,483 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.158725 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:03:32,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 109.89 -17098 12044 -29142 -29142 -0.00043812 -0.00083814 7.6195e-05 1.0794e+06 2024-05-09 00:03:48,647 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.163164 Performance: 68.022 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:03:54,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 110.74 -17001 12137 -29138 -29138 -0.00049527 -0.00025716 -0.00068575 1.0796e+06 2024-05-09 00:04:09,369 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.150193 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:04:15,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 109.68 -16949 12021 -28970 -28970 -0.00083814 -0.00023335 -0.00049527 1.0799e+06 2024-05-09 00:04:32,662 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.158733 Performance: 68.027 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:04:46,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 108.96 -17043 11942 -28985 -28985 -0.00041907 -0.00051431 -0.00011429 1.0801e+06 2024-05-09 00:05:03,220 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.146902 Performance: 68.023 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:05:09,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 110.34 -17213 12094 -29307 -29307 -0.0006667 -0.00068575 -0.00034288 1.0804e+06 2024-05-09 00:05:25,735 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.159228 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:05:32,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 108.77 -16981 11921 -28903 -28903 -0.00060956 -0.00055241 -0.00030478 1.0806e+06 2024-05-09 00:05:48,210 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.160847 Performance: 68.027 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:05:54,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 111.13 -16822 12180 -29001 -29001 3.8097e-05 -0.00067623 -0.00019049 1.0809e+06 2024-05-09 00:06:11,246 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.159280 Performance: 68.028 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:06:19,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 110.06 -16940 12063 -29002 -29002 -0.00031907 -0.00064766 0.00011429 1.0812e+06 2024-05-09 00:06:36,270 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.153284 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:06:43,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 110.26 -17188 12084 -29272 -29272 -0.00015239 -0.00068575 0.00028573 1.0814e+06 2024-05-09 00:06:59,322 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.164343 Performance: 68.030 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:07:03,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 108.42 -17493 11883 -29376 -29376 -0.00068575 -0.00092386 -0.00026668 1.0816e+06 2024-05-09 00:07:20,948 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.164543 Performance: 68.033 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:07:28,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 110.26 -17064 12085 -29149 -29149 -0.0006667 -0.00087624 -0.00019049 1.0819e+06 2024-05-09 00:07:44,012 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.159204 Performance: 68.034 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:08:16,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 110.92 -16890 12157 -29048 -29048 -0.00053336 -0.00072385 -0.00034288 1.0822e+06 2024-05-09 00:08:32,060 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.151851 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:08:41,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 111.08 -16877 12175 -29052 -29052 -0.00083814 -0.0011239 -0.00057146 1.0824e+06 2024-05-09 00:08:57,101 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.148985 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:09:02,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 107.71 -17208 11806 -29014 -29014 -0.00052384 -0.0004286 0.00041907 1.0827e+06 2024-05-09 00:09:18,304 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.154546 Performance: 68.023 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:09:24,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 108.42 -17237 11883 -29119 -29119 -0.00076195 -0.00036193 -0.00019049 1.0829e+06 2024-05-09 00:09:40,122 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.148382 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:09:47,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 109.12 -17080 11960 -29040 -29040 -0.00080005 -0.00064766 -4.7622e-05 1.0832e+06 2024-05-09 00:10:03,422 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.154164 Performance: 68.026 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:10:10,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 109.56 -17138 12008 -29146 -29146 -0.00049527 -0.00019049 0.00030478 1.0834e+06 2024-05-09 00:10:26,536 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.157776 Performance: 68.028 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:10:33,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 111.02 -17034 12168 -29203 -29203 -0.00060956 -0.00057622 0.00030478 1.0837e+06 2024-05-09 00:10:49,539 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.146306 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:11:06,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 108.24 -17309 11863 -29172 -29172 -0.00032383 -0.00053336 1.4287e-05 1.0839e+06 2024-05-09 00:11:21,172 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.137895 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:11:32,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 109.52 -16948 12004 -28952 -28952 -0.00064766 -0.00045717 0.00024763 1.0842e+06 2024-05-09 00:11:57,288 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.153808 Performance: 68.018 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:12:04,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 109.91 -17019 12046 -29065 -29065 -0.00045717 -0.00043812 0.00034288 1.0844e+06 2024-05-09 00:12:19,958 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.150527 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:12:26,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 109.47 -16954 11998 -28952 -28952 -0.0007048 -0.00060956 -0.00038097 1.0847e+06 2024-05-09 00:12:42,198 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.146084 Performance: 68.022 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 00:12:47,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 109.65 -17259 12018 -29277 -29277 -0.00062861 -0.00064766 -0.00023811 1.085e+06 2024-05-09 00:13:04,368 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.144092 Performance: 68.024 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:13:10,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 110.08 -17146 12065 -29211 -29211 -0.00032383 -0.00072385 0.00038097 1.0853e+06 2024-05-09 00:13:27,006 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.150428 Performance: 68.026 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:13:31,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 109.43 -17232 11993 -29226 -29226 -0.00049527 -0.00059051 -0.00043812 1.0855e+06 2024-05-09 00:13:48,361 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.154061 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:13:53,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 110.49 -17191 12110 -29301 -29301 -0.00015239 -0.00064766 7.6195e-05 1.0858e+06 2024-05-09 00:14:09,503 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.143178 Performance: 68.031 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:14:17,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 111.28 -16815 12196 -29011 -29011 -0.00057146 -0.00076195 -0.00011429 1.0861e+06 2024-05-09 00:14:33,182 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.149397 Performance: 68.032 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:14:43,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 112.5 -17223 12330 -29552 -29552 -0.00046669 -0.00033335 -0.00026668 1.0863e+06 2024-05-09 00:14:59,151 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.140582 Performance: 68.032 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:15:04,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 108.94 -17136 11940 -29075 -29075 -0.00064766 -0.00094291 -0.00041907 1.0866e+06 2024-05-09 00:15:20,767 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.143153 Performance: 68.034 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:15:24,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 109.23 -17181 11972 -29152 -29152 -0.00041907 -0.00076195 0.00068575 1.0868e+06 2024-05-09 00:15:42,259 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.142705 Performance: 68.037 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:15:48,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 107.82 -17189 11817 -29006 -29006 -0.00051908 -7.6195e-05 -0.00030478 1.0871e+06 2024-05-09 00:16:04,042 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.142299 Performance: 68.039 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 00:16:10,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 110.73 -16904 12136 -29040 -29040 -0.00064766 -0.00064766 0.00015239 1.0874e+06 2024-05-09 00:16:26,434 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.144031 Performance: 68.041 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:16:33,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 109.75 -16883 12028 -28911 -28911 -0.00016191 -0.00037621 -0.00011429 1.0876e+06 2024-05-09 00:16:49,621 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.148494 Performance: 68.042 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:16:55,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 109.52 -16870 12003 -28873 -28873 -0.00045717 -0.00056194 0.00020954 1.0878e+06 2024-05-09 00:17:11,479 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.149192 Performance: 68.045 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:17:18,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 108.87 -16983 11933 -28916 -28916 -0.00062861 -0.00087624 0.00015239 1.0881e+06 2024-05-09 00:17:33,753 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.151216 Performance: 68.047 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:17:39,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 110.59 -16929 12121 -29050 -29050 -0.0006667 -0.00036193 -0.00026668 1.0883e+06 2024-05-09 00:17:55,031 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.135671 Performance: 68.049 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:18:04,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 109.77 -16884 12031 -28916 -28916 -0.00065718 -0.00047622 -0.00024763 1.0886e+06 2024-05-09 00:18:19,106 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.139388 Performance: 68.050 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:18:28,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 109.95 -17237 12050 -29288 -29288 -0.00051431 -0.00010477 0.00022858 1.0889e+06 2024-05-09 00:18:44,518 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.158102 Performance: 68.050 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:18:50,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 110.37 -16840 12097 -28937 -28937 -0.00036193 -0.00059051 9.5243e-06 1.0891e+06 2024-05-09 00:19:05,370 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.154322 Performance: 68.053 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:19:11,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 110.53 -17008 12114 -29122 -29122 -0.00038097 -0.00068575 -3.8097e-05 1.0894e+06 2024-05-09 00:19:26,895 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.147231 Performance: 68.055 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 00:19:32,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 108.74 -17206 11918 -29124 -29124 -0.00077147 -0.00060956 0.00014763 1.0896e+06 2024-05-09 00:19:48,925 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.144663 Performance: 68.057 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:19:54,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 109.77 -17164 12031 -29195 -29195 -0.00060956 -0.0003524 0.00043812 1.0899e+06 2024-05-09 00:20:11,618 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.148485 Performance: 68.059 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:20:17,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 109.63 -17158 12016 -29174 -29174 -0.00034288 -0.00038097 -0.00030478 1.0902e+06 2024-05-09 00:20:33,763 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.155120 Performance: 68.061 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:20:39,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 111.07 -16914 12174 -29088 -29088 -0.00032383 -0.00073337 -0.00019049 1.0904e+06 2024-05-09 00:20:55,348 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.153589 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:21:03,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 110.86 -16755 12150 -28905 -28905 -0.0007429 -0.00045717 -7.6195e-05 1.0907e+06 2024-05-09 00:21:19,659 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.151066 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:21:30,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 109.84 -16902 12039 -28941 -28941 -0.00091434 -0.00030478 0.00030478 1.0909e+06 2024-05-09 00:21:45,440 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.154596 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:21:50,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 111.06 -16720 12173 -28893 -28893 -0.0003143 -0.00068575 3.8097e-05 1.0912e+06 2024-05-09 00:22:06,909 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.160272 Performance: 68.066 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:22:13,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 111.87 -16994 12261 -29255 -29255 -0.00065718 -0.00059051 -0.00028573 1.0914e+06 2024-05-09 00:22:28,183 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.157961 Performance: 68.069 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:22:34,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 111.24 -17097 12192 -29290 -29290 -0.00038097 -0.0010286 -0.00011429 1.0917e+06 2024-05-09 00:22:49,303 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.159554 Performance: 68.072 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:22:54,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 109.61 -16976 12014 -28990 -28990 -0.00032383 -0.00030478 0.00019049 1.092e+06 2024-05-09 00:23:10,138 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.160629 Performance: 68.075 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 00:23:15,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 110.54 -17012 12116 -29128 -29128 -0.00068575 -0.00068575 0.00049527 1.0922e+06 2024-05-09 00:23:30,968 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.157631 Performance: 68.077 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 00:23:35,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 110.63 -16835 12126 -28961 -28961 -0.00053336 -0.00087624 -0.00015239 1.0925e+06 2024-05-09 00:23:52,643 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.164747 Performance: 68.080 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 00:23:58,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 108.72 -17351 11915 -29267 -29267 -0.00061908 -0.00085719 0.00038097 1.0927e+06 2024-05-09 00:24:14,155 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.155624 Performance: 68.082 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 00:24:21,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 108.33 -16998 11873 -28872 -28872 -0.00059051 -0.00062861 0.00030478 1.093e+06 2024-05-09 00:24:37,195 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.161066 Performance: 68.084 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 00:24:43,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 110.88 -16790 12153 -28942 -28942 -0.0003143 -0.00077147 0.00080005 1.0932e+06 2024-05-09 00:24:58,358 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.153810 Performance: 68.086 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 00:25:02,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 111.41 -17248 12211 -29459 -29459 -0.00045717 -0.00038097 0.00060956 1.0934e+06 2024-05-09 00:25:19,917 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.150363 Performance: 68.089 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 00:25:27,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 108.34 -16997 11874 -28871 -28871 -0.00047622 -0.00030002 0.00016191 1.0937e+06 2024-05-09 00:25:41,950 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.136172 Performance: 68.091 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 00:25:45,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 111.06 -16687 12172 -28859 -28859 -0.00057146 -0.00034288 0.00022858 1.094e+06 2024-05-09 00:26:03,307 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.151959 Performance: 68.093 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:26:09,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 109.86 -17031 12041 -29072 -29072 -0.00049527 -0.000781 0.00043812 1.0942e+06 2024-05-09 00:26:26,684 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.154114 Performance: 68.095 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:26:33,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 110.61 -16791 12123 -28915 -28915 -0.00045717 -0.00072385 0.00045717 1.0945e+06 2024-05-09 00:26:49,131 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.152315 Performance: 68.096 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:26:54,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 109.11 -17315 11959 -29274 -29274 -0.00048574 -0.00041907 -0.00022858 1.0948e+06 2024-05-09 00:27:10,862 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.150319 Performance: 68.099 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:27:16,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 109.47 -17176 11998 -29174 -29174 -0.00055241 -0.00045717 0.00034288 1.095e+06 2024-05-09 00:27:32,275 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.148723 Performance: 68.101 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:27:36,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 107.56 -17568 11789 -29357 -29357 -0.00064766 -0.00063337 0.00025716 1.0953e+06 2024-05-09 00:27:53,687 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.147696 Performance: 68.104 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:27:59,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 109.69 -17015 12022 -29037 -29037 1.9049e-05 -0.00087624 0.00028573 1.0956e+06 2024-05-09 00:28:15,024 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.142501 Performance: 68.106 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:28:21,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 110.18 -16686 12076 -28761 -28761 -0.00026668 -0.00055241 0.00024763 1.0959e+06 2024-05-09 00:28:37,000 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.143860 Performance: 68.108 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 00:28:43,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 110.29 -16852 12088 -28940 -28940 -0.00025716 -0.00060956 0.00022858 1.0962e+06 2024-05-09 00:28:59,018 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.141373 Performance: 68.110 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:29:04,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 110.08 -16895 12065 -28960 -28960 0.00045717 -0.00034288 0.00044764 1.0964e+06 2024-05-09 00:29:20,675 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.136336 Performance: 68.113 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:29:27,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 110.45 -17003 12105 -29108 -29108 -0.00051431 -0.00068575 -0.00059051 1.0967e+06 2024-05-09 00:29:43,556 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.138135 Performance: 68.114 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:29:49,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 110.48 -17056 12109 -29165 -29165 -0.00038097 -0.00087624 -0.00036193 1.097e+06 2024-05-09 00:30:05,180 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.137449 Performance: 68.117 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:30:10,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 109.19 -17056 11968 -29024 -29024 -0.00072385 -0.00064766 0.00022858 1.0972e+06 2024-05-09 00:30:27,069 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.151627 Performance: 68.119 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:30:34,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 109.05 -17079 11952 -29031 -29031 -0.00055241 -0.00091434 0.00030478 1.0975e+06 2024-05-09 00:30:49,776 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.159631 Performance: 68.120 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:30:55,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 108.22 -17207 11861 -29068 -29068 -0.00072385 -0.00060956 -0.00060956 1.0977e+06 2024-05-09 00:31:10,918 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.155780 Performance: 68.123 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:31:18,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 112.32 -17103 12310 -29413 -29413 -0.00083814 -0.00068575 -0.00030478 1.0979e+06 2024-05-09 00:31:37,675 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.153532 Performance: 68.122 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:31:45,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 110.84 -16846 12148 -28994 -28994 -0.0003524 -0.00038097 0.00022858 1.0982e+06 2024-05-09 00:32:01,796 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.148518 Performance: 68.123 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:32:07,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 110.21 -16986 12080 -29066 -29066 -0.00041907 -0.00059051 0.00026668 1.0984e+06 2024-05-09 00:32:23,417 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.152482 Performance: 68.125 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 00:32:29,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 108.54 -17358 11896 -29254 -29254 -0.00068575 -0.0003524 0.00057146 1.0987e+06 2024-05-09 00:32:45,367 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.154206 Performance: 68.128 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:32:54,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 110.68 -16916 12131 -29047 -29047 -0.00051431 -0.00015239 0.00040002 1.0989e+06 2024-05-09 00:33:10,011 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.152352 Performance: 68.128 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:33:16,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 109.84 -17100 12039 -29139 -29139 -0.00041907 -0.00072385 -0.00038097 1.0991e+06 2024-05-09 00:33:31,866 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.149204 Performance: 68.130 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:33:39,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 112.39 -16907 12318 -29225 -29225 -0.00043812 -0.00080005 -0.00022858 1.0993e+06 2024-05-09 00:33:55,672 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.160298 Performance: 68.131 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:34:04,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 110.18 -17117 12076 -29193 -29193 -0.00027621 -0.00080481 -0.00040478 1.0996e+06 2024-05-09 00:34:19,215 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.155699 Performance: 68.132 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:34:26,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 110.48 -17062 12109 -29171 -29171 -0.00015239 -0.00067623 0.00015239 1.0998e+06 2024-05-09 00:34:41,767 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.152621 Performance: 68.134 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:34:54,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 108.95 -17141 11941 -29083 -29083 -0.00041907 -0.00075242 -0.00047622 1.1e+06 2024-05-09 00:35:10,216 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.152664 Performance: 68.132 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:35:16,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 108.71 -17295 11914 -29210 -29210 -0.00060956 0.00060956 -0.00043812 1.1003e+06 2024-05-09 00:35:31,703 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.155280 Performance: 68.135 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:35:40,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 109.81 -17205 12035 -29240 -29240 0.00030478 -0.0003524 -0.00072385 1.1005e+06 2024-05-09 00:35:56,322 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.155388 Performance: 68.135 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:36:01,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 109.52 -17063 12003 -29066 -29066 -3.8097e-05 -0.0009191 0.00034288 1.1008e+06 2024-05-09 00:36:18,053 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.159618 Performance: 68.137 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:36:23,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 108.7 -17694 11914 -29608 -29608 -0.00037145 -0.00087624 -0.00019049 1.101e+06 2024-05-09 00:36:39,565 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.152527 Performance: 68.140 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:36:43,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 108.86 -17225 11932 -29157 -29157 7.6195e-05 -0.00055241 3.8097e-05 1.1013e+06 2024-05-09 00:37:00,481 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.152676 Performance: 68.142 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 00:37:06,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 109.92 -17055 12047 -29103 -29103 -9.5243e-05 -0.00053336 0.00045717 1.1016e+06 2024-05-09 00:37:22,191 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.153329 Performance: 68.145 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:37:28,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 109.64 -16857 12017 -28874 -28874 -0.00038097 -0.00065718 -0.00014287 1.1019e+06 2024-05-09 00:37:43,497 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.150499 Performance: 68.147 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:37:49,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 110.7 -17146 12133 -29279 -29279 -0.00030478 -0.00077147 -0.00030954 1.1021e+06 2024-05-09 00:38:05,329 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.153686 Performance: 68.149 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:38:11,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 109.62 -17174 12015 -29189 -29189 -0.00038097 -0.00068575 0.00022858 1.1023e+06 2024-05-09 00:38:27,041 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.149304 Performance: 68.152 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:38:33,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 110.94 -17070 12159 -29228 -29228 -0.0004286 -0.0007429 0.00022858 1.1025e+06 2024-05-09 00:38:48,921 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.158578 Performance: 68.154 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:38:54,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 110.65 -16885 12128 -29013 -29013 -0.00053336 -0.00076195 0.00013334 1.1028e+06 2024-05-09 00:39:09,506 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.146823 Performance: 68.157 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:39:15,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 110.85 -16756 12149 -28905 -28905 -0.00011429 -0.00057146 7.6195e-05 1.1031e+06 2024-05-09 00:39:30,130 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.149977 Performance: 68.160 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 00:39:37,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 109.8 -16822 12034 -28856 -28856 -0.0006667 -0.00068575 0.00049527 1.1033e+06 2024-05-09 00:39:53,448 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.153047 Performance: 68.161 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:40:00,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 112.53 -16474 12334 -28807 -28807 -0.00057146 -0.00019049 -0.00019049 1.1036e+06 2024-05-09 00:40:15,853 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.165791 Performance: 68.163 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:40:23,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 110.65 -17026 12127 -29152 -29152 -0.00038097 -0.00051431 -6.667e-05 1.1038e+06 2024-05-09 00:40:38,689 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.163869 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:40:44,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 110.59 -16883 12121 -29004 -29004 -0.00055241 -0.00046669 0.00024763 1.1041e+06 2024-05-09 00:41:01,971 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.150757 Performance: 68.166 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:41:08,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 110.26 -17084 12084 -29168 -29168 -0.00083814 -0.00062861 0.00060956 1.1043e+06 2024-05-09 00:41:25,040 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.158874 Performance: 68.167 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:41:38,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 108.37 -16970 11878 -28847 -28847 -0.00068575 -0.0007429 0.0007048 1.1046e+06 2024-05-09 00:41:53,542 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.155793 Performance: 68.165 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:42:05,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 111.13 -16990 12180 -29169 -29169 -0.00056194 -0.00038097 0.00038097 1.1048e+06 2024-05-09 00:42:21,320 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.162817 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:42:29,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 112.69 -16766 12351 -29117 -29117 -0.00077147 -0.0007429 -0.00022382 1.1051e+06 2024-05-09 00:42:43,905 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.157294 Performance: 68.165 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:42:50,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 110.85 -17045 12149 -29194 -29194 -0.00060956 -0.00076195 -0.00049527 1.1053e+06 2024-05-09 00:43:05,521 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.148729 Performance: 68.168 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:43:11,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 109.51 -17175 12003 -29178 -29178 -0.00053336 -0.00060956 -0.00036193 1.1056e+06 2024-05-09 00:43:26,410 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.144133 Performance: 68.170 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:43:33,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 109.09 -17182 11956 -29139 -29139 -0.00089529 -0.00076195 0.00016191 1.1058e+06 2024-05-09 00:43:49,399 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.156507 Performance: 68.172 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:43:56,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 108.95 -17184 11942 -29126 -29126 -0.00055241 -0.00034288 0.00053336 1.1061e+06 2024-05-09 00:44:11,820 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.157156 Performance: 68.174 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:44:18,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 109.5 -17303 12001 -29304 -29304 -0.00068575 -0.00058099 0.00022858 1.1063e+06 2024-05-09 00:44:33,510 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.153695 Performance: 68.176 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:44:41,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 109.64 -17170 12016 -29187 -29187 -0.00055241 -0.00053336 0.0007429 1.1066e+06 2024-05-09 00:44:57,720 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.159512 Performance: 68.177 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 00:45:03,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 110.4 -16987 12100 -29087 -29087 -0.00064766 -0.00034288 0.0006667 1.1068e+06 2024-05-09 00:45:18,586 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.150835 Performance: 68.180 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:45:24,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 111.5 -17208 12220 -29428 -29428 -0.00049527 -0.00087624 0.00041907 1.1071e+06 2024-05-09 00:45:40,210 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.156451 Performance: 68.182 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:45:49,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 110.41 -17049 12101 -29149 -29149 -0.00030478 -0.00038097 0.00026668 1.1073e+06 2024-05-09 00:46:05,071 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.168753 Performance: 68.182 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:46:10,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 110.12 -17205 12070 -29274 -29274 -0.00022858 -0.00049527 0.0007048 1.1076e+06 2024-05-09 00:46:26,585 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.167854 Performance: 68.185 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:46:31,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 110.41 -17282 12101 -29384 -29384 -0.00072385 -0.00083814 0.00025716 1.1078e+06 2024-05-09 00:46:46,846 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.156008 Performance: 68.188 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:46:51,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 110.47 -16956 12108 -29064 -29064 -0.00049527 -0.00056194 0.00051431 1.1082e+06 2024-05-09 00:47:07,475 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.149580 Performance: 68.191 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:47:12,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 108.98 -17191 11944 -29135 -29135 -0.00045717 -0.00019049 0.00038097 1.1084e+06 2024-05-09 00:47:28,636 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.159185 Performance: 68.193 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 00:47:34,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 109.66 -17107 12018 -29126 -29126 -0.00038097 -0.00076195 0.00036669 1.1086e+06 2024-05-09 00:47:49,445 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.151662 Performance: 68.196 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:47:54,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 109.92 -16965 12048 -29012 -29012 -0.00081909 -0.00080005 -0.00053336 1.1088e+06 2024-05-09 00:48:11,702 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.157423 Performance: 68.198 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:48:17,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 108.02 -17160 11839 -28999 -28999 -0.00060956 -0.00055241 0.00032383 1.1091e+06 2024-05-09 00:48:32,117 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.158897 Performance: 68.201 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:48:37,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 109.63 -17105 12016 -29120 -29120 -0.0003143 -0.00091434 0.00028573 1.1093e+06 2024-05-09 00:48:53,106 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.149715 Performance: 68.204 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:48:59,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 110.43 -17204 12103 -29307 -29307 -0.00053336 -0.00072385 -0.00028573 1.1096e+06 2024-05-09 00:49:14,895 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.152193 Performance: 68.206 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:49:21,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 109.59 -17343 12011 -29354 -29354 -0.00044764 -0.00072385 0.00029525 1.1098e+06 2024-05-09 00:49:37,141 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.146979 Performance: 68.208 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:49:43,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 111.83 -16978 12257 -29235 -29235 -0.00034288 -0.00049527 -0.00032383 1.11e+06 2024-05-09 00:49:58,759 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.157923 Performance: 68.210 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:50:02,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 110.82 -16956 12146 -29102 -29102 -0.00085719 -0.00068575 0.0007048 1.1103e+06 2024-05-09 00:50:22,526 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.165183 Performance: 68.211 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:50:31,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 109.23 -17012 11972 -28984 -28984 -0.00049527 -0.00048574 0.00028573 1.1106e+06 2024-05-09 00:50:47,028 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.151691 Performance: 68.212 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 00:50:51,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 110.4 -17220 12100 -29320 -29320 -0.00076195 -0.00082862 0.00034288 1.1108e+06 2024-05-09 00:51:07,614 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.170568 Performance: 68.215 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:51:12,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 108.91 -17086 11936 -29022 -29022 -0.00079052 -0.00095243 -0.00014287 1.1111e+06 2024-05-09 00:51:28,281 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.158976 Performance: 68.217 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:51:35,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 108.59 -17463 11901 -29364 -29364 -0.00022858 -0.00068575 0.00028573 1.1113e+06 2024-05-09 00:51:53,232 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.166625 Performance: 68.218 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:52:04,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 110.24 -17027 12083 -29109 -29109 -0.00043812 -0.00053336 -0.00022858 1.1116e+06 2024-05-09 00:52:19,695 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.154737 Performance: 68.217 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:52:25,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 108.89 -17126 11935 -29061 -29061 -0.00036193 -0.00057146 -3.8097e-05 1.1119e+06 2024-05-09 00:52:41,606 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.156947 Performance: 68.219 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:52:49,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 110.71 -16940 12134 -29074 -29074 -0.00045717 -0.000781 -3.8097e-05 1.1122e+06 2024-05-09 00:53:05,525 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.162277 Performance: 68.220 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:53:11,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 110.21 -17008 12079 -29087 -29087 -0.00055241 -0.00028573 0.00030478 1.1124e+06 2024-05-09 00:53:27,258 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.167103 Performance: 68.222 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:53:32,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 111.33 -16886 12201 -29087 -29087 -0.00024763 -0.00057146 0.00041907 1.1127e+06 2024-05-09 00:53:48,131 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.169344 Performance: 68.225 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:53:52,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 111.48 -16917 12218 -29135 -29135 -0.00022858 -0.0004905 0.00026668 1.1129e+06 2024-05-09 00:54:09,221 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.168506 Performance: 68.228 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:54:16,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 111.67 -16744 12239 -28983 -28983 -0.00024763 -0.00059051 0.00053336 1.1132e+06 2024-05-09 00:54:31,147 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.168051 Performance: 68.230 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 00:54:34,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 109.97 -17012 12052 -29064 -29064 -0.00049527 -0.00080005 6.667e-05 1.1135e+06 2024-05-09 00:54:50,863 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.158441 Performance: 68.233 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:54:56,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 108.73 -17317 11917 -29234 -29234 -0.00021906 -0.00091434 -0.00030478 1.1137e+06 2024-05-09 00:55:11,787 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.169012 Performance: 68.236 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:55:15,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 110.74 -16802 12137 -28939 -28939 -0.00060956 -0.00015239 0.00030478 1.114e+06 2024-05-09 00:55:32,337 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.156632 Performance: 68.239 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:55:36,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 110.41 -17079 12101 -29180 -29180 -0.00045717 -0.00069528 -0.00030478 1.1142e+06 2024-05-09 00:55:52,192 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.156077 Performance: 68.242 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:55:58,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 111.02 -17122 12168 -29290 -29290 -0.00053336 -0.00057146 -0.00036193 1.1145e+06 2024-05-09 00:56:13,480 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.144289 Performance: 68.245 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:56:17,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 110.7 -17256 12133 -29389 -29389 -0.00087624 -0.00068575 0.0004286 1.1147e+06 2024-05-09 00:56:34,700 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.146382 Performance: 68.247 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 00:56:40,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 111.49 -16942 12220 -29162 -29162 -0.00040955 -0.0007048 -0.00045717 1.115e+06 2024-05-09 00:56:55,518 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.138586 Performance: 68.250 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:57:02,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 110.3 -17086 12089 -29175 -29175 -0.00062861 -0.00081909 -0.00023335 1.1153e+06 2024-05-09 00:57:17,476 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.138208 Performance: 68.252 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:57:23,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 110.63 -17079 12126 -29205 -29205 -0.00046669 -0.0010858 0.0003143 1.1155e+06 2024-05-09 00:57:39,759 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.151394 Performance: 68.254 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:57:45,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 108.84 -17217 11929 -29146 -29146 -0.00063813 -0.00057146 0.00034288 1.1159e+06 2024-05-09 00:58:01,190 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.139175 Performance: 68.256 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:58:06,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 110.05 -17041 12062 -29102 -29102 -0.00041907 -0.00053336 -0.00019049 1.1161e+06 2024-05-09 00:58:22,171 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.147745 Performance: 68.259 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:58:27,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 112.15 -16901 12292 -29193 -29193 -0.0006667 -0.00043812 0.00020954 1.1163e+06 2024-05-09 00:58:43,905 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.151682 Performance: 68.261 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:58:50,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 111.93 -16947 12268 -29215 -29215 -0.00064766 -0.00041907 -0.00053336 1.1166e+06 2024-05-09 00:59:06,469 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.146353 Performance: 68.263 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-09 00:59:12,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 109.82 -17049 12036 -29085 -29085 -0.00064766 -0.00041907 -0.00036193 1.1169e+06 2024-05-09 00:59:28,757 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.153000 Performance: 68.265 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 00:59:34,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 108.47 -17236 11889 -29125 -29125 -0.00057146 -0.00053336 -0.00022858 1.1171e+06 2024-05-09 00:59:50,690 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.141696 Performance: 68.267 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 00:59:55,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 108.83 -17146 11928 -29074 -29074 -0.00068575 -0.00068575 -0.00028573 1.1174e+06 2024-05-09 01:00:10,934 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.143884 Performance: 68.270 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 01:00:16,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 109.6 -16842 12013 -28854 -28854 -0.00055241 -0.00026668 0.00036193 1.1177e+06 2024-05-09 01:00:32,550 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.156734 Performance: 68.272 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 01:00:37,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 107.92 -17371 11829 -29199 -29199 -0.00057146 -0.00057146 0.00026668 1.1179e+06 2024-05-09 01:00:53,562 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.156005 Performance: 68.275 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 01:00:58,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 109.77 -16909 12031 -28940 -28940 -0.00085719 -0.00077147 -4.7622e-05 1.1182e+06 2024-05-09 01:01:13,866 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.143288 Performance: 68.278 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 01:01:21,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 109.16 -16769 11964 -28733 -28733 0.00019049 -0.00045717 -7.6195e-05 1.1185e+06 2024-05-09 01:01:37,616 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.156352 Performance: 68.279 ns/day 0.351 hours/ns 3.951 steps/s 2024-05-09 01:01:42,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 110.69 -17061 12132 -29193 -29193 -0.00023811 -0.00050479 0.00020954 1.1186e+06 2024-05-09 01:02:00,955 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.163215 Performance: 68.280 ns/day 0.351 hours/ns 3.951 steps/s 2024-05-09 01:02:08,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 109.66 -16680 12019 -28700 -28700 0.00024763 -0.00058099 0.00030478 1.1189e+06 2024-05-09 01:02:25,459 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.159029 Performance: 68.281 ns/day 0.351 hours/ns 3.951 steps/s 2024-05-09 01:02:30,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 110.92 -17115 12157 -29272 -29272 -0.00011429 -0.00022858 0.00022858 1.1192e+06 2024-05-09 01:02:47,582 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.160304 Performance: 68.283 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:02:52,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 109.81 -17252 12035 -29288 -29288 -0.00049527 -0.00045717 0.00040002 1.1194e+06 2024-05-09 01:03:09,040 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.161389 Performance: 68.285 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:03:14,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 108.38 -16935 11879 -28814 -28814 -0.00015239 -0.00043812 -0.00024763 1.1197e+06 2024-05-09 01:03:30,412 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.156232 Performance: 68.288 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:03:36,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 109.84 -17347 12038 -29385 -29385 -0.00046669 -0.00087624 -0.00022858 1.1199e+06 2024-05-09 01:03:51,962 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.163276 Performance: 68.290 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:03:57,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 110.98 -17213 12164 -29377 -29377 -0.000781 -0.00060956 9.5243e-05 1.1201e+06 2024-05-09 01:04:12,561 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.159151 Performance: 68.293 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:04:18,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 110.33 -17122 12092 -29214 -29214 -0.00073337 -0.00059051 -0.00028573 1.1204e+06 2024-05-09 01:04:33,861 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.165805 Performance: 68.295 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:04:38,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 108.87 -17271 11932 -29204 -29204 -0.0010286 -0.00022858 -0.00053336 1.1206e+06 2024-05-09 01:04:55,691 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.167716 Performance: 68.297 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:05:00,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 109.13 -17334 11961 -29294 -29294 -0.0007048 -0.00052384 -0.00055241 1.1209e+06 2024-05-09 01:05:15,701 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.162912 Performance: 68.301 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:05:22,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 110.99 -16852 12165 -29017 -29017 -0.00083814 -0.00045717 9.5243e-05 1.1211e+06 2024-05-09 01:05:37,633 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.161467 Performance: 68.303 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:05:43,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 109.82 -17133 12036 -29170 -29170 -0.00084767 -0.00057146 -0.00040002 1.1214e+06 2024-05-09 01:05:59,354 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.159204 Performance: 68.305 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:06:03,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 110.86 -16920 12150 -29071 -29071 -0.00060003 -0.00060956 -0.00034288 1.1216e+06 2024-05-09 01:06:20,006 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.151546 Performance: 68.308 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:06:25,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 109.24 -17263 11973 -29236 -29236 -0.00038097 -0.00091434 0.00045717 1.1218e+06 2024-05-09 01:06:41,762 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.148204 Performance: 68.310 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:06:48,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 110.27 -17036 12086 -29122 -29122 -0.00083814 -0.00060956 3.8097e-05 1.1221e+06 2024-05-09 01:07:04,175 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.139195 Performance: 68.312 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:07:11,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 109.98 -17061 12053 -29114 -29114 -0.00073337 -0.00020954 0.00034288 1.1223e+06 2024-05-09 01:07:26,887 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.171688 Performance: 68.313 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:07:32,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 109.99 -17013 12056 -29069 -29069 -7.6195e-05 -0.00057146 -0.00029525 1.1226e+06 2024-05-09 01:07:46,493 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.145078 Performance: 68.317 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:07:50,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 111.67 -16858 12239 -29097 -29097 -0.00043812 -0.0007048 0.00060956 1.1228e+06 2024-05-09 01:08:06,742 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.137479 Performance: 68.320 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:08:12,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 109.79 -16931 12033 -28964 -28964 -0.00060003 -0.00092386 0.00068575 1.1231e+06 2024-05-09 01:08:28,531 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.157730 Performance: 68.322 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:08:36,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 109.06 -17182 11953 -29135 -29135 -0.00055241 -0.000781 0.00021906 1.1233e+06 2024-05-09 01:08:51,967 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.153065 Performance: 68.323 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:08:59,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 110.59 -16951 12120 -29071 -29071 -0.00040002 -0.00083814 -0.00037145 1.1236e+06 2024-05-09 01:09:15,298 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.161445 Performance: 68.324 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:09:20,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 109.81 -17039 12036 -29075 -29075 -0.00030478 -0.00057146 0.00032383 1.1238e+06 2024-05-09 01:09:36,960 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.160796 Performance: 68.327 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:09:42,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 110.62 -16948 12124 -29072 -29072 -0.00064766 -0.00047622 -0.00024763 1.1241e+06 2024-05-09 01:09:58,905 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.159752 Performance: 68.329 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:10:04,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 108.95 -17164 11942 -29106 -29106 -0.00060956 -0.00049527 -0.00034288 1.1244e+06 2024-05-09 01:10:20,301 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.166216 Performance: 68.331 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-09 01:10:25,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 109.28 -17065 11978 -29042 -29042 -0.00072385 -0.00049527 0.00030478 1.1247e+06 2024-05-09 01:10:41,048 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.156125 Performance: 68.334 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:10:46,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 109.45 -17207 11996 -29203 -29203 -0.00042383 -0.00051431 -0.00010953 1.125e+06 2024-05-09 01:11:02,209 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.144400 Performance: 68.336 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:11:07,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 108.6 -17149 11902 -29052 -29052 -0.00053336 -0.00057146 -0.00046669 1.1252e+06 2024-05-09 01:11:23,357 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.150243 Performance: 68.339 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:11:28,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 110.15 -17348 12072 -29420 -29420 -0.00060956 -0.00085719 -0.00022858 1.1254e+06 2024-05-09 01:11:44,458 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.145418 Performance: 68.341 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:11:49,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 109.34 -17062 11984 -29046 -29046 -0.00026668 -0.00051431 -0.00011429 1.1257e+06 2024-05-09 01:12:05,681 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.144099 Performance: 68.344 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:12:12,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 109.42 -17028 11993 -29021 -29021 -0.00051431 -0.00030478 0.00036193 1.126e+06 2024-05-09 01:12:30,312 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.153045 Performance: 68.344 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-09 01:13:28,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 109.59 -16917 12011 -28929 -28929 -0.00032383 -0.00095243 -0.00017144 1.1262e+06 2024-05-09 01:13:44,260 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.157930 Performance: 68.315 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-09 01:14:24,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 111.61 -16698 12233 -28931 -28931 -0.00080005 -0.00095243 0.00013334 1.1265e+06 2024-05-09 01:14:41,074 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.153286 Performance: 68.295 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-09 01:15:29,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 108.2 -17364 11859 -29223 -29223 -0.00062861 -0.00073337 -0.00043812 1.1267e+06 2024-05-09 01:15:45,292 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.143716 Performance: 68.271 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-09 01:16:40,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 110.19 -16784 12077 -28861 -28861 -0.00040002 -0.00088576 -0.00028097 1.127e+06 2024-05-09 01:16:56,787 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.147241 Performance: 68.243 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 01:18:01,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 110.01 -17306 12057 -29363 -29363 -0.00059051 -0.00068575 -0.00011429 1.1272e+06 2024-05-09 01:18:22,339 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.158812 Performance: 68.206 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 01:19:08,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 109.64 -17206 12016 -29222 -29222 -0.00045717 -0.00059051 0.00016668 1.1275e+06 2024-05-09 01:19:33,662 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.163600 Performance: 68.178 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 01:21:36,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 110.52 -17025 12113 -29138 -29138 -0.00049527 -0.0007048 -0.00057146 1.1277e+06 2024-05-09 01:22:05,691 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.154013 Performance: 68.101 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 01:23:09,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 109.5 -17243 12001 -29244 -29244 -0.00060956 0.00045717 -0.00019049 1.128e+06 2024-05-09 01:23:34,389 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.143437 Performance: 68.063 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 01:24:35,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 108.14 -17526 11852 -29378 -29378 -0.00038097 -0.00068575 0.00022858 1.1283e+06 2024-05-09 01:24:56,408 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.140773 Performance: 68.028 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 01:26:39,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 111.24 -16971 12192 -29163 -29163 -0.00045717 -0.00067623 0.00038097 1.1286e+06 2024-05-09 01:26:58,674 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.136214 Performance: 67.969 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 01:29:05,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 110.55 -17083 12117 -29200 -29200 -0.00047622 -0.00064766 0.00020954 1.1288e+06 2024-05-09 01:29:38,216 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.149293 Performance: 67.888 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-09 01:30:42,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 109.72 -17191 12025 -29216 -29216 -0.00064766 -0.0007048 0.00036193 1.1291e+06 2024-05-09 01:31:00,144 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.151518 Performance: 67.854 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 01:32:12,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 108.52 -17331 11894 -29225 -29225 -0.00087624 -0.00072385 0.00055241 1.1293e+06 2024-05-09 01:32:30,619 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.135919 Performance: 67.815 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 01:34:01,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 107.87 -17155 11822 -28977 -28977 -0.00048574 -0.0007048 0.00041907 1.1295e+06 2024-05-09 01:34:21,077 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.159251 Performance: 67.764 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 01:34:57,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 108.57 -17155 11900 -29055 -29055 -0.00069528 -0.00080005 -0.00030478 1.1299e+06 2024-05-09 01:35:16,019 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.156962 Performance: 67.746 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 01:36:08,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 109.05 -17237 11952 -29189 -29189 -0.00064766 -0.00059051 -0.00011429 1.13e+06 2024-05-09 01:36:24,286 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.152585 Performance: 67.720 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 01:36:59,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 110.93 -16667 12158 -28825 -28825 -0.00019049 -0.0007048 0 1.1304e+06 2024-05-09 01:37:13,011 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.154489 Performance: 67.706 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 01:37:31,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 107.79 -17122 11814 -28936 -28936 -0.00053336 -0.00043812 -0.0006667 1.1306e+06 2024-05-09 01:37:51,610 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.133373 Performance: 67.699 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 01:38:59,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 112.57 -16611 12338 -28949 -28949 -0.0006667 -0.00024763 3.8097e-05 1.1309e+06 2024-05-09 01:39:17,794 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.159869 Performance: 67.662 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 01:40:51,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 109.6 -17026 12013 -29039 -29039 -0.00051431 -0.00049527 0.00024763 1.1312e+06 2024-05-09 01:41:06,943 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.148673 Performance: 67.612 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 01:42:07,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 108.38 -17221 11879 -29100 -29100 -0.00055241 -0.00068575 -0.00033335 1.1315e+06 2024-05-09 01:42:23,506 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.168329 Performance: 67.582 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 01:43:05,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 110.46 -17051 12106 -29157 -29157 -0.00053336 -0.000781 -0.00022858 1.1317e+06 2024-05-09 01:43:23,421 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.149941 Performance: 67.561 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 01:44:01,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 111.01 -17070 12167 -29237 -29237 -0.00053336 -0.00064766 -0.00041907 1.1319e+06 2024-05-09 01:44:19,778 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.145450 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 01:44:39,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 108.59 -17184 11902 -29085 -29085 -0.00068575 -0.00041907 -0.00027621 1.1322e+06 2024-05-09 01:44:55,408 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.160196 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 01:45:55,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 109.21 -17003 11969 -28972 -28972 -0.0006667 -0.00058099 -0.0002524 1.1325e+06 2024-05-09 01:46:10,877 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.146914 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:46:47,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 109.13 -17390 11960 -29350 -29350 -0.00041907 -0.00064766 -0.00030002 1.1327e+06 2024-05-09 01:47:04,369 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.148444 Performance: 67.491 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:47:09,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 110.34 -16933 12094 -29027 -29027 -0.00089529 -0.00055241 0.00045717 1.133e+06 2024-05-09 01:47:33,434 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.160721 Performance: 67.488 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:47:40,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 110.86 -16782 12150 -28932 -28932 -0.0003905 -0.00052384 0.00060956 1.1332e+06 2024-05-09 01:47:56,891 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.167273 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:48:05,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 109.23 -17123 11972 -29096 -29096 -0.00038097 -0.00048098 -0.00011429 1.1335e+06 2024-05-09 01:48:21,287 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.164594 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:48:27,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 109.1 -17350 11957 -29307 -29307 -0.00055241 -0.00032383 0.00021906 1.1338e+06 2024-05-09 01:48:43,514 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.165724 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:48:50,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 110.69 -16866 12132 -28998 -28998 -0.0003905 -0.00076195 9.5243e-05 1.134e+06 2024-05-09 01:49:06,258 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.159701 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:49:11,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 109.17 -17255 11966 -29221 -29221 -0.00064766 -0.00045717 0.00036193 1.1343e+06 2024-05-09 01:49:27,881 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.160324 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:49:34,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 109.88 -16920 12043 -28963 -28963 -0.00043812 -0.00057146 -0.00038097 1.1345e+06 2024-05-09 01:49:50,253 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.163240 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:49:59,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 108.45 -17488 11887 -29375 -29375 -0.00036193 -0.00080005 -2.8573e-05 1.1348e+06 2024-05-09 01:50:15,421 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.165934 Performance: 67.499 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:50:23,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 110.58 -17067 12120 -29187 -29187 -0.00087624 -0.00045717 -0.00057146 1.1351e+06 2024-05-09 01:50:37,793 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.154078 Performance: 67.501 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:50:43,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 110.67 -17222 12129 -29352 -29352 -0.00024763 -0.00049527 0.00050479 1.1353e+06 2024-05-09 01:50:59,148 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.153497 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 01:51:05,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 110.17 -17054 12074 -29129 -29129 -0.00026668 -0.00045717 -0.00030478 1.1355e+06 2024-05-09 01:51:20,989 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.163487 Performance: 67.505 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:51:26,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 109.09 -17171 11956 -29127 -29127 -0.00053336 -0.00059051 -0.00040955 1.1358e+06 2024-05-09 01:51:41,967 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.161090 Performance: 67.508 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:51:49,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 111.5 -17107 12220 -29327 -29327 -0.00049527 -0.00060956 -0.00049527 1.136e+06 2024-05-09 01:52:04,606 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.161090 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:52:14,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 110 -17156 12056 -29212 -29212 -0.00060956 -0.00053336 -0.00030478 1.1363e+06 2024-05-09 01:52:29,767 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.152602 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:52:40,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 109.64 -17058 12017 -29075 -29075 -0.00032383 -0.00083814 -0.00020001 1.1366e+06 2024-05-09 01:52:55,785 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.153683 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:53:01,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 110.2 -17026 12078 -29104 -29104 -0.00083814 0.00053336 -0.00049527 1.1368e+06 2024-05-09 01:53:17,230 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.151034 Performance: 67.512 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:53:30,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 109.36 -17470 11986 -29456 -29456 -0.00057146 -0.00062861 -0.00053336 1.1371e+06 2024-05-09 01:53:46,593 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.160306 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:53:55,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 110.77 -17254 12141 -29395 -29395 -0.00028573 -0.00045717 0.00011429 1.1373e+06 2024-05-09 01:54:13,657 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.160124 Performance: 67.509 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:54:22,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 111.56 -17200 12227 -29427 -29427 -0.00068575 -0.00045717 -0.00016668 1.1375e+06 2024-05-09 01:54:37,779 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.144425 Performance: 67.510 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 01:54:43,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 111.68 -16856 12240 -29095 -29095 -0.00091434 -0.00026668 -0.00047622 1.1378e+06 2024-05-09 01:54:59,137 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.153891 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:55:04,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 110.57 -17143 12119 -29262 -29262 -0.00055241 -0.00053336 0.00034288 1.138e+06 2024-05-09 01:55:19,910 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.155234 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:55:25,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 110.48 -16959 12108 -29068 -29068 -0.00038097 -0.00050479 -0.00026668 1.1383e+06 2024-05-09 01:55:42,100 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.153605 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:55:49,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 110 -17414 12056 -29470 -29470 -0.00060956 -0.0007429 0.00032383 1.1385e+06 2024-05-09 01:56:05,109 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.154234 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:56:11,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 109.52 -16865 12003 -28868 -28868 -0.00071433 -0.00038097 0.00034288 1.1388e+06 2024-05-09 01:56:26,865 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.148065 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:56:52,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 108.25 -17205 11864 -29069 -29069 -0.00057146 -0.00025716 0.00024763 1.1391e+06 2024-05-09 01:57:08,888 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.147428 Performance: 67.512 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:57:19,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 109.38 -17227 11988 -29215 -29215 -0.00038097 -0.0007429 -0.00023811 1.1393e+06 2024-05-09 01:57:34,982 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.140069 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:57:44,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 110.24 -17114 12083 -29197 -29197 -0.00038097 -0.00060956 -0.00017144 1.1396e+06 2024-05-09 01:58:00,134 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.151986 Performance: 67.512 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:58:07,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 110.54 -16994 12115 -29109 -29109 -0.000781 -0.00071433 0.00030478 1.1398e+06 2024-05-09 01:58:23,896 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.146629 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:58:29,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 110.04 -16979 12061 -29040 -29040 -0.00011429 -0.00049527 -0.00026192 1.1401e+06 2024-05-09 01:58:45,309 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.150514 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:58:51,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 109.99 -17111 12055 -29166 -29166 -0.00032383 -0.00057146 -0.00038097 1.1403e+06 2024-05-09 01:59:06,855 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.142340 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:59:18,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 111.02 -16940 12167 -29107 -29107 -0.00045717 -0.00087624 0.00021906 1.1405e+06 2024-05-09 01:59:33,981 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.165283 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 01:59:41,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 110.52 -17177 12113 -29290 -29290 -0.00064766 -0.00060956 0.00054289 1.1408e+06 2024-05-09 01:59:57,143 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.158547 Performance: 67.518 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:00:03,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 108.69 -17457 11912 -29369 -29369 -0.0006667 -0.00039526 0.0007048 1.1411e+06 2024-05-09 02:00:19,686 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.176051 Performance: 67.520 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:00:30,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 111.44 -16876 12214 -29091 -29091 -0.00064766 -0.00040002 0.00037145 1.1413e+06 2024-05-09 02:00:45,951 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.196367 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:00:53,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 110.36 -16966 12095 -29062 -29062 -0.00050479 -0.00057146 -0.00060956 1.1416e+06 2024-05-09 02:01:09,664 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.154875 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:01:15,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 110.77 -16977 12141 -29118 -29118 -0.00059051 -0.00063813 -0.00036193 1.1419e+06 2024-05-09 02:01:31,893 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.153689 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:01:38,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 109.74 -17231 12028 -29259 -29259 -0.0007048 -0.00059051 -0.00024763 1.1421e+06 2024-05-09 02:01:55,160 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.165637 Performance: 67.524 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:02:03,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 109.8 -17073 12034 -29107 -29107 -0.00059051 -0.00036193 0.00034288 1.1423e+06 2024-05-09 02:02:18,700 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.158828 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:02:26,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 110.36 -17315 12096 -29411 -29411 -0.00068575 -0.00040002 0.00041907 1.1426e+06 2024-05-09 02:02:42,201 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.153494 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:03:25,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 110.04 -17146 12060 -29206 -29206 -0.00057146 -0.00045717 -0.00026668 1.1428e+06 2024-05-09 02:03:41,496 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.159252 Performance: 67.506 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 02:04:07,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 110.31 -17359 12091 -29449 -29449 -0.00049527 -0.00062861 -0.00015239 1.143e+06 2024-05-09 02:04:23,358 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.152857 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:04:33,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 110.02 -17415 12058 -29474 -29474 -0.00055241 -0.00084767 5.7146e-05 1.1433e+06 2024-05-09 02:04:48,919 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.159752 Performance: 67.497 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:05:00,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 111.11 -16982 12178 -29160 -29160 -0.00062861 -0.00064766 0.00026668 1.1436e+06 2024-05-09 02:05:16,153 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.180857 Performance: 67.496 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:05:36,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 109.8 -17377 12034 -29411 -29411 -0.00064766 -0.00036193 0.00026668 1.1438e+06 2024-05-09 02:05:51,560 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.145258 Performance: 67.490 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:06:09,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 110.42 -17127 12102 -29229 -29229 -0.00064766 -9.5243e-05 0.00019049 1.1441e+06 2024-05-09 02:06:23,820 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.148054 Performance: 67.486 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:06:45,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 110.41 -16929 12101 -29030 -29030 -0.00072385 -0.00062861 0.00044764 1.1444e+06 2024-05-09 02:07:00,620 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.144443 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:07:16,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 109.93 -17021 12048 -29069 -29069 -0.00068575 -0.00068575 -0.00024763 1.1446e+06 2024-05-09 02:07:31,529 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.158829 Performance: 67.477 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:07:36,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 111.75 -16966 12247 -29213 -29213 -0.00042383 -0.0005286 -0.00024763 1.1449e+06 2024-05-09 02:07:53,236 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.162003 Performance: 67.479 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:08:00,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 109.4 -16745 11990 -28735 -28735 -0.00053336 -0.00089529 0.00022858 1.1452e+06 2024-05-09 02:08:15,634 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.152003 Performance: 67.481 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:08:24,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 109.1 -17354 11958 -29312 -29312 -0.00051431 -0.00060956 -0.00020954 1.1454e+06 2024-05-09 02:08:42,893 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.165486 Performance: 67.480 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:08:49,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 108.86 -16952 11931 -28883 -28883 -0.00076195 -0.00019049 0.00022858 1.1456e+06 2024-05-09 02:09:04,433 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.162346 Performance: 67.482 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:09:09,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 111.43 -16490 12213 -28703 -28703 -0.00064766 -0.00060956 0.00013334 1.1459e+06 2024-05-09 02:09:25,497 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.166661 Performance: 67.485 ns/day 0.356 hours/ns 3.905 steps/s 2024-05-09 02:09:31,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 111.24 -16783 12192 -28975 -28975 -0.00060956 -0.00083814 0.00028573 1.1462e+06 2024-05-09 02:09:46,789 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.152976 Performance: 67.487 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:09:55,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 108.46 -17398 11888 -29286 -29286 -0.00041907 -0.00049527 0 1.1464e+06 2024-05-09 02:10:10,586 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.151280 Performance: 67.488 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:10:20,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 108.81 -17209 11926 -29135 -29135 -0.00047622 -0.00026668 -0.00040002 1.1467e+06 2024-05-09 02:10:36,003 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.196956 Performance: 67.489 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:10:40,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 109.98 -16746 12054 -28799 -28799 -0.00059051 -0.00062861 -0.00011429 1.147e+06 2024-05-09 02:10:56,195 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.164245 Performance: 67.492 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:11:02,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 110.35 -17181 12094 -29275 -29275 -0.00049527 -0.00059051 0.00053336 1.1472e+06 2024-05-09 02:11:17,146 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.152209 Performance: 67.494 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:11:29,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 110.12 -16947 12069 -29016 -29016 -0.00040002 -0.00062861 -0.00015239 1.1475e+06 2024-05-09 02:11:44,536 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.166191 Performance: 67.493 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:11:51,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 109.73 -17141 12027 -29168 -29168 -0.00032621 -0.00062861 0.00020954 1.1478e+06 2024-05-09 02:12:06,269 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.162161 Performance: 67.496 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:12:12,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 111.27 -16593 12195 -28788 -28788 -0.00075242 -0.0007048 8.5719e-05 1.1481e+06 2024-05-09 02:12:27,562 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.160067 Performance: 67.498 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:12:34,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 110.65 -17394 12127 -29521 -29521 -0.00045717 -0.00045717 0.00021906 1.1483e+06 2024-05-09 02:12:49,248 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.167422 Performance: 67.501 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:12:54,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 108.74 -17191 11918 -29109 -29109 -0.00055241 -0.00076195 -0.00055241 1.1486e+06 2024-05-09 02:13:09,759 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.169945 Performance: 67.503 ns/day 0.356 hours/ns 3.906 steps/s 2024-05-09 02:13:15,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 108.68 -17239 11911 -29150 -29150 -0.00052384 -0.00062861 0.00028573 1.1489e+06 2024-05-09 02:13:31,736 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.167508 Performance: 67.506 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 02:13:38,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 109.2 -17331 11968 -29300 -29300 -0.00083814 -0.00046193 0.00036193 1.1491e+06 2024-05-09 02:13:54,314 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.168648 Performance: 67.507 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 02:14:00,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 110.53 -17083 12114 -29197 -29197 -0.00081909 -0.00072385 0.00013334 1.1494e+06 2024-05-09 02:14:18,184 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.166730 Performance: 67.508 ns/day 0.356 hours/ns 3.907 steps/s 2024-05-09 02:14:24,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 110.65 -16862 12128 -28989 -28989 -0.00030478 -0.00068575 -7.6195e-05 1.1496e+06 2024-05-09 02:14:39,268 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.144973 Performance: 67.511 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:14:45,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 110.14 -17248 12072 -29320 -29320 -0.00062861 -0.00050479 3.8097e-05 1.1498e+06 2024-05-09 02:15:01,594 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.155030 Performance: 67.513 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:15:09,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 109.87 -17297 12042 -29339 -29339 -0.00030478 -0.00049527 -0.00041907 1.1501e+06 2024-05-09 02:15:23,969 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.151626 Performance: 67.515 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:15:30,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 108.51 -17167 11893 -29060 -29060 -0.00037145 -0.00050479 -0.00026668 1.1504e+06 2024-05-09 02:15:45,399 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.138676 Performance: 67.517 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:15:52,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 110.03 -17107 12060 -29167 -29167 -0.00057146 -0.00060956 -0.00045717 1.1507e+06 2024-05-09 02:16:08,032 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.150599 Performance: 67.519 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:16:14,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 108.91 -17345 11936 -29281 -29281 -0.00040002 -0.00051431 -0.00062861 1.1509e+06 2024-05-09 02:16:29,425 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.135842 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:16:34,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 108.63 -17224 11905 -29130 -29130 -0.00041907 -0.00072385 3.8097e-05 1.1512e+06 2024-05-09 02:16:51,913 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.145414 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:17:01,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 109.22 -17353 11971 -29324 -29324 -0.00028573 -0.00056194 0.00030478 1.1513e+06 2024-05-09 02:17:17,333 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.155266 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:17:23,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 111.47 -16779 12217 -28996 -28996 -0.00068575 -0.00030478 -0.00087624 1.1517e+06 2024-05-09 02:17:39,839 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.156058 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:17:45,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 108.38 -17365 11878 -29244 -29244 -0.00049527 -0.00032383 -0.00024763 1.1519e+06 2024-05-09 02:18:01,937 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.150356 Performance: 67.527 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:18:09,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 108.82 -17288 11926 -29214 -29214 -0.00059051 -0.00083814 -0.00010477 1.1521e+06 2024-05-09 02:18:25,682 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.159190 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:18:33,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 110.16 -16687 12074 -28761 -28761 -0.00041907 -0.00049527 0.00045717 1.1525e+06 2024-05-09 02:18:49,628 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.147812 Performance: 67.529 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:18:58,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 109.31 -16891 11981 -28872 -28872 -0.00032383 -0.0005667 -0.00041907 1.1527e+06 2024-05-09 02:19:14,386 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.145371 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:19:21,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 110.1 -17054 12068 -29122 -29122 -0.00034288 -0.00049527 0.0003524 1.1529e+06 2024-05-09 02:19:39,669 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.160724 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:19:46,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 111.05 -16799 12171 -28970 -28970 -0.00061908 -0.00032383 0.00034288 1.1531e+06 2024-05-09 02:20:01,787 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.145098 Performance: 67.532 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:20:06,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 110.39 -17045 12099 -29144 -29144 -0.0003143 -0.00064766 -0.00040002 1.1534e+06 2024-05-09 02:20:23,765 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.137285 Performance: 67.534 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:20:32,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 110.36 -17223 12095 -29318 -29318 -0.00079052 -0.00060956 -0.00047622 1.1536e+06 2024-05-09 02:20:48,301 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.161850 Performance: 67.535 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:20:53,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 110.61 -16939 12123 -29062 -29062 -0.00064766 -0.00068575 -0.00046669 1.1539e+06 2024-05-09 02:21:08,946 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.151017 Performance: 67.538 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:21:16,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 110.26 -16879 12084 -28964 -28964 -0.00038097 -0.00076195 -0.00038097 1.1542e+06 2024-05-09 02:21:31,566 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.161273 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:21:37,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 109.14 -17247 11961 -29209 -29209 -0.00034288 -0.00032383 0.00038097 1.1544e+06 2024-05-09 02:21:53,029 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.161033 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:22:05,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 109.42 -17132 11992 -29124 -29124 -0.00040002 -0.00038097 -0.00047622 1.1547e+06 2024-05-09 02:22:21,717 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.156258 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:22:33,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 109.8 -17044 12034 -29078 -29078 -0.00067623 -0.00041907 0.00028573 1.155e+06 2024-05-09 02:22:49,038 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.166012 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:23:16,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 110.62 -17050 12124 -29174 -29174 -0.00049527 -0.00076195 -0.00015239 1.1553e+06 2024-05-09 02:23:32,733 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.162991 Performance: 67.528 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:23:40,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 111.3 -16897 12199 -29096 -29096 -0.0007429 -0.00026668 -0.00049527 1.1555e+06 2024-05-09 02:23:55,612 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.165549 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:24:20,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 108.21 -17106 11860 -28967 -28967 -0.00036193 -0.00068575 -0.00049527 1.1558e+06 2024-05-09 02:24:36,098 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.164066 Performance: 67.521 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-09 02:24:43,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 109.59 -16999 12012 -29011 -29011 -0.00064766 -0.00065718 0.00022858 1.156e+06 2024-05-09 02:24:58,933 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.160868 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:25:08,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 111.26 -16790 12194 -28984 -28984 -0.00041907 -0.00062861 2.8573e-05 1.1563e+06 2024-05-09 02:25:23,654 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.152278 Performance: 67.523 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:25:32,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 110.04 -16956 12060 -29016 -29016 -0.00035716 -0.00072385 0.00068575 1.1566e+06 2024-05-09 02:25:48,877 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.154520 Performance: 67.524 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:25:56,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 109.17 -17231 11965 -29196 -29196 -0.00047622 -0.00051431 -0.00041907 1.1568e+06 2024-05-09 02:26:12,369 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.160582 Performance: 67.525 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:26:20,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 111.35 -16820 12204 -29023 -29023 -0.00072385 -0.00060956 0.00053336 1.1571e+06 2024-05-09 02:26:35,926 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.189688 Performance: 67.526 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:26:42,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 109.56 -17340 12008 -29349 -29349 -0.00049527 -0.00036193 -8.5719e-05 1.1573e+06 2024-05-09 02:26:59,609 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.155207 Performance: 67.527 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:27:05,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 109.97 -17135 12053 -29188 -29188 -0.00040002 -0.0007048 0.00060956 1.1576e+06 2024-05-09 02:27:20,705 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.154685 Performance: 67.530 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:27:25,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 111.65 -16769 12236 -29006 -29006 -0.00057146 -0.00062861 -0.00028573 1.1579e+06 2024-05-09 02:27:41,836 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.157756 Performance: 67.532 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:27:45,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 110.14 -17017 12071 -29088 -29088 -0.00045717 -0.00091434 0.00034288 1.1582e+06 2024-05-09 02:28:03,353 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.154741 Performance: 67.535 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:28:09,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 110.04 -17015 12060 -29075 -29075 -0.0007429 -0.00057146 -5.7146e-05 1.1584e+06 2024-05-09 02:28:25,103 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.141689 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:28:31,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 111.95 -16914 12270 -29184 -29184 -0.00034288 0.00062861 0.00030478 1.1586e+06 2024-05-09 02:28:46,600 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.143772 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:28:56,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 109.59 -17284 12012 -29295 -29295 -0.00068575 -0.00081909 -0.00060956 1.1589e+06 2024-05-09 02:29:12,206 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.153049 Performance: 67.539 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:29:18,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 111.19 -17128 12186 -29314 -29314 -0.00047622 -0.00076195 0.00032383 1.1591e+06 2024-05-09 02:29:33,368 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.155813 Performance: 67.542 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:29:53,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 109.85 -16957 12040 -28997 -28997 -0.00045717 -0.0010858 0.00062861 1.1594e+06 2024-05-09 02:30:08,773 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.159382 Performance: 67.536 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:30:19,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 109.58 -16951 12010 -28962 -28962 -0.00049527 -0.00041907 0.00024763 1.1598e+06 2024-05-09 02:30:35,203 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.154712 Performance: 67.536 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:30:44,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 108.72 -17284 11915 -29199 -29199 -0.00034288 -0.00057146 -3.8097e-05 1.16e+06 2024-05-09 02:31:01,185 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.159779 Performance: 67.535 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:31:08,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 110.93 -16829 12158 -28987 -28987 -0.00020954 -0.00095243 0.00026668 1.1602e+06 2024-05-09 02:31:23,931 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.143009 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:31:31,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 109.92 -17071 12047 -29118 -29118 -0.00038097 -0.00058099 0.00052384 1.1605e+06 2024-05-09 02:31:47,222 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.142398 Performance: 67.538 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:31:54,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 110.52 -16907 12113 -29020 -29020 -0.00045717 -0.00040955 -0.00011429 1.1607e+06 2024-05-09 02:32:10,320 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.164216 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:32:23,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 109.72 -17013 12025 -29038 -29038 -0.00053336 -0.00076195 -0.00047622 1.161e+06 2024-05-09 02:32:39,972 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.163105 Performance: 67.538 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:32:48,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 110.85 -17026 12150 -29176 -29176 -0.00040002 -0.00068575 -0.00019049 1.1612e+06 2024-05-09 02:33:03,262 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.159845 Performance: 67.539 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:33:11,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 110.39 -17024 12099 -29122 -29122 -0.00034288 -0.00069528 0.00062861 1.1615e+06 2024-05-09 02:33:26,330 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.159657 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:33:32,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 110.47 -17036 12108 -29144 -29144 -0.00085719 -0.00038097 0.00028573 1.1617e+06 2024-05-09 02:33:47,667 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.156929 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:33:54,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 109.81 -16878 12036 -28914 -28914 -0.00036193 -0.00059051 0.00056194 1.162e+06 2024-05-09 02:34:12,695 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.149493 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:34:29,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 111.32 -16621 12201 -28822 -28822 -0.00060956 -0.00061908 0.00053336 1.1623e+06 2024-05-09 02:34:48,040 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.166244 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:34:57,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 110 -17001 12056 -29057 -29057 3.8097e-05 -0.00049527 -4.7622e-05 1.1625e+06 2024-05-09 02:35:13,809 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.154100 Performance: 67.537 ns/day 0.355 hours/ns 3.908 steps/s 2024-05-09 02:35:18,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 110.3 -16646 12089 -28735 -28735 -0.0006667 -0.00063813 0.00032383 1.1628e+06 2024-05-09 02:35:35,040 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.153167 Performance: 67.540 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:35:42,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 108.93 -17400 11938 -29338 -29338 -0.00049527 -0.00068575 -0.00053336 1.163e+06 2024-05-09 02:35:58,213 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.158567 Performance: 67.541 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:36:05,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 110.09 -17245 12066 -29311 -29311 -0.00057146 -0.00030478 0.0007048 1.1633e+06 2024-05-09 02:36:20,972 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.161472 Performance: 67.543 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:36:29,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 109.72 -17135 12025 -29161 -29161 -0.00024763 -0.00041907 0.00059051 1.1635e+06 2024-05-09 02:36:45,351 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.157995 Performance: 67.544 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:36:50,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 107.54 -17560 11787 -29346 -29346 -0.0007048 -0.00064766 0.00022858 1.1638e+06 2024-05-09 02:37:06,889 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.159838 Performance: 67.546 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:37:12,527 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 109.85 -17347 12040 -29387 -29387 -0.00092386 -0.00048574 0.00039526 1.164e+06 2024-05-09 02:37:27,662 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.156560 Performance: 67.549 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:37:33,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 109.29 -17124 11978 -29102 -29102 -0.00047622 -0.0007429 0.00045717 1.1644e+06 2024-05-09 02:37:48,452 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.154516 Performance: 67.552 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:37:54,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 111.26 -16859 12194 -29053 -29053 -0.00081909 -0.00054289 0.00055241 1.1646e+06 2024-05-09 02:38:09,943 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.156016 Performance: 67.554 ns/day 0.355 hours/ns 3.909 steps/s 2024-05-09 02:38:15,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 107.7 -17423 11804 -29227 -29227 -0.00068575 -0.00064766 0.00076195 1.1649e+06 2024-05-09 02:38:30,425 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.156306 Performance: 67.557 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:38:35,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 112.08 -16943 12284 -29228 -29228 -0.00049527 -0.00072385 0.00028573 1.1651e+06 2024-05-09 02:38:51,399 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.149669 Performance: 67.560 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:38:57,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 109.04 -16888 11951 -28839 -28839 -0.00040955 -0.00057146 0.00053336 1.1654e+06 2024-05-09 02:39:13,007 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.146353 Performance: 67.562 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:39:18,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 111.99 -16835 12274 -29110 -29110 -0.00051431 -0.00046669 0.00064766 1.1656e+06 2024-05-09 02:39:34,517 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.151852 Performance: 67.564 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:39:39,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 110.11 -17254 12068 -29322 -29322 -0.00032383 -0.00057146 0.00044764 1.1659e+06 2024-05-09 02:39:54,906 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.140217 Performance: 67.567 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:40:01,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 109.52 -17077 12003 -29080 -29080 -0.00081909 -0.00041907 0.00038097 1.1661e+06 2024-05-09 02:40:16,440 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.148585 Performance: 67.570 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:40:22,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 110.11 -17144 12068 -29212 -29212 -0.00056194 -0.00083814 0.00044764 1.1664e+06 2024-05-09 02:40:38,092 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.148172 Performance: 67.572 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:40:45,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 110.8 -17043 12144 -29186 -29186 -0.00049527 -0.00049527 0.00038097 1.1666e+06 2024-05-09 02:41:01,048 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.147572 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:41:08,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 110.82 -17202 12146 -29348 -29348 -0.00045717 -0.00068575 -1.9049e-05 1.1669e+06 2024-05-09 02:41:24,796 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.152463 Performance: 67.574 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:41:31,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 109.74 -17254 12028 -29282 -29282 -0.00030478 -0.00051431 0.00041907 1.1672e+06 2024-05-09 02:41:47,537 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.151171 Performance: 67.576 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:41:53,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 109.05 -17332 11952 -29283 -29283 -0.00048574 -0.00076195 0.00011429 1.1675e+06 2024-05-09 02:42:09,684 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.151184 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:42:18,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 110.26 -16977 12085 -29061 -29061 -0.00080005 -0.00053336 -0.00019049 1.1677e+06 2024-05-09 02:42:33,871 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.150762 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:42:43,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 108.93 -17244 11939 -29183 -29183 -0.00040002 -0.00060956 -0.00026668 1.168e+06 2024-05-09 02:42:59,187 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.154196 Performance: 67.579 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:43:15,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 110.16 -16908 12074 -28983 -28983 -0.00034288 -0.00094291 0.00053336 1.1682e+06 2024-05-09 02:43:31,764 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.156931 Performance: 67.575 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:43:38,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 109.77 -17192 12031 -29223 -29223 -0.0007429 -0.0006667 -0.00026668 1.1685e+06 2024-05-09 02:43:53,715 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.145335 Performance: 67.577 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:44:01,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 112.61 -17111 12343 -29454 -29454 -0.00051908 -0.00064766 0.00026668 1.1687e+06 2024-05-09 02:44:17,482 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.145800 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:44:27,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 110.72 -17202 12135 -29337 -29337 -0.00062861 -0.00060956 0.00034288 1.169e+06 2024-05-09 02:44:42,262 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.151069 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:45:01,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 109.34 -16899 11984 -28883 -28883 -0.00053336 -0.00080005 0.00017144 1.1693e+06 2024-05-09 02:45:17,207 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.151600 Performance: 67.573 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-09 02:45:23,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 110.48 -17091 12109 -29200 -29200 -0.00084767 -0.00053336 0.00061908 1.1695e+06 2024-05-09 02:45:38,919 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.159746 Performance: 67.575 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:45:44,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 110.46 -16878 12107 -28985 -28985 -0.00051431 -0.00086195 -0.00041907 1.1698e+06 2024-05-09 02:46:00,382 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.156642 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:46:07,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 111.61 -16960 12233 -29193 -29193 -0.00076195 -0.00068575 0 1.17e+06 2024-05-09 02:46:22,443 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.151334 Performance: 67.580 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:46:29,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 108.84 -17531 11929 -29460 -29460 -0.00053336 -0.00083814 0.00036193 1.1702e+06 2024-05-09 02:46:45,033 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.151666 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:46:51,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 109.72 -17103 12026 -29129 -29129 -0.00072385 -0.00053336 0.00045717 1.1705e+06 2024-05-09 02:47:12,400 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.146396 Performance: 67.580 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:47:21,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 111.79 -17174 12253 -29426 -29426 -0.00049527 -0.00076195 0.00045717 1.1707e+06 2024-05-09 02:47:36,491 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.150219 Performance: 67.581 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:47:41,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 109.35 -17486 11985 -29471 -29471 -0.00020954 -0.00080005 0.00041907 1.1709e+06 2024-05-09 02:47:59,170 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.153022 Performance: 67.583 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:48:06,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 109.36 -17042 11986 -29028 -29028 -0.00022858 -0.00069528 9.5243e-06 1.1712e+06 2024-05-09 02:48:21,575 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.154403 Performance: 67.585 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:48:27,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 111.08 -17090 12174 -29264 -29264 -0.00089529 -0.00059051 0.00040002 1.1714e+06 2024-05-09 02:48:43,372 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.160856 Performance: 67.587 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:48:48,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 110.86 -16796 12150 -28946 -28946 -0.00079052 -0.00030478 0.00023811 1.1717e+06 2024-05-09 02:49:04,102 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.144029 Performance: 67.590 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-09 02:49:10,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 110.75 -17329 12138 -29467 -29467 -0.00045717 -0.00060956 3.8097e-05 1.1719e+06 2024-05-09 02:49:26,211 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.158291 Performance: 67.592 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:49:31,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 109.36 -17237 11986 -29224 -29224 -0.00051431 -0.00053336 0.00045717 1.1721e+06 2024-05-09 02:49:47,445 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.150331 Performance: 67.594 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:49:53,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 111.65 -16911 12238 -29148 -29148 -0.00041907 -0.00024763 0.00011429 1.1724e+06 2024-05-09 02:50:09,436 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.147548 Performance: 67.596 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:50:15,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 109.75 -17174 12029 -29203 -29203 -0.00034288 -0.00049527 9.5243e-05 1.1726e+06 2024-05-09 02:50:31,448 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.155434 Performance: 67.598 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:50:37,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 110.24 -16846 12083 -28929 -28929 -0.00064766 -0.00022858 0.00026668 1.1729e+06 2024-05-09 02:50:52,942 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.159676 Performance: 67.601 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:50:59,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 110.87 -17080 12152 -29231 -29231 -0.00041907 -0.00082862 -0.00010715 1.1732e+06 2024-05-09 02:51:14,851 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.150153 Performance: 67.603 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:51:25,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 109.19 -17465 11967 -29432 -29432 -0.00049527 -0.00084767 0.00027621 1.1734e+06 2024-05-09 02:51:40,506 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.160730 Performance: 67.603 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:51:46,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 111.79 -17052 12252 -29304 -29304 -0.0007048 -0.00038097 0.00034288 1.1737e+06 2024-05-09 02:52:01,902 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.153318 Performance: 67.605 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:52:08,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 111.88 -16844 12263 -29106 -29106 -0.00036193 -0.00093339 0.00087624 1.174e+06 2024-05-09 02:52:24,374 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.158459 Performance: 67.607 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-09 02:52:31,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 110.42 -17072 12102 -29174 -29174 -0.00053336 -0.00048574 0.00041907 1.1743e+06 2024-05-09 02:52:46,888 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.170332 Performance: 67.609 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:52:52,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 110.58 -16999 12120 -29119 -29119 -0.00045717 -0.00038097 0.00040002 1.1745e+06 2024-05-09 02:53:07,813 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.158063 Performance: 67.611 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:53:13,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 109.43 -17331 11994 -29325 -29325 -0.00051431 -0.00049527 0.00045717 1.1747e+06 2024-05-09 02:53:30,411 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.151147 Performance: 67.613 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:53:35,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 110.55 -16964 12117 -29081 -29081 -0.00036193 -0.00086672 0.00045717 1.175e+06 2024-05-09 02:53:50,904 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.147007 Performance: 67.616 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:53:56,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 110.54 -17279 12115 -29394 -29394 -0.00053336 -0.00053336 0.00044764 1.1752e+06 2024-05-09 02:54:12,211 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.143403 Performance: 67.618 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:54:18,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 109.58 -17169 12010 -29180 -29180 -0.00015239 -0.00060956 0.00060956 1.1755e+06 2024-05-09 02:54:34,614 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.152782 Performance: 67.620 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:54:41,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 111.29 -17016 12197 -29214 -29214 -0.00041907 -0.00057146 0.00068575 1.1757e+06 2024-05-09 02:54:56,923 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.157600 Performance: 67.622 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:55:05,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 110.55 -16801 12117 -28918 -28918 -0.00055241 -0.00046669 0.00053336 1.176e+06 2024-05-09 02:55:21,440 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.155162 Performance: 67.623 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:55:28,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 110.34 -17247 12093 -29340 -29340 -0.00045717 -0.00057146 0.00030478 1.1762e+06 2024-05-09 02:55:44,015 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.160142 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:55:50,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 110.72 -17047 12135 -29182 -29182 -0.00054765 -0.00064766 0.00047622 1.1764e+06 2024-05-09 02:56:05,683 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.155529 Performance: 67.627 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:56:15,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 110.01 -17163 12057 -29220 -29220 -0.00015239 -0.00043812 0.00060956 1.1767e+06 2024-05-09 02:56:31,044 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.157308 Performance: 67.627 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:56:43,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 109.16 -17099 11964 -29063 -29063 -0.00060003 -0.00022858 0.00028573 1.1769e+06 2024-05-09 02:57:00,571 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.160766 Performance: 67.624 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-09 02:57:06,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 110.8 -17127 12144 -29271 -29271 -0.00030478 -0.0010667 0.00060956 1.1772e+06 2024-05-09 02:57:24,124 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.157697 Performance: 67.626 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:57:31,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 109.74 -17159 12028 -29187 -29187 -0.00041907 -0.00032383 0.00076195 1.1774e+06 2024-05-09 02:57:46,981 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.141773 Performance: 67.627 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:57:56,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 110.04 -16907 12060 -28967 -28967 -0.00091434 -0.00055241 -0.00011429 1.1777e+06 2024-05-09 02:58:14,086 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.164113 Performance: 67.626 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:58:20,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 109.35 -16906 11985 -28891 -28891 -0.00030478 -0.00076195 0.00034288 1.1779e+06 2024-05-09 02:58:35,839 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.168238 Performance: 67.628 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:58:42,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 111.63 -16799 12235 -29034 -29034 -0.00047622 -0.00065718 0.00049527 1.1782e+06 2024-05-09 02:58:58,422 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.159369 Performance: 67.630 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:59:03,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 110.93 -16679 12158 -28836 -28836 -0.00060956 -0.00072385 0.00060956 1.1784e+06 2024-05-09 02:59:21,643 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.168808 Performance: 67.631 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:59:30,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 109.43 -17195 11994 -29189 -29189 -0.00028573 -0.000781 0.00036193 1.1786e+06 2024-05-09 02:59:45,649 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.163531 Performance: 67.632 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 02:59:53,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 110.69 -16637 12132 -28769 -28769 -0.00072385 -0.00033335 -0.00014287 1.1789e+06 2024-05-09 03:00:09,511 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.164940 Performance: 67.633 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 03:00:14,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 110.79 -16930 12143 -29073 -29073 -0.00030478 -0.0004286 -7.6195e-05 1.1791e+06 2024-05-09 03:00:29,762 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.153945 Performance: 67.636 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 03:00:34,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 109.2 -17165 11968 -29133 -29133 -0.00030478 -0.00058099 0.00038097 1.1793e+06 2024-05-09 03:00:49,907 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.159521 Performance: 67.639 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 03:00:54,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 109.79 -17063 12033 -29096 -29096 -0.00049527 -0.00057146 0.00053813 1.1796e+06 2024-05-09 03:01:10,560 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.161440 Performance: 67.642 ns/day 0.355 hours/ns 3.914 steps/s 2024-05-09 03:01:16,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 112.19 -16767 12296 -29063 -29063 -0.00055241 -0.00047622 -5.7146e-05 1.1799e+06 2024-05-09 03:01:31,235 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.149466 Performance: 67.645 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:01:37,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 108.74 -17200 11918 -29119 -29119 -0.00081909 0.00048574 0.00049527 1.1802e+06 2024-05-09 03:01:52,979 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.163510 Performance: 67.647 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:02:00,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 110.81 -16706 12144 -28851 -28851 -0.00053336 -0.00097148 7.6195e-05 1.1804e+06 2024-05-09 03:02:15,630 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.150395 Performance: 67.649 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:02:21,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 110.08 -16907 12065 -28972 -28972 -0.00051431 -0.00076195 0.00030478 1.1806e+06 2024-05-09 03:02:37,036 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.162688 Performance: 67.651 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:02:42,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 109.81 -17123 12035 -29158 -29158 -0.00026668 -0.00080005 0.00087624 1.1809e+06 2024-05-09 03:02:58,412 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.147826 Performance: 67.654 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:03:05,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 110.23 -16710 12082 -28791 -28791 -0.0006667 -0.00064766 0.00060956 1.1812e+06 2024-05-09 03:03:22,257 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.161163 Performance: 67.655 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:03:28,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 110.28 -16978 12087 -29065 -29065 -0.00036193 -0.00060956 0.00023811 1.1814e+06 2024-05-09 03:03:43,333 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.159873 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:03:52,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 109.7 -17014 12024 -29038 -29038 -0.00064766 -0.00072385 0.00064766 1.1817e+06 2024-05-09 03:04:08,027 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.158262 Performance: 67.658 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:04:15,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 111.05 -16750 12172 -28922 -28922 -0.00045717 -0.00064766 0.00045717 1.182e+06 2024-05-09 03:04:33,094 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.162533 Performance: 67.658 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:04:39,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 109.79 -17275 12033 -29308 -29308 -0.00072385 -0.00045717 -0.00030478 1.1822e+06 2024-05-09 03:04:55,231 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.159744 Performance: 67.660 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:05:13,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 108.28 -17354 11868 -29222 -29222 -0.00068575 -0.000781 0.00022858 1.1824e+06 2024-05-09 03:05:29,172 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.144774 Performance: 67.655 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:05:36,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 111.38 -16863 12207 -29071 -29071 -0.00058099 -0.00072385 0.00017144 1.1827e+06 2024-05-09 03:05:51,673 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.146184 Performance: 67.657 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:05:58,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 110.89 -16969 12154 -29123 -29123 -9.5243e-05 -0.00091434 0.00019049 1.1829e+06 2024-05-09 03:06:14,415 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.146574 Performance: 67.658 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:06:22,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 108.09 -17160 11847 -29008 -29008 -0.0007429 0.00045717 -0.00022858 1.1832e+06 2024-05-09 03:06:38,011 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.153091 Performance: 67.660 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:06:47,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 109.14 -17287 11962 -29250 -29250 -0.00082862 -0.00043812 -7.6195e-05 1.1835e+06 2024-05-09 03:07:03,305 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.146411 Performance: 67.660 ns/day 0.355 hours/ns 3.915 steps/s 2024-05-09 03:07:10,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 111.36 -16748 12205 -28954 -28954 -0.00045717 -0.00083814 0.00041907 1.1837e+06 2024-05-09 03:07:26,218 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.146730 Performance: 67.661 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:07:32,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 108.66 -16804 11909 -28713 -28713 -0.00053336 -0.00053336 0.00051431 1.184e+06 2024-05-09 03:07:47,904 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.137732 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:07:58,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 109.54 -16790 12006 -28796 -28796 -0.00044764 -0.00072385 0.00045717 1.1843e+06 2024-05-09 03:08:14,874 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.164805 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:08:20,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 108.14 -17088 11852 -28941 -28941 -0.00047622 -0.0002143 0.0003524 1.1845e+06 2024-05-09 03:08:36,614 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.162533 Performance: 67.665 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:08:43,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 110.89 -16710 12153 -28863 -28863 -0.00076195 -0.00060956 0.00033335 1.1848e+06 2024-05-09 03:08:58,628 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.160906 Performance: 67.667 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:09:04,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 109.37 -16906 11987 -28894 -28894 -0.0007048 -0.0007429 0.0003905 1.1851e+06 2024-05-09 03:09:20,420 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.158906 Performance: 67.669 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:09:26,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 108.75 -16974 11920 -28894 -28894 -0.00047622 -0.00067623 -0.00026668 1.1853e+06 2024-05-09 03:09:41,977 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.173642 Performance: 67.671 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:09:48,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 108.45 -17085 11886 -28971 -28971 -0.00076195 -0.00057146 -0.00065718 1.1856e+06 2024-05-09 03:10:03,378 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.151190 Performance: 67.674 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:10:10,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 110.02 -17075 12058 -29133 -29133 -0.00043812 -0.00068575 0.00049527 1.1858e+06 2024-05-09 03:10:27,625 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.157260 Performance: 67.674 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:10:33,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 110.56 -17032 12118 -29150 -29150 -0.00030478 -0.00048574 -0.00030478 1.1861e+06 2024-05-09 03:10:48,815 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.158224 Performance: 67.677 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-09 03:10:55,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 110.52 -17111 12113 -29225 -29225 -0.00045717 -0.00085719 0 1.1863e+06 2024-05-09 03:11:11,391 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.152609 Performance: 67.678 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:11:20,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 111.31 -16941 12200 -29141 -29141 -0.00072385 -0.00076195 -0.00022858 1.1866e+06 2024-05-09 03:11:36,256 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.146320 Performance: 67.679 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:11:41,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 108.77 -17168 11921 -29089 -29089 -0.00049527 -0.00068575 0.00041907 1.187e+06 2024-05-09 03:11:58,596 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.141862 Performance: 67.681 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:12:04,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 111.93 -17240 12268 -29508 -29508 -0.00072385 -0.00080005 -0.00045717 1.1871e+06 2024-05-09 03:12:20,438 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.143694 Performance: 67.683 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:12:32,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 108.07 -17217 11845 -29062 -29062 -0.00045717 -0.00049527 0.00042383 1.1874e+06 2024-05-09 03:12:47,400 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.151616 Performance: 67.682 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:12:56,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 109.67 -17011 12020 -29031 -29031 -3.8097e-05 -0.00089529 -0.00022858 1.1878e+06 2024-05-09 03:13:13,642 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.147645 Performance: 67.682 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:13:21,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 110.29 -16966 12088 -29053 -29053 -0.00062861 -0.00087624 0.00024763 1.188e+06 2024-05-09 03:13:37,171 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.157993 Performance: 67.683 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:13:43,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 108.49 -17299 11891 -29190 -29190 -0.00041907 -0.00060956 0.00057146 1.1883e+06 2024-05-09 03:13:59,010 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.153150 Performance: 67.685 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:14:08,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 110.17 -17159 12074 -29234 -29234 -0.00060956 -0.00061432 0.00057146 1.1885e+06 2024-05-09 03:14:23,285 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.158458 Performance: 67.685 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:14:29,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 109.37 -17334 11987 -29322 -29322 -0.00028573 -0.00060956 -0.00030478 1.1888e+06 2024-05-09 03:14:44,786 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.152422 Performance: 67.688 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:14:51,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 110.6 -16924 12122 -29045 -29045 -0.00055241 -0.00059051 0.00033335 1.1891e+06 2024-05-09 03:15:06,961 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.145721 Performance: 67.690 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:15:14,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 109.35 -17282 11985 -29267 -29267 -0.00060956 -0.00061908 0.00053336 1.1893e+06 2024-05-09 03:15:32,890 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.172792 Performance: 67.689 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:15:39,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 109.56 -17125 12007 -29133 -29133 -0.00062861 -0.00085719 -0.00014287 1.1895e+06 2024-05-09 03:15:54,991 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.154931 Performance: 67.691 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:16:02,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 109.94 -16958 12049 -29007 -29007 -0.00044764 -0.00073337 -0.00015239 1.1898e+06 2024-05-09 03:16:18,526 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.144935 Performance: 67.693 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-09 03:16:25,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 111.98 -16799 12273 -29072 -29072 -0.00055241 -0.00067623 0 1.19e+06 2024-05-09 03:16:40,634 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.149378 Performance: 67.695 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 03:16:47,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 109.42 -17239 11992 -29231 -29231 -0.00049527 -0.00053336 1.9049e-05 1.1903e+06 2024-05-09 03:17:03,466 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.155469 Performance: 67.696 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 03:17:11,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 110.09 -17062 12066 -29127 -29127 -0.00049527 -0.00083814 -0.00027621 1.1906e+06 2024-05-09 03:17:26,611 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.154810 Performance: 67.697 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 03:17:36,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 109.14 -17154 11961 -29116 -29116 -3.8097e-05 -0.00051431 0.00022858 1.1908e+06 2024-05-09 03:17:51,545 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.150929 Performance: 67.698 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 03:17:57,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 111.79 -16948 12252 -29200 -29200 -0.00057146 0.00057146 -0.00045717 1.1911e+06 2024-05-09 03:18:13,272 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.164462 Performance: 67.700 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-09 03:18:19,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 109.24 -17442 11972 -29414 -29414 -0.00030478 -0.00064766 7.6195e-05 1.1913e+06 2024-05-09 03:18:34,009 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.159872 Performance: 67.703 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:18:40,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 107.62 -17233 11795 -29028 -29028 -0.00022858 -0.00055241 -0.00049527 1.1916e+06 2024-05-09 03:18:55,346 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.164823 Performance: 67.705 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:19:01,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 111.37 -17077 12206 -29283 -29283 -0.00047622 -0.00064766 -0.00017144 1.1918e+06 2024-05-09 03:19:16,911 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.156883 Performance: 67.707 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:19:22,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 110.67 -17149 12130 -29278 -29278 -0.0004286 -0.00017144 -0.00028573 1.1921e+06 2024-05-09 03:19:38,564 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.161071 Performance: 67.709 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:19:46,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 112.93 -16733 12378 -29111 -29111 -0.00030478 -0.0006667 0.00055241 1.1923e+06 2024-05-09 03:20:02,473 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.156490 Performance: 67.710 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:20:14,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 109.66 -16773 12019 -28792 -28792 -0.00040955 -0.00055241 0.00030478 1.1925e+06 2024-05-09 03:20:30,093 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.150692 Performance: 67.709 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:20:35,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 109.9 -16820 12046 -28865 -28865 -7.6195e-05 -0.00049527 -1.4287e-05 1.1928e+06 2024-05-09 03:20:51,293 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.144784 Performance: 67.712 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-09 03:20:57,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 109.71 -16897 12024 -28921 -28921 -0.00068575 -0.00030478 0.00045717 1.1931e+06 2024-05-09 03:21:13,823 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.154074 Performance: 67.713 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:21:19,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 108.38 -17404 11879 -29282 -29282 -0.00043812 -0.00076195 -0.00010477 1.1933e+06 2024-05-09 03:21:35,014 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.160606 Performance: 67.716 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:21:42,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 110.22 -16832 12080 -28912 -28912 -0.00030478 -0.00045717 0.00019049 1.1936e+06 2024-05-09 03:21:57,056 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.143654 Performance: 67.718 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:22:03,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 110.1 -17002 12067 -29068 -29068 -0.00068575 -0.00047622 0.00045717 1.1939e+06 2024-05-09 03:22:18,589 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.147026 Performance: 67.720 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:22:27,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 110.86 -17034 12151 -29184 -29184 -0.00034288 -0.00071433 0.0004286 1.1941e+06 2024-05-09 03:22:43,264 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.168600 Performance: 67.721 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:22:47,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 110.58 -17054 12120 -29174 -29174 -0.00053336 -0.00072385 0.00043812 1.1943e+06 2024-05-09 03:23:03,822 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.153968 Performance: 67.723 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:23:09,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 108.98 -17229 11944 -29173 -29173 -0.00038097 -0.00056194 0.00028573 1.1946e+06 2024-05-09 03:23:25,322 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.156891 Performance: 67.726 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:23:32,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 109.64 -16983 12017 -29000 -29000 -0.00040955 -0.00038097 0.00053336 1.1949e+06 2024-05-09 03:23:48,515 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.157858 Performance: 67.727 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-09 03:23:54,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 109.24 -17248 11973 -29221 -29221 -0.00080005 -0.00043336 0.00043812 1.1952e+06 2024-05-09 03:24:10,339 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.155759 Performance: 67.729 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:24:16,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 109.9 -16751 12045 -28796 -28796 -0.00080005 -0.00059051 0.0007048 1.1955e+06 2024-05-09 03:24:31,899 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.150696 Performance: 67.731 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:24:41,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 109.45 -17280 11996 -29275 -29275 -0.00036193 -0.00032383 0.00051431 1.1957e+06 2024-05-09 03:24:57,265 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.155112 Performance: 67.731 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:25:02,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 112.02 -16951 12278 -29228 -29228 -0.00060956 -0.00054289 0.00051431 1.196e+06 2024-05-09 03:25:18,384 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.153092 Performance: 67.734 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:25:24,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 109.06 -17150 11953 -29103 -29103 -0.00080005 -0.00038097 5.7146e-05 1.1963e+06 2024-05-09 03:25:39,955 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.153110 Performance: 67.736 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:25:46,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 111.07 -16716 12174 -28889 -28889 -0.00030478 -0.00076195 0.00020001 1.1965e+06 2024-05-09 03:26:01,606 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.153153 Performance: 67.738 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:26:06,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 110.55 -17316 12117 -29433 -29433 -0.00047622 -0.00080005 0.00032383 1.1967e+06 2024-05-09 03:26:22,272 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.142825 Performance: 67.741 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:26:29,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 109.25 -17193 11973 -29167 -29167 -0.00068575 -0.0006667 0.00014287 1.197e+06 2024-05-09 03:26:45,070 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.146761 Performance: 67.743 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:26:50,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 110.78 -17497 12141 -29639 -29639 -0.00041907 -0.00036193 0.00064766 1.1972e+06 2024-05-09 03:27:06,606 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.151237 Performance: 67.745 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:27:13,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 111.15 -17009 12182 -29191 -29191 -0.00037145 -0.00043812 -0.00014287 1.1975e+06 2024-05-09 03:27:29,427 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.150255 Performance: 67.746 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:27:35,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 109.86 -17348 12041 -29389 -29389 -0.00049527 -0.00071433 -0.00021906 1.1977e+06 2024-05-09 03:27:56,522 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.153876 Performance: 67.745 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:28:04,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 110.32 -16942 12092 -29034 -29034 -0.000781 -0.00055241 -0.00045717 1.198e+06 2024-05-09 03:28:20,890 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.160233 Performance: 67.746 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-09 03:28:25,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 111.22 -17107 12190 -29297 -29297 -0.00050479 -0.00091434 0.00022858 1.1982e+06 2024-05-09 03:28:40,922 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.157702 Performance: 67.749 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:28:45,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 111.19 -16927 12186 -29113 -29113 -0.00065718 -0.00051431 0.00041907 1.1985e+06 2024-05-09 03:29:02,398 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.152354 Performance: 67.751 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:29:09,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 109.63 -16892 12015 -28908 -28908 -0.00053336 -0.00049527 0.00057146 1.1988e+06 2024-05-09 03:29:25,265 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.161076 Performance: 67.753 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:29:32,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 108.93 -17068 11938 -29007 -29007 -0.00038097 -0.00076195 -0.0003524 1.199e+06 2024-05-09 03:29:47,818 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.155313 Performance: 67.755 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:29:54,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 109.8 -16891 12035 -28926 -28926 -0.0006667 -0.00076195 -0.00015239 1.1993e+06 2024-05-09 03:30:10,294 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.156336 Performance: 67.756 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:30:16,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 112.74 -16454 12357 -28811 -28811 -0.00068575 -0.0007429 0.00028573 1.1995e+06 2024-05-09 03:30:35,049 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.152587 Performance: 67.757 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:30:40,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 110.16 -16778 12073 -28851 -28851 -0.00080005 -0.0007429 -0.00022858 1.1998e+06 2024-05-09 03:30:55,666 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.149807 Performance: 67.760 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:31:01,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 109.8 -17226 12034 -29260 -29260 -0.00067623 -0.00049527 0.00029525 1.2e+06 2024-05-09 03:31:17,296 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.144731 Performance: 67.762 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:31:24,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 112.08 -16983 12284 -29267 -29267 -0.00032383 -0.00062861 0.00047622 1.2003e+06 2024-05-09 03:31:40,522 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.159070 Performance: 67.763 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-09 03:31:47,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 110.38 -16919 12098 -29018 -29018 -0.00043812 0.00041907 0.00026668 1.2006e+06 2024-05-09 03:32:02,486 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.162891 Performance: 67.765 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:32:09,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 110.48 -16963 12109 -29072 -29072 -0.00030478 -0.00068575 0.00022858 1.2008e+06 2024-05-09 03:32:24,571 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.160892 Performance: 67.767 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:32:30,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 108.6 -17480 11902 -29383 -29383 -0.00057146 -0.00068575 0.00030478 1.201e+06 2024-05-09 03:32:46,454 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.157888 Performance: 67.769 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:32:52,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 109.39 -16829 11989 -28818 -28818 -0.00011429 -0.00043812 0.00017144 1.2013e+06 2024-05-09 03:33:09,723 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.165577 Performance: 67.770 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:33:16,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 109.95 -17080 12050 -29130 -29130 -0.00052384 -0.00060956 0.00049527 1.2015e+06 2024-05-09 03:33:32,141 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.165236 Performance: 67.772 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:33:38,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 110.22 -16935 12080 -29016 -29016 -0.0006667 -0.00064766 0 1.2018e+06 2024-05-09 03:33:53,626 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.161251 Performance: 67.774 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:34:00,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 110.65 -16905 12127 -29032 -29032 -0.00038097 -0.00081909 -0.00022858 1.202e+06 2024-05-09 03:34:15,737 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.159118 Performance: 67.776 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:34:20,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 111.94 -16851 12268 -29119 -29119 -0.00030478 -0.00069528 0.00048098 1.2023e+06 2024-05-09 03:34:37,587 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.168296 Performance: 67.778 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:34:45,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 109.08 -17327 11955 -29282 -29282 -0.00074766 -0.00080957 -0.00038097 1.2025e+06 2024-05-09 03:35:00,421 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.166358 Performance: 67.780 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-09 03:35:06,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 110.62 -16790 12124 -28914 -28914 -0.00022858 -0.00061908 0.00041907 1.2028e+06 2024-05-09 03:35:21,421 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.159332 Performance: 67.782 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:35:27,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 110.88 -16890 12153 -29043 -29043 -0.00077147 -0.00034288 0.00020954 1.203e+06 2024-05-09 03:35:42,675 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.151325 Performance: 67.785 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:35:48,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 109.46 -17231 11997 -29227 -29227 -0.00017144 -0.0010667 0.00049527 1.2033e+06 2024-05-09 03:36:04,155 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.159947 Performance: 67.787 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:36:09,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 109.87 -17151 12042 -29192 -29192 -7.6195e-05 -0.00043812 -0.00045717 1.2035e+06 2024-05-09 03:36:25,016 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.148989 Performance: 67.790 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:36:30,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 110.64 -17139 12126 -29265 -29265 -0.0007048 -0.00034288 0.00045717 1.2038e+06 2024-05-09 03:36:45,604 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.137434 Performance: 67.792 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:36:53,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 108.89 -17086 11935 -29021 -29021 -0.00049527 -0.00080005 0.00049527 1.2041e+06 2024-05-09 03:37:09,358 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.150670 Performance: 67.793 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:37:17,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 108.9 -17360 11935 -29295 -29295 -0.00024763 -0.00079528 0.00030478 1.2043e+06 2024-05-09 03:37:32,605 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.161673 Performance: 67.795 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:37:37,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 110.37 -17316 12097 -29413 -29413 -0.000781 -0.00058099 0.00047622 1.2046e+06 2024-05-09 03:37:54,175 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.156530 Performance: 67.797 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-09 03:38:00,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 110.01 -17035 12057 -29092 -29092 -0.00023335 -0.00083814 0.00022858 1.2049e+06 2024-05-09 03:38:16,583 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.158969 Performance: 67.799 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:38:25,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 109.46 -17047 11997 -29044 -29044 -0.00049527 -0.00060956 0.00026668 1.2051e+06 2024-05-09 03:38:41,162 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.153974 Performance: 67.799 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:38:48,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 109.29 -17078 11978 -29056 -29056 -0.0006667 -0.00055241 0.00041907 1.2054e+06 2024-05-09 03:39:03,292 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.158433 Performance: 67.801 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:39:11,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 108.52 -17340 11894 -29234 -29234 -0.00075242 -0.00076195 0.00028573 1.2057e+06 2024-05-09 03:39:27,062 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.160140 Performance: 67.802 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:39:33,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 109.2 -17218 11969 -29186 -29186 -0.00047622 -0.0007048 -0.00030478 1.2059e+06 2024-05-09 03:39:49,258 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.159492 Performance: 67.804 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:39:54,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 110.24 -17086 12082 -29168 -29168 -0.00058099 -0.00045717 0.00060956 1.2062e+06 2024-05-09 03:40:10,125 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.148770 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:40:14,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 109.01 -17390 11948 -29338 -29338 -0.00048098 -0.00064766 0.00026668 1.2064e+06 2024-05-09 03:40:31,359 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.154598 Performance: 67.809 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:40:37,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 110.61 -17117 12123 -29240 -29240 -0.00036193 -0.00051431 0.00044764 1.2067e+06 2024-05-09 03:40:52,924 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.164118 Performance: 67.811 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:40:58,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 109.86 -16973 12040 -29014 -29014 -0.00068575 -0.00041907 0.00015239 1.2069e+06 2024-05-09 03:41:13,559 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.151782 Performance: 67.814 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-09 03:41:18,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 109.26 -17343 11975 -29318 -29318 -0.00062861 -0.00068575 0.00043812 1.2072e+06 2024-05-09 03:41:33,422 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.159857 Performance: 67.817 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:41:39,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 109.68 -17006 12021 -29027 -29027 -0.00015715 -0.00057146 -0.00026668 1.2075e+06 2024-05-09 03:41:54,293 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.157277 Performance: 67.820 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:41:59,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 111 -16947 12166 -29113 -29113 -0.00055241 -0.00060956 0.00072385 1.2077e+06 2024-05-09 03:42:14,970 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.163736 Performance: 67.822 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:42:20,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 108.19 -17439 11858 -29297 -29297 -0.00030478 -0.00038097 -0.00053336 1.2079e+06 2024-05-09 03:42:36,512 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.152467 Performance: 67.824 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:42:42,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 108.96 -17106 11942 -29048 -29048 -0.00040002 -0.00059051 2.6192e-05 1.2083e+06 2024-05-09 03:42:57,956 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.160292 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:43:03,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 108.53 -17271 11896 -29166 -29166 -0.00026668 -0.00040002 0.00054289 1.2085e+06 2024-05-09 03:43:19,848 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.145567 Performance: 67.829 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:43:29,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 110.31 -17008 12090 -29098 -29098 -0.00064766 -0.00057146 0.00062861 1.2088e+06 2024-05-09 03:43:48,149 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.156727 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:43:55,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 109.8 -17115 12035 -29150 -29150 -0.00064766 -0.00063813 0.00045717 1.209e+06 2024-05-09 03:44:10,347 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.137481 Performance: 67.829 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:44:18,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 109.26 -16948 11975 -28924 -28924 -0.00060956 -0.00083814 0.00041907 1.2093e+06 2024-05-09 03:44:34,113 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.137349 Performance: 67.830 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:44:42,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 108.29 -17169 11868 -29038 -29038 -0.00033335 -0.0007429 0.00011429 1.2095e+06 2024-05-09 03:45:00,498 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.146471 Performance: 67.829 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:45:06,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 109.09 -17251 11956 -29207 -29207 -0.00049527 -0.00080005 0.00050479 1.2098e+06 2024-05-09 03:45:21,402 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.162260 Performance: 67.832 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-09 03:45:27,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 109.08 -17229 11955 -29184 -29184 -5.7146e-05 -0.00053336 0.00057146 1.21e+06 2024-05-09 03:45:42,929 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.138514 Performance: 67.834 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:45:48,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 109.61 -17065 12013 -29079 -29079 -0.00044288 -0.00022858 0.00015239 1.2102e+06 2024-05-09 03:46:04,339 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.149970 Performance: 67.837 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:46:11,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 108.89 -16985 11934 -28919 -28919 -0.00047622 -0.00041907 -0.00010477 1.2104e+06 2024-05-09 03:46:27,892 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.156139 Performance: 67.838 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:46:35,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 109.07 -17053 11954 -29007 -29007 -0.00076195 -0.00055241 0.00030478 1.2107e+06 2024-05-09 03:46:51,842 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.164033 Performance: 67.838 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:46:57,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 110.12 -16841 12069 -28910 -28910 -0.00072385 -0.00076195 7.6195e-05 1.211e+06 2024-05-09 03:47:13,118 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.164661 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:47:24,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 110.22 -16658 12080 -28738 -28738 -0.00034288 -0.00016191 0.00041907 1.2113e+06 2024-05-09 03:47:41,794 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.164223 Performance: 67.839 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:47:46,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 109.9 -17046 12045 -29091 -29091 -0.00038097 -0.00047622 0.00051431 1.2114e+06 2024-05-09 03:48:04,303 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.165560 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:48:11,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 110.4 -16972 12100 -29071 -29071 -0.00045717 -0.00044764 0.00019049 1.2117e+06 2024-05-09 03:48:26,522 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.157479 Performance: 67.843 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:48:32,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 109.24 -16960 11973 -28933 -28933 -0.00045717 -0.00026668 0.00020954 1.212e+06 2024-05-09 03:48:48,511 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.153474 Performance: 67.844 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:48:57,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 111.17 -16536 12184 -28721 -28721 -0.00068575 -0.00045717 0.00068575 1.2123e+06 2024-05-09 03:49:13,390 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.155503 Performance: 67.845 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:49:30,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 109.91 -16924 12047 -28970 -28970 -0.00048574 -0.00083814 -0.00019049 1.2125e+06 2024-05-09 03:49:46,184 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.159854 Performance: 67.841 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:49:54,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 110.9 -16954 12155 -29109 -29109 -0.00065718 -0.0011239 -0.00049527 1.2127e+06 2024-05-09 03:50:08,435 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.159529 Performance: 67.843 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:50:13,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 110.47 -17035 12107 -29143 -29143 -0.00057146 -0.00041907 0.00045717 1.213e+06 2024-05-09 03:50:30,008 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.162881 Performance: 67.845 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:50:36,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 109.67 -17121 12020 -29141 -29141 -0.00072385 -0.00064766 0.00045717 1.2132e+06 2024-05-09 03:50:52,348 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.170207 Performance: 67.846 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:50:59,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 108.14 -17406 11852 -29258 -29258 -0.00071433 -0.00049527 0.00053336 1.2134e+06 2024-05-09 03:51:14,764 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.163955 Performance: 67.848 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-09 03:51:20,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 109.51 -16974 12002 -28976 -28976 -0.00045717 -0.00077147 0.0007429 1.2137e+06 2024-05-09 03:51:35,730 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.160496 Performance: 67.851 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:51:41,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 110.11 -17111 12068 -29179 -29179 -0.00025716 -0.00051431 0.00036193 1.2139e+06 2024-05-09 03:51:57,040 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.160661 Performance: 67.853 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:52:02,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 108.94 -17306 11939 -29246 -29246 -0.00064766 -0.00068575 0.00062861 1.2141e+06 2024-05-09 03:52:18,342 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.154478 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:52:24,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 108.08 -17152 11845 -28997 -28997 -0.00047622 -0.00043812 9.5243e-05 1.2144e+06 2024-05-09 03:52:39,318 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.151896 Performance: 67.858 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:52:47,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 110.98 -17224 12164 -29387 -29387 -0.0007048 -0.00068575 0.00051431 1.2146e+06 2024-05-09 03:53:02,974 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.148101 Performance: 67.859 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:53:08,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 109.76 -17328 12030 -29358 -29358 -0.00038097 -0.00060956 0.00053336 1.2149e+06 2024-05-09 03:53:23,863 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.146711 Performance: 67.861 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:53:30,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 110.73 -17133 12136 -29269 -29269 -0.00030478 0.00064766 0.00087624 1.2152e+06 2024-05-09 03:53:45,921 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.180262 Performance: 67.863 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:53:54,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 108.02 -17220 11839 -29059 -29059 -0.00050479 -0.00053813 0.00065718 1.2154e+06 2024-05-09 03:54:10,023 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.149372 Performance: 67.864 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:54:18,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 110.08 -17097 12065 -29162 -29162 -0.00057146 -0.00068575 0.00019049 1.2156e+06 2024-05-09 03:54:34,633 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.149207 Performance: 67.865 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:54:41,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 110.52 -16626 12113 -28739 -28739 -0.00072385 -0.00060956 0.00041907 1.2159e+06 2024-05-09 03:54:57,120 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.148490 Performance: 67.866 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-09 03:55:02,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 111.79 -16460 12252 -28712 -28712 -0.00020954 -0.00057146 0.00059051 1.2162e+06 2024-05-09 03:55:20,215 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.158530 Performance: 67.868 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:55:25,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 109.8 -17056 12035 -29091 -29091 -0.00043812 -0.00068575 0.00053336 1.2164e+06 2024-05-09 03:55:40,922 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.157629 Performance: 67.870 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:55:50,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 111.61 -16896 12232 -29128 -29128 -0.00036193 -0.00068575 -0.00045717 1.2166e+06 2024-05-09 03:56:05,588 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.161237 Performance: 67.871 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:56:11,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 110.93 -16943 12158 -29101 -29101 -0.00019049 -0.00068575 0.00057146 1.2169e+06 2024-05-09 03:56:26,490 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.157371 Performance: 67.873 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:56:32,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 109.67 -17113 12020 -29132 -29132 -0.00091434 -0.00072385 0.00047622 1.2171e+06 2024-05-09 03:56:47,524 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.156125 Performance: 67.876 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:56:54,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 109.55 -16879 12007 -28886 -28886 -0.0003524 -0.0007429 0.00059051 1.2174e+06 2024-05-09 03:57:10,379 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.153225 Performance: 67.877 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:57:16,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 110.26 -16930 12085 -29014 -29014 -0.00013334 -0.00045717 0.00031907 1.2177e+06 2024-05-09 03:57:31,524 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.150134 Performance: 67.880 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:57:38,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 110.33 -16973 12092 -29066 -29066 -0.00043812 -0.00049527 0.00060956 1.2179e+06 2024-05-09 03:57:53,973 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.150209 Performance: 67.881 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:57:59,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 112.13 -16838 12290 -29129 -29129 -0.00040955 -0.001181 0.00053336 1.2182e+06 2024-05-09 03:58:15,083 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.161261 Performance: 67.884 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-09 03:58:20,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 110 -17433 12056 -29489 -29489 -0.00060956 -0.00064766 0.00032383 1.2184e+06 2024-05-09 03:58:37,648 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.163938 Performance: 67.885 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-09 03:58:43,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 111.96 -16726 12271 -28997 -28997 -0.0007429 0.00062861 0.00040002 1.2187e+06 2024-05-09 03:58:59,220 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.164233 Performance: 67.888 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-09 03:59:05,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 109.75 -17039 12029 -29068 -29068 -0.00097148 -0.00054289 0.0003143 1.219e+06 2024-05-09 03:59:20,838 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.150859 Performance: 67.890 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-09 03:59:27,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 110.54 -17081 12115 -29196 -29196 -0.00057146 -0.00040002 0.00084767 1.2192e+06 2024-05-09 03:59:43,403 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.157618 Performance: 67.891 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-09 03:59:50,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 110.58 -17083 12120 -29202 -29202 -0.00015239 -0.00061908 0.00057146 1.2195e+06 2024-05-09 04:00:06,025 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.169379 Performance: 67.893 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-09 04:00:12,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 109.99 -17390 12055 -29444 -29444 -0.0007048 -0.00091434 0.00049527 1.2198e+06 2024-05-09 04:00:28,131 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.162867 Performance: 67.895 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-09 04:00:34,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 108.03 -17193 11840 -29033 -29033 -0.00045717 -0.0007429 0.00038097 1.2201e+06 2024-05-09 04:00:50,373 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.158692 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-09 04:00:56,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 111.21 -17099 12188 -29287 -29287 -0.00028573 -0.00049527 0.00034288 1.2203e+06 2024-05-09 04:01:12,060 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.159797 Performance: 67.899 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-09 04:01:18,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 109.44 -17208 11995 -29202 -29202 -0.00045717 0.00045241 0.00022858 1.2205e+06 2024-05-09 04:01:33,567 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.155089 Performance: 67.901 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-09 04:01:39,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 108.99 -17602 11945 -29547 -29547 -0.00047622 -0.00045717 0.00076195 1.2208e+06 2024-05-09 04:01:55,313 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.154497 Performance: 67.903 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:02:01,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 109.33 -17123 11983 -29106 -29106 -0.00032383 -0.00024763 0.00057146 1.2211e+06 2024-05-09 04:02:17,417 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.155276 Performance: 67.905 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:02:23,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 109.95 -17112 12050 -29163 -29163 -0.00060003 -0.00076195 -0.00013334 1.2213e+06 2024-05-09 04:02:39,270 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.155201 Performance: 67.907 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:02:45,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 108.82 -17256 11927 -29183 -29183 -0.00064766 -0.00052384 0.00026668 1.2215e+06 2024-05-09 04:03:00,957 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.158308 Performance: 67.909 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:03:08,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 109.58 -17094 12010 -29103 -29103 -0.00041907 -0.00083814 0.00059051 1.2218e+06 2024-05-09 04:03:23,929 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.158327 Performance: 67.910 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:03:30,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 108.49 -17284 11890 -29174 -29174 -0.00045717 -0.0010382 0.00076195 1.2221e+06 2024-05-09 04:03:46,773 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.167729 Performance: 67.912 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:03:53,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 109.19 -17200 11968 -29167 -29167 -0.00047622 -0.0010096 -0.00017144 1.2223e+06 2024-05-09 04:04:09,229 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.153022 Performance: 67.913 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:04:15,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 111.99 -16834 12274 -29108 -29108 -0.00047622 0.00028573 0.00049527 1.2226e+06 2024-05-09 04:04:42,199 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.147931 Performance: 67.909 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:04:48,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 110.87 -17216 12151 -29368 -29368 -0.0006667 -0.00055241 0.00015239 1.2228e+06 2024-05-09 04:05:04,727 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.143945 Performance: 67.911 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:05:11,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 109.55 -17011 12007 -29018 -29018 -0.00091434 -0.00077147 0.0007429 1.2231e+06 2024-05-09 04:05:27,732 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.150297 Performance: 67.912 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:05:32,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 110.92 -16856 12157 -29013 -29013 -0.00060956 -0.00060956 0.00068575 1.2234e+06 2024-05-09 04:05:48,133 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.157498 Performance: 67.915 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:05:54,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 109.8 -16924 12035 -28958 -28958 -0.00067623 -0.00062861 0.00041907 1.2236e+06 2024-05-09 04:06:09,993 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.158396 Performance: 67.917 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-09 04:06:15,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 110.09 -16988 12066 -29054 -29054 -0.0007048 -0.00080481 0.00016191 1.2239e+06 2024-05-09 04:06:31,276 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.151808 Performance: 67.919 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:06:36,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 111.01 -17122 12167 -29290 -29290 -0.00026668 -0.00060956 0.00034288 1.2242e+06 2024-05-09 04:06:52,975 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.155479 Performance: 67.921 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:07:02,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 109.28 -17128 11977 -29105 -29105 -0.00020954 -0.0005286 0.00034288 1.2244e+06 2024-05-09 04:07:17,384 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.160571 Performance: 67.922 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:07:23,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 112.28 -16740 12306 -29046 -29046 -0.00055241 -0.00024763 0.00041907 1.2248e+06 2024-05-09 04:07:39,191 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.172698 Performance: 67.924 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:07:45,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 110.25 -17016 12084 -29100 -29100 -0.00043812 -0.00072385 0.00044764 1.225e+06 2024-05-09 04:08:00,526 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.155666 Performance: 67.926 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:08:06,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 110.72 -17114 12135 -29249 -29249 -0.00052384 -0.0006667 0.00043812 1.2253e+06 2024-05-09 04:08:21,741 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.141070 Performance: 67.929 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:08:28,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 110.4 -17332 12100 -29432 -29432 -0.00047622 -0.00037859 0.00053336 1.2256e+06 2024-05-09 04:08:43,344 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.168344 Performance: 67.931 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:08:50,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 109.08 -17027 11955 -28982 -28982 -0.00045717 -0.00064766 0.00046669 1.2259e+06 2024-05-09 04:09:06,445 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.168791 Performance: 67.932 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:09:13,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 111.28 -17040 12197 -29236 -29236 -0.00043812 0.00045717 0.00068575 1.2261e+06 2024-05-09 04:09:28,439 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.161307 Performance: 67.934 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-09 04:09:34,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 110.32 -17402 12091 -29493 -29493 -0.00053336 -0.00054289 0.00014287 1.2263e+06 2024-05-09 04:09:49,563 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.166640 Performance: 67.936 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:09:55,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 110.86 -17019 12150 -29169 -29169 -0.00088576 -0.00087624 0.00053336 1.2266e+06 2024-05-09 04:10:11,173 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.173643 Performance: 67.939 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:10:17,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 109.08 -17259 11956 -29215 -29215 -0.00047622 -0.00034288 0.00051431 1.2269e+06 2024-05-09 04:10:33,044 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.175962 Performance: 67.941 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:10:38,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 112.51 -16692 12332 -29024 -29024 -0.0007048 -0.00064766 0.00043812 1.2272e+06 2024-05-09 04:10:54,874 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.162530 Performance: 67.943 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:10:59,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 110.27 -16988 12086 -29074 -29074 -0.00028573 -0.0003905 0.000781 1.2275e+06 2024-05-09 04:11:15,228 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.145138 Performance: 67.945 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:11:18,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 110.26 -17022 12085 -29106 -29106 -0.00043812 -0.00072385 0.00080005 1.2277e+06 2024-05-09 04:11:35,488 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.149680 Performance: 67.948 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:11:43,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 111.29 -17009 12197 -29207 -29207 -0.00034288 -0.00034288 0.00064766 1.228e+06 2024-05-09 04:11:59,245 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.154124 Performance: 67.949 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:12:05,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 108.72 -17221 11916 -29137 -29137 -0.0004286 -0.00076195 0.00062861 1.2283e+06 2024-05-09 04:12:21,375 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.154008 Performance: 67.951 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:12:27,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 109.36 -17084 11986 -29070 -29070 -0.00057146 -0.00064766 -0.00022858 1.2286e+06 2024-05-09 04:12:42,539 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.154914 Performance: 67.953 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-09 04:12:49,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 110.85 -17258 12149 -29407 -29407 -0.00045717 -0.00060956 0.00056194 1.2288e+06 2024-05-09 04:13:04,662 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.154928 Performance: 67.955 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:13:11,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 110.4 -16994 12100 -29093 -29093 -0.00081909 -0.00065718 0.00052384 1.2291e+06 2024-05-09 04:13:26,965 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.158179 Performance: 67.957 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:13:32,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 110.42 -17071 12102 -29173 -29173 -0.00020001 -0.00045717 0.00054289 1.2293e+06 2024-05-09 04:13:48,947 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.144921 Performance: 67.959 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:13:58,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 111.31 -16973 12200 -29173 -29173 -0.0007048 -0.00047622 0.00030478 1.2296e+06 2024-05-09 04:14:14,846 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.151629 Performance: 67.959 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:14:20,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 109.93 -17036 12048 -29085 -29085 -0.0006667 -0.00060956 0.000781 1.2298e+06 2024-05-09 04:14:35,774 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.152696 Performance: 67.961 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:14:43,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 110.06 -17269 12062 -29331 -29331 -0.00028573 -0.00021906 0.00020954 1.2301e+06 2024-05-09 04:14:59,433 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.147554 Performance: 67.962 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:15:06,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 110.97 -17078 12163 -29240 -29240 -0.00087624 -0.0006667 0.00032859 1.2304e+06 2024-05-09 04:15:22,884 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.150743 Performance: 67.963 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:15:30,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 109.51 -17057 12003 -29060 -29060 -0.00076195 -0.00073337 0.00049527 1.2306e+06 2024-05-09 04:15:46,503 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.147217 Performance: 67.964 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:15:52,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 109.89 -17152 12044 -29195 -29195 -0.00047622 -0.00028573 0.00053336 1.2308e+06 2024-05-09 04:16:08,170 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.158779 Performance: 67.966 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:16:15,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 109.51 -17215 12002 -29217 -29217 -0.00030478 -0.00083814 0.00083814 1.2311e+06 2024-05-09 04:16:31,093 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.150883 Performance: 67.968 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:16:37,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 109.43 -17221 11994 -29215 -29215 -0.00076195 -0.00049527 0.00054289 1.2313e+06 2024-05-09 04:16:53,225 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.134565 Performance: 67.970 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-09 04:16:59,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 109.5 -17135 12001 -29136 -29136 -0.00053813 -0.00062861 0.00045717 1.2316e+06 2024-05-09 04:17:15,648 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.154018 Performance: 67.971 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:17:20,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 109.78 -17059 12032 -29091 -29091 -0.00028573 -0.00080005 0.00041907 1.2318e+06 2024-05-09 04:17:36,685 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.156910 Performance: 67.974 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:17:43,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 108.39 -17515 11879 -29394 -29394 -0.00064766 -0.00076195 0.00060956 1.2321e+06 2024-05-09 04:17:59,844 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.158516 Performance: 67.975 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:18:06,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 107.27 -16882 11757 -28639 -28639 -0.00072385 -0.00068575 0.00036193 1.2324e+06 2024-05-09 04:18:22,308 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.157236 Performance: 67.977 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:18:27,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 110.37 -16835 12096 -28932 -28932 -0.00057146 -0.00083814 0.00058099 1.2326e+06 2024-05-09 04:18:43,574 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.156022 Performance: 67.979 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:18:49,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 111.47 -16958 12217 -29175 -29175 -0.00038097 -0.00067147 0 1.2329e+06 2024-05-09 04:19:06,207 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.150648 Performance: 67.980 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:19:12,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 109.88 -17064 12043 -29107 -29107 -0.00053336 -0.00095243 0.00017144 1.2331e+06 2024-05-09 04:19:28,442 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.164757 Performance: 67.982 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:19:33,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 110.05 -17232 12062 -29294 -29294 -0.0007048 -0.00073337 0.00057146 1.2333e+06 2024-05-09 04:19:48,864 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.156446 Performance: 67.985 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:19:55,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 110.41 -16926 12101 -29027 -29027 -0.0007429 -0.0001381 0.00051908 1.2336e+06 2024-05-09 04:20:11,150 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.160194 Performance: 67.987 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:20:16,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 109.59 -17006 12012 -29018 -29018 -0.00053336 -0.00076195 0.00059527 1.2339e+06 2024-05-09 04:20:32,224 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.155155 Performance: 67.989 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:20:41,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 109.92 -17141 12048 -29189 -29189 -0.00047622 -0.00056194 0.00062861 1.2341e+06 2024-05-09 04:20:56,416 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.147696 Performance: 67.990 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:21:13,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 108.91 -17328 11937 -29265 -29265 -0.00076195 -0.00062861 0.0005286 1.2344e+06 2024-05-09 04:21:28,228 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.155971 Performance: 67.986 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:21:34,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 109.72 -17200 12025 -29225 -29225 -0.00043812 -0.00091434 0.00072385 1.2347e+06 2024-05-09 04:21:50,969 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.156130 Performance: 67.988 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-09 04:21:56,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 108.39 -17390 11879 -29269 -29269 -0.00056194 -0.0007048 0.00032383 1.2349e+06 2024-05-09 04:22:12,289 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.157322 Performance: 67.990 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:22:17,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 110.37 -16980 12097 -29077 -29077 -0.00041907 -0.00060956 0.00022858 1.2352e+06 2024-05-09 04:22:33,154 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.159555 Performance: 67.992 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:22:38,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 110.22 -17210 12080 -29290 -29290 -0.00072385 -0.00055241 0.00050479 1.2355e+06 2024-05-09 04:22:53,516 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.149415 Performance: 67.995 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:22:58,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 112.54 -16775 12334 -29109 -29109 -0.00034288 -0.00051431 0.00083814 1.2358e+06 2024-05-09 04:23:15,476 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.153670 Performance: 67.997 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:23:20,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 110.17 -16956 12075 -29031 -29031 -0.00049527 -0.00064766 0.00030478 1.236e+06 2024-05-09 04:23:36,951 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.159267 Performance: 67.999 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:23:43,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 109.96 -16965 12052 -29017 -29017 0 -0.00028573 0.00099053 1.2363e+06 2024-05-09 04:23:59,235 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.155039 Performance: 68.001 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:24:05,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 110.44 -16898 12104 -29002 -29002 -0.00049527 -0.00034288 0.00037145 1.2366e+06 2024-05-09 04:24:21,124 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.155002 Performance: 68.003 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:24:25,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 111.42 -16667 12211 -28878 -28878 -0.00052384 -0.00045717 0.00052384 1.2368e+06 2024-05-09 04:24:42,612 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.158354 Performance: 68.005 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-09 04:24:48,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 110.12 -17028 12070 -29098 -29098 -0.00075242 -0.00072385 0.00081909 1.2371e+06 2024-05-09 04:25:03,428 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.152462 Performance: 68.008 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:25:08,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 110.81 -16865 12144 -29010 -29010 -0.00030478 -0.00057146 0.00056194 1.2373e+06 2024-05-09 04:25:25,544 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.154539 Performance: 68.010 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:25:30,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 109.69 -16940 12023 -28963 -28963 -0.00013334 -0.00032383 0.00060956 1.2376e+06 2024-05-09 04:25:46,384 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.158602 Performance: 68.012 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:25:52,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 109.76 -17048 12030 -29078 -29078 -0.00034288 -0.00064766 0.00089529 1.2378e+06 2024-05-09 04:26:07,939 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.156828 Performance: 68.014 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:26:16,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 111.01 -16963 12166 -29130 -29130 -0.00076195 -0.00043812 0.00030478 1.2381e+06 2024-05-09 04:26:31,332 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.157079 Performance: 68.015 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:26:37,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 110.82 -16987 12146 -29133 -29133 -0.00049527 -0.0003524 0.00060956 1.2383e+06 2024-05-09 04:26:53,824 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.155969 Performance: 68.017 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:26:58,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 110.23 -17032 12081 -29113 -29113 -0.00022858 -0.00045717 0.00085719 1.2386e+06 2024-05-09 04:27:14,691 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.158581 Performance: 68.019 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:27:19,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 110.96 -16991 12161 -29152 -29152 -0.00055241 -0.00076195 0.00030478 1.2389e+06 2024-05-09 04:27:35,366 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.158158 Performance: 68.022 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:27:49,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 109.28 -16976 11977 -28953 -28953 -0.00034288 -0.00045717 0.00060956 1.2391e+06 2024-05-09 04:28:04,704 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.159669 Performance: 68.020 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:28:10,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 109.4 -17134 11991 -29125 -29125 -0.00032383 -0.00057146 0.00036193 1.2394e+06 2024-05-09 04:28:24,782 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.130777 Performance: 68.023 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:28:34,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 110.68 -16948 12131 -29079 -29079 -0.00044764 -0.00055241 0.00083814 1.2396e+06 2024-05-09 04:28:50,331 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.141441 Performance: 68.023 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:28:58,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 108.48 -17154 11890 -29044 -29044 -0.00072385 -0.00051431 0.000781 1.2399e+06 2024-05-09 04:29:13,844 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.147924 Performance: 68.024 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:29:20,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 110.44 -16960 12104 -29064 -29064 -0.00062861 -0.00076195 0.0005667 1.2401e+06 2024-05-09 04:29:35,941 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.172939 Performance: 68.026 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:29:59,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 108.81 -17073 11926 -28999 -28999 -0.00068575 -0.00060956 0.00028573 1.2404e+06 2024-05-09 04:30:15,315 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.161935 Performance: 68.018 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:30:35,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 111.24 -17011 12192 -29204 -29204 -0.00044288 -0.00011429 0.0003143 1.2406e+06 2024-05-09 04:30:50,653 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.150296 Performance: 68.012 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:30:57,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 108.58 -17038 11900 -28938 -28938 -0.00054289 -0.00062861 0.00059051 1.241e+06 2024-05-09 04:31:12,462 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.142737 Performance: 68.014 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:31:19,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 109.12 -17227 11960 -29187 -29187 -0.00068575 -0.00088576 0.00026668 1.2412e+06 2024-05-09 04:31:36,213 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.142324 Performance: 68.015 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:31:45,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 111.4 -17037 12210 -29246 -29246 -0.00019049 -0.00053336 0.00043812 1.2414e+06 2024-05-09 04:32:01,637 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.139907 Performance: 68.015 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:32:05,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 111.01 -17011 12167 -29179 -29179 -0.00053336 -0.00065718 0.00030478 1.2418e+06 2024-05-09 04:32:23,217 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.147376 Performance: 68.017 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:32:29,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 110.96 -17671 12161 -29833 -29833 -0.00059051 -0.00068575 0.00032383 1.2419e+06 2024-05-09 04:32:44,974 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.156167 Performance: 68.019 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:32:52,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 110.26 -17448 12085 -29533 -29533 -0.0003905 -0.00060956 0.00068575 1.2422e+06 2024-05-09 04:33:08,211 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.147759 Performance: 68.021 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:33:13,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 109.35 -17246 11985 -29231 -29231 -0.0004286 -0.00072385 0.00034288 1.2425e+06 2024-05-09 04:33:29,824 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.137158 Performance: 68.023 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-09 04:33:37,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 111.01 -16933 12167 -29100 -29100 -0.00021906 -0.00040955 0.00062861 1.2428e+06 2024-05-09 04:33:51,872 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.163361 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:33:57,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 110.42 -17040 12102 -29142 -29142 -0.00068575 -0.00071433 0.00049527 1.243e+06 2024-05-09 04:34:12,657 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.140267 Performance: 68.027 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:34:18,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 109.77 -17315 12031 -29347 -29347 -0.0007048 -0.00064766 0.00077147 1.2432e+06 2024-05-09 04:34:33,864 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.147737 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:34:44,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 110.64 -17143 12126 -29269 -29269 -0.00072385 -0.00047622 0.00057146 1.2435e+06 2024-05-09 04:34:59,158 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.159463 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:35:05,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 110.56 -17045 12117 -29162 -29162 -0.00053336 -0.00020954 0.0003524 1.2438e+06 2024-05-09 04:35:20,534 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.157527 Performance: 68.032 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:35:26,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 108.13 -17418 11851 -29268 -29268 -0.00068575 -0.00034288 0.00079052 1.244e+06 2024-05-09 04:35:41,683 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.157374 Performance: 68.034 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:35:48,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 109.37 -16801 11987 -28788 -28788 -0.00062861 -0.00083814 0.0007048 1.2444e+06 2024-05-09 04:36:03,539 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.158720 Performance: 68.036 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:36:09,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 109.98 -17053 12054 -29106 -29106 -0.00041907 -0.00049527 0.00045717 1.2446e+06 2024-05-09 04:36:24,043 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.153119 Performance: 68.039 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-09 04:36:31,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 109.91 -17171 12047 -29218 -29218 -0.00083814 -0.00064766 0.00072385 1.2448e+06 2024-05-09 04:36:45,852 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.157357 Performance: 68.041 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:36:52,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 108.63 -17126 11906 -29033 -29033 -0.0004286 -0.00041907 0.00049527 1.2451e+06 2024-05-09 04:37:07,032 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.146465 Performance: 68.043 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:37:11,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 110.88 -17074 12152 -29226 -29226 -0.00053336 -0.00063813 0.00076195 1.2453e+06 2024-05-09 04:37:27,476 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.133268 Performance: 68.046 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:37:34,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 110.78 -16969 12141 -29111 -29111 -0.00079052 -0.00047622 0.00038097 1.2456e+06 2024-05-09 04:37:49,908 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.154127 Performance: 68.047 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:38:00,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 109.6 -17102 12012 -29114 -29114 -0.00051431 -0.0004286 9.5243e-05 1.2459e+06 2024-05-09 04:38:16,062 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.144034 Performance: 68.047 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:38:25,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 110.04 -17030 12061 -29091 -29091 -0.00022858 -0.00017144 0.00032383 1.2462e+06 2024-05-09 04:38:40,594 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.142659 Performance: 68.047 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:38:46,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 109.81 -17045 12036 -29081 -29081 -2.8573e-05 -0.00033335 0.00089529 1.2465e+06 2024-05-09 04:39:01,948 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.144844 Performance: 68.050 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:39:08,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 111.56 -16977 12227 -29203 -29203 -0.00034288 -0.00053336 0.00047622 1.2466e+06 2024-05-09 04:39:24,590 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.138532 Performance: 68.051 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:39:30,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 111.15 -17183 12182 -29365 -29365 -0.0006667 -0.00060956 0.00077147 1.2469e+06 2024-05-09 04:39:46,143 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.159887 Performance: 68.053 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:39:54,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 110.55 -17179 12116 -29295 -29295 -0.00060956 -0.00045717 0.00045717 1.2472e+06 2024-05-09 04:40:10,286 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.149752 Performance: 68.054 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:40:16,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 109.58 -17310 12010 -29320 -29320 -0.00045717 -0.00045717 0.00076195 1.2474e+06 2024-05-09 04:40:32,587 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.140385 Performance: 68.056 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-09 04:40:39,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 109.14 -17034 11962 -28995 -28995 -0.00059051 -0.00087624 0.00038097 1.2477e+06 2024-05-09 04:40:54,865 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.140287 Performance: 68.057 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:41:00,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 109.11 -17325 11959 -29284 -29284 -0.0007048 -0.00056194 0.0007048 1.2479e+06 2024-05-09 04:41:16,196 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.153120 Performance: 68.060 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:41:26,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 111.37 -16886 12207 -29092 -29092 -0.00034288 -0.00064766 0.00080957 1.2482e+06 2024-05-09 04:41:41,596 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.146616 Performance: 68.060 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:41:50,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 110.46 -17142 12107 -29249 -29249 -0.00022858 -0.00033335 0.00075242 1.2485e+06 2024-05-09 04:42:05,795 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.150103 Performance: 68.060 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:42:14,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 111.83 -17033 12256 -29289 -29289 -0.00041907 -0.00072385 0.00049527 1.2487e+06 2024-05-09 04:42:29,467 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.153778 Performance: 68.061 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:42:35,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 108.86 -17398 11931 -29330 -29330 -0.00076195 -0.000781 0.00029525 1.249e+06 2024-05-09 04:42:51,045 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.165266 Performance: 68.063 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:42:58,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 109.89 -17213 12045 -29258 -29258 -0.00053336 -0.00060956 0.00043812 1.2492e+06 2024-05-09 04:43:13,767 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.149897 Performance: 68.065 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:43:22,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 108.81 -17073 11926 -29000 -29000 -0.00059051 -0.00047622 0.00030478 1.2495e+06 2024-05-09 04:43:40,705 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.163869 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:43:52,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 109.32 -17389 11982 -29371 -29371 -0.00026668 -0.00057146 9.5243e-05 1.2497e+06 2024-05-09 04:44:08,684 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.137407 Performance: 68.062 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:44:14,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 110.04 -17304 12061 -29365 -29365 -0.00022858 -0.0011048 0.00044764 1.2499e+06 2024-05-09 04:44:31,142 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.146925 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:44:37,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 110.12 -17232 12069 -29301 -29301 -0.0006667 -0.0010286 0.00064766 1.2502e+06 2024-05-09 04:44:53,606 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.144457 Performance: 68.066 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:44:59,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 109.19 -17625 11968 -29593 -29593 -0.00040002 -0.00080005 0.00018096 1.2504e+06 2024-05-09 04:45:15,638 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.136800 Performance: 68.067 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:45:20,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 109.85 -17236 12040 -29276 -29276 -0.00017144 -0.0007048 0.00040002 1.2507e+06 2024-05-09 04:45:37,869 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.140669 Performance: 68.069 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:45:46,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 109.27 -17512 11976 -29488 -29488 -0.00053336 -0.00076195 0.00061908 1.251e+06 2024-05-09 04:46:01,178 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.146434 Performance: 68.070 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:46:06,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 110.35 -17228 12095 -29323 -29323 -0.00059051 -0.00048574 0.00030002 1.2512e+06 2024-05-09 04:46:23,765 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.157454 Performance: 68.072 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:46:30,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 110.53 -17094 12114 -29208 -29208 -0.00019049 -0.00049527 0.00085243 1.2515e+06 2024-05-09 04:46:44,880 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.145787 Performance: 68.074 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-09 04:46:51,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 109.62 -17137 12014 -29151 -29151 -0.00053336 -0.0012763 0.00043812 1.2518e+06 2024-05-09 04:47:07,065 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.154407 Performance: 68.076 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 04:47:13,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 109.74 -17094 12028 -29122 -29122 -0.00045717 -0.00038097 0.00052384 1.252e+06 2024-05-09 04:47:29,386 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.154932 Performance: 68.078 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 04:47:35,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 110.28 -16836 12086 -28922 -28922 -0.00040002 -0.00060956 0.00051431 1.2523e+06 2024-05-09 04:47:51,314 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.161756 Performance: 68.080 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 04:47:58,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 110.64 -16969 12127 -29095 -29095 -0.00015239 -0.0007429 0.00049527 1.2525e+06 2024-05-09 04:48:13,189 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.157388 Performance: 68.081 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 04:48:18,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 108.55 -17195 11897 -29092 -29092 -0.0006667 -0.00046669 0.00032383 1.2528e+06 2024-05-09 04:48:34,098 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.150925 Performance: 68.084 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-09 04:48:40,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 111.27 -17043 12196 -29239 -29239 -0.00063813 -0.00045717 0.00041907 1.253e+06 2024-05-09 04:48:55,811 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.163594 Performance: 68.086 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 04:49:02,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 111 -17220 12166 -29386 -29386 -0.00071433 -0.00095243 0.00062861 1.2533e+06 2024-05-09 04:49:17,211 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.150787 Performance: 68.088 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 04:49:23,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 111.15 -16906 12182 -29088 -29088 -0.00072385 -0.00068575 0.00049527 1.2536e+06 2024-05-09 04:49:38,549 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.160658 Performance: 68.090 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-09 04:49:45,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 109.71 -17082 12024 -29106 -29106 -0.00045717 -0.00030478 0.00040955 1.2538e+06 2024-05-09 04:50:00,739 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.156937 Performance: 68.092 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:50:08,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 110.95 -16650 12160 -28810 -28810 -0.00053336 -0.00030478 0.00095243 1.2541e+06 2024-05-09 04:50:23,527 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.143670 Performance: 68.093 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:50:30,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 110.73 -17066 12137 -29203 -29203 -0.00057146 -0.001162 0.00072385 1.2543e+06 2024-05-09 04:50:46,531 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.156431 Performance: 68.095 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:50:53,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 109.05 -17085 11952 -29037 -29037 -0.00030478 -0.00079052 0.00082862 1.2546e+06 2024-05-09 04:51:09,146 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.155727 Performance: 68.096 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:51:16,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 109.98 -16994 12054 -29048 -29048 -0.00060956 -0.00060003 0.00064766 1.2549e+06 2024-05-09 04:51:32,042 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.150312 Performance: 68.098 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:51:40,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 111.15 -16960 12182 -29142 -29142 -0.00076195 -0.00068575 0.00053336 1.2551e+06 2024-05-09 04:51:55,685 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.154161 Performance: 68.099 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:52:02,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 109.38 -16977 11988 -28965 -28965 -0.00052384 -0.00080005 0.00030478 1.2554e+06 2024-05-09 04:52:17,383 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.155631 Performance: 68.101 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:52:26,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 110.93 -17050 12159 -29208 -29208 -0.00060956 -0.00041907 0.00053336 1.2556e+06 2024-05-09 04:52:41,251 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.146492 Performance: 68.101 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:52:48,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 110.39 -16785 12099 -28884 -28884 -0.00047622 -0.00051431 0.00053336 1.2559e+06 2024-05-09 04:53:03,982 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.142994 Performance: 68.103 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:53:12,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 109.92 -17268 12048 -29315 -29315 -0.00064766 -0.00055241 0.00055241 1.2561e+06 2024-05-09 04:53:27,624 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.154102 Performance: 68.104 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:53:33,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 110.05 -16887 12061 -28948 -28948 -0.00087624 -0.00033335 0.00030478 1.2564e+06 2024-05-09 04:53:50,843 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.153945 Performance: 68.105 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:53:57,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 112.27 -16775 12305 -29081 -29081 -0.00041907 -0.00059051 0.00068575 1.2566e+06 2024-05-09 04:54:11,983 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.156066 Performance: 68.107 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:54:18,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 110.27 -16743 12086 -28829 -28829 -0.00051431 -0.00076195 0.00057146 1.2569e+06 2024-05-09 04:54:34,130 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.134551 Performance: 68.109 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-09 04:54:41,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 110.18 -17171 12076 -29247 -29247 -0.0007048 -0.00060956 0.00068575 1.2571e+06 2024-05-09 04:54:55,515 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.147439 Performance: 68.111 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:55:02,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 110.18 -17033 12076 -29108 -29108 -0.00087624 -0.0007429 0.0002524 1.2574e+06 2024-05-09 04:55:17,291 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.151510 Performance: 68.113 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:55:24,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 111.12 -16765 12179 -28944 -28944 -0.00030478 -0.00059051 0.00056194 1.2577e+06 2024-05-09 04:55:39,839 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.151060 Performance: 68.115 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:55:45,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 110.15 -17045 12073 -29118 -29118 -0.00040955 -0.00045717 0.00057146 1.258e+06 2024-05-09 04:56:00,374 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.144528 Performance: 68.117 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:56:04,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 111.77 -17114 12250 -29364 -29364 -0.00047622 -0.00076195 0.00069528 1.2582e+06 2024-05-09 04:56:21,486 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.143122 Performance: 68.120 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:56:28,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 109.75 -16991 12029 -29020 -29020 -0.00060956 -0.00058099 0.00083814 1.2585e+06 2024-05-09 04:56:43,715 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.156484 Performance: 68.121 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:56:47,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 110.28 -17190 12087 -29277 -29277 -0.00015239 -0.00062861 0.00068575 1.2587e+06 2024-05-09 04:57:03,939 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.133078 Performance: 68.124 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:57:11,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 110.16 -17015 12074 -29089 -29089 -0.00049527 -0.00076671 0.00057146 1.259e+06 2024-05-09 04:57:26,885 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.140619 Performance: 68.126 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-09 04:57:32,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 109.65 -16981 12018 -28999 -28999 -6.667e-05 -0.00047622 0.00057146 1.2593e+06 2024-05-09 04:57:47,835 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.142359 Performance: 68.128 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:57:54,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 108.25 -17270 11864 -29134 -29134 -0.00041907 -0.0003143 0.00026668 1.2596e+06 2024-05-09 04:58:10,189 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.141828 Performance: 68.130 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:58:14,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 109.54 -16790 12006 -28795 -28795 -0.00052384 -0.00043812 0.00043812 1.2598e+06 2024-05-09 04:58:31,411 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.141377 Performance: 68.132 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:58:36,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 108.75 -17139 11919 -29058 -29058 -0.00053336 -0.00076195 0.00036193 1.26e+06 2024-05-09 04:58:52,594 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.136863 Performance: 68.134 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:58:57,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 110.07 -16980 12064 -29044 -29044 -0.00080005 -0.00072385 0.00080005 1.2603e+06 2024-05-09 04:59:13,176 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.162516 Performance: 68.137 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:59:18,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 113.04 -16492 12389 -28881 -28881 -0.00020954 -0.00028573 0.00072385 1.2606e+06 2024-05-09 04:59:36,257 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.153367 Performance: 68.138 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 04:59:42,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 109.35 -16992 11985 -28976 -28976 -0.00073337 -0.00063813 0.00022858 1.2608e+06 2024-05-09 04:59:57,434 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.159294 Performance: 68.140 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 05:00:04,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 109.87 -16999 12042 -29041 -29041 -0.00068575 -0.000781 0.00032383 1.261e+06 2024-05-09 05:00:19,293 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.156865 Performance: 68.142 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-09 05:00:24,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 109.89 -16878 12045 -28922 -28922 -0.00040002 -0.00043812 0.00041907 1.2613e+06 2024-05-09 05:00:38,955 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.138859 Performance: 68.145 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:00:49,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 110.91 -16835 12156 -28991 -28991 -0.00041907 -0.00045717 0.00041907 1.2615e+06 2024-05-09 05:01:04,604 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.156427 Performance: 68.145 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:01:12,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 111.18 -16737 12186 -28923 -28923 -0.00044764 -0.00028573 0.00080005 1.2619e+06 2024-05-09 05:01:27,415 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.132653 Performance: 68.147 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:01:36,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 108.39 -16916 11880 -28796 -28796 -0.00034288 -0.00083814 0.00064766 1.2621e+06 2024-05-09 05:01:51,768 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.139499 Performance: 68.147 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:01:59,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 109.97 -16898 12052 -28951 -28951 -0.00045717 -0.00034288 0.00072861 1.2623e+06 2024-05-09 05:02:14,767 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.140206 Performance: 68.148 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:02:20,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 111.4 -16895 12209 -29105 -29105 -0.00045717 -0.00040955 0.0007048 1.2626e+06 2024-05-09 05:02:35,718 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.144304 Performance: 68.151 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:02:40,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 109.6 -17144 12013 -29157 -29157 -0.00022858 -0.00059051 0.00034288 1.2628e+06 2024-05-09 05:02:56,420 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.145809 Performance: 68.153 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:03:01,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 110.05 -17011 12062 -29073 -29073 -0.00081909 -0.00095243 0.00045717 1.263e+06 2024-05-09 05:03:16,667 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.139869 Performance: 68.156 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:03:20,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 108.72 -17213 11916 -29129 -29129 -0.00059527 -0.00041907 0.00058099 1.2633e+06 2024-05-09 05:03:38,795 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.152426 Performance: 68.158 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:03:43,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 110.41 -17220 12101 -29321 -29321 -0.00062861 -0.00057146 0.00040002 1.2635e+06 2024-05-09 05:04:03,650 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.145796 Performance: 68.158 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:04:09,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 109.89 -16875 12044 -28918 -28918 -0.00036193 -0.00064766 0.00051431 1.2638e+06 2024-05-09 05:04:25,246 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.146425 Performance: 68.160 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:04:32,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 109.05 -17533 11952 -29485 -29485 -0.00030478 -0.00060956 0.00034288 1.264e+06 2024-05-09 05:04:47,802 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.149742 Performance: 68.162 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:04:54,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 109.56 -17213 12008 -29222 -29222 -0.00045717 0 0.00080005 1.2643e+06 2024-05-09 05:05:10,143 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.146342 Performance: 68.163 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:05:24,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 109.05 -17415 11952 -29368 -29368 -0.00060956 -0.00020477 0.00060003 1.2645e+06 2024-05-09 05:05:39,885 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.155586 Performance: 68.161 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-09 05:05:44,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 111.09 -16923 12175 -29099 -29099 -0.00040002 -0.00051431 0.00076195 1.2648e+06 2024-05-09 05:06:01,380 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.147065 Performance: 68.163 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:06:07,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 110.92 -17480 12157 -29637 -29637 -0.00059051 -0.00085719 0.00051431 1.2649e+06 2024-05-09 05:06:22,973 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.153223 Performance: 68.165 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:06:27,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 110.45 -17060 12106 -29166 -29166 -0.00022858 -0.00081909 0.00064766 1.2653e+06 2024-05-09 05:06:45,047 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.147355 Performance: 68.167 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:06:51,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 111.31 -17148 12200 -29348 -29348 -0.00075242 -0.0007429 0.00060956 1.2655e+06 2024-05-09 05:07:06,223 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.148647 Performance: 68.169 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:07:13,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 111.02 -16921 12168 -29089 -29089 -0.00037145 -0.0010191 0.00083814 1.2658e+06 2024-05-09 05:07:28,530 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.148780 Performance: 68.171 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:07:35,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 109.58 -17067 12010 -29077 -29077 -0.00076195 -0.00051431 0.00077147 1.2661e+06 2024-05-09 05:07:50,216 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.154399 Performance: 68.173 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:07:56,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 107.9 -17568 11826 -29394 -29394 -0.00055241 -0.00057146 0.0003143 1.2663e+06 2024-05-09 05:08:12,495 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.160896 Performance: 68.174 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:08:19,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 110.61 -17198 12123 -29321 -29321 -0.00025716 -0.00054289 0.00059051 1.2665e+06 2024-05-09 05:08:33,812 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.157096 Performance: 68.177 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:08:37,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 110.71 -17254 12134 -29387 -29387 -0.00038097 -0.00062861 0.00051431 1.2668e+06 2024-05-09 05:08:55,983 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.183323 Performance: 68.178 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:09:07,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 109.55 -17415 12006 -29422 -29422 -0.00085719 -0.00068575 0.00059051 1.2671e+06 2024-05-09 05:09:22,774 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.157005 Performance: 68.178 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:09:28,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 108.88 -17267 11934 -29200 -29200 -0.00041907 -0.00033335 0.00043812 1.2674e+06 2024-05-09 05:09:44,760 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.154213 Performance: 68.179 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:09:50,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 110.53 -16983 12114 -29097 -29097 -0.00032383 -0.00083814 0.00053336 1.2676e+06 2024-05-09 05:10:06,101 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.152503 Performance: 68.182 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:10:12,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 109.41 -17080 11991 -29072 -29072 -0.00080005 -0.00062861 0.00053336 1.2679e+06 2024-05-09 05:10:26,126 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.129202 Performance: 68.184 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:10:51,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 110.35 -17310 12095 -29405 -29405 -0.00032383 -0.00067623 0.00077623 1.2681e+06 2024-05-09 05:11:05,972 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.184004 Performance: 68.177 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:11:12,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 109.19 -17136 11967 -29103 -29103 -0.00064766 -0.0003143 0.00060956 1.2684e+06 2024-05-09 05:11:26,660 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.144403 Performance: 68.179 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:11:35,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 110.51 -17143 12112 -29255 -29255 -6.1908e-05 -0.00062861 0.00059051 1.2686e+06 2024-05-09 05:11:51,183 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.142781 Performance: 68.180 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:12:02,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 109.2 -17051 11968 -29019 -29019 -0.00051431 -0.00048574 0.00044764 1.2689e+06 2024-05-09 05:12:18,111 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.149627 Performance: 68.179 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:12:58,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 109.35 -17149 11985 -29134 -29134 -0.00055241 -0.00053336 0.00068575 1.2691e+06 2024-05-09 05:13:14,977 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.151029 Performance: 68.162 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:13:22,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 110.66 -16923 12129 -29052 -29052 -0.0004905 -0.00025716 0.00036193 1.2694e+06 2024-05-09 05:13:37,200 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.150875 Performance: 68.163 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:13:44,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 109.4 -17186 11990 -29176 -29176 -0.00045717 -0.00034288 0.00060956 1.2696e+06 2024-05-09 05:14:00,548 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.140434 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:14:10,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 109.73 -16978 12027 -29005 -29005 -0.00064766 -0.00044764 0.00068575 1.2699e+06 2024-05-09 05:14:25,688 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.149788 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:14:32,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 109.9 -17232 12045 -29277 -29277 -0.00038097 -0.00051431 0.00057146 1.2702e+06 2024-05-09 05:14:48,817 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.145888 Performance: 68.166 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:14:53,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 110.51 -16614 12112 -28725 -28725 -0.00057146 -0.00064766 0.00083814 1.2705e+06 2024-05-09 05:15:10,568 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.155253 Performance: 68.168 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:15:17,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 110.59 -16951 12121 -29072 -29072 -0.00049527 -0.00053336 0.00030478 1.2707e+06 2024-05-09 05:15:32,482 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.152574 Performance: 68.170 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:15:40,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 109.02 -17027 11949 -28976 -28976 -0.00056194 0.00049527 0.00045717 1.271e+06 2024-05-09 05:15:54,554 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.141331 Performance: 68.171 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:16:04,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 110.93 -16866 12158 -29024 -29024 -0.00026668 -0.00038097 0.00036193 1.2712e+06 2024-05-09 05:16:21,302 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.148410 Performance: 68.171 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:16:28,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 110.27 -17019 12086 -29105 -29105 -0.00019049 -0.00045717 0.00036193 1.2715e+06 2024-05-09 05:16:43,684 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.143262 Performance: 68.172 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:16:49,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 110.25 -16707 12083 -28790 -28790 -0.00030478 -0.00083814 0.00055241 1.2718e+06 2024-05-09 05:17:04,737 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.137713 Performance: 68.174 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:17:11,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 108.54 -17144 11896 -29040 -29040 -0.00053336 -0.00034288 0.00053336 1.272e+06 2024-05-09 05:17:26,463 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.142265 Performance: 68.176 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:17:32,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 109.51 -17107 12002 -29110 -29110 -0.00038097 -0.00060956 0.00082862 1.2723e+06 2024-05-09 05:17:48,971 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.152700 Performance: 68.178 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-09 05:17:55,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 107.98 -16950 11835 -28785 -28785 -0.00062861 -0.00050479 0.000781 1.2725e+06 2024-05-09 05:18:13,583 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.149256 Performance: 68.178 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:18:18,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 109.11 -16947 11959 -28905 -28905 -0.00060956 -0.00040955 0.00045717 1.2727e+06 2024-05-09 05:18:34,842 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.152260 Performance: 68.181 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:18:41,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 109.94 -16803 12049 -28853 -28853 -0.00037145 -0.00080005 0.00049527 1.273e+06 2024-05-09 05:18:56,938 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.153378 Performance: 68.182 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:19:03,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 111.62 -16764 12234 -28997 -28997 -1.9049e-05 -0.00049527 0.00060956 1.2732e+06 2024-05-09 05:19:18,227 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.159515 Performance: 68.184 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:19:24,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 110.86 -16583 12151 -28734 -28734 -0.00041907 -0.00047146 0.00034288 1.2735e+06 2024-05-09 05:19:39,659 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.160205 Performance: 68.187 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:19:44,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 111.3 -16853 12198 -29051 -29051 -0.00053336 -0.00059527 0.0006667 1.2737e+06 2024-05-09 05:20:00,857 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.168818 Performance: 68.189 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:20:07,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 110.62 -16783 12124 -28907 -28907 -0.00049527 -0.00058099 0.00030478 1.2739e+06 2024-05-09 05:20:21,987 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.153498 Performance: 68.191 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:20:28,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 111.31 -16840 12200 -29040 -29040 -0.00046669 -0.00080005 0.00032383 1.2742e+06 2024-05-09 05:20:44,258 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.149949 Performance: 68.193 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:20:50,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 109.81 -16998 12035 -29033 -29033 -0.00045717 -0.00052384 0.0004286 1.2744e+06 2024-05-09 05:21:05,862 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.175807 Performance: 68.195 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-09 05:21:12,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 109.55 -17137 12007 -29144 -29144 -0.00091434 -0.00057146 0.00084767 1.2746e+06 2024-05-09 05:21:27,572 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.165095 Performance: 68.197 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:21:33,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 110.65 -16833 12127 -28960 -28960 -0.00041907 -0.00057146 0.00034288 1.2748e+06 2024-05-09 05:21:49,082 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.161989 Performance: 68.199 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:21:54,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 110.8 -17023 12144 -29166 -29166 -0.00053336 -0.0011048 0.00034288 1.2751e+06 2024-05-09 05:22:09,381 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.159204 Performance: 68.202 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:22:15,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 111.39 -16640 12209 -28848 -28848 -0.00080005 -0.00076195 0.00050479 1.2753e+06 2024-05-09 05:22:29,420 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.149841 Performance: 68.204 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:22:34,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 110.35 -16905 12095 -29000 -29000 -0.00028573 -0.00094291 0.00028573 1.2756e+06 2024-05-09 05:22:48,765 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.152670 Performance: 68.208 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:22:55,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 108.93 -17401 11939 -29339 -29339 -0.000781 -0.00054765 0.00017144 1.2758e+06 2024-05-09 05:23:09,305 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.144312 Performance: 68.210 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-09 05:23:14,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 109.17 -16931 11965 -28896 -28896 -0.00051431 -0.00064766 0.00057146 1.2761e+06 2024-05-09 05:23:28,817 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.145988 Performance: 68.213 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:23:34,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 109.77 -17329 12031 -29360 -29360 -0.00053336 -0.00052384 0.00024763 1.2763e+06 2024-05-09 05:23:49,012 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.143073 Performance: 68.216 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:23:55,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 109.18 -17531 11966 -29497 -29497 -0.00058099 -0.00053336 0.00060956 1.2765e+06 2024-05-09 05:24:09,457 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.138901 Performance: 68.219 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:24:15,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 107.82 -17523 11817 -29340 -29340 -0.0006667 -0.00059051 0.00068575 1.2767e+06 2024-05-09 05:24:29,498 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.147496 Performance: 68.222 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:24:35,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 110.69 -17035 12132 -29167 -29167 -0.00047622 -0.00059527 0.00093339 1.2771e+06 2024-05-09 05:24:49,047 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.138601 Performance: 68.225 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:24:53,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 110.5 -17282 12110 -29392 -29392 -0.00045717 -0.00049527 0.00064766 1.2773e+06 2024-05-09 05:25:09,888 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.144957 Performance: 68.227 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:25:16,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 109.56 -17107 12008 -29115 -29115 -0.00050479 -0.00065718 0.00072385 1.2775e+06 2024-05-09 05:25:31,277 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.144851 Performance: 68.229 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-09 05:25:35,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 109.26 -17129 11975 -29104 -29104 -0.00022858 -0.00059051 0.00080957 1.2778e+06 2024-05-09 05:25:51,408 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.140043 Performance: 68.232 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 05:25:58,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 109.87 -17168 12041 -29209 -29209 -0.00053336 -0.00064766 0.00061432 1.2781e+06 2024-05-09 05:26:12,512 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.144548 Performance: 68.234 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 05:26:18,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 110.27 -17247 12085 -29332 -29332 -0.00059051 -0.00038097 0.00083814 1.2783e+06 2024-05-09 05:26:32,139 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.145125 Performance: 68.237 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 05:26:38,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 112.21 -16785 12299 -29084 -29084 -0.00076195 -0.00060956 0.00076195 1.2786e+06 2024-05-09 05:26:52,543 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.146521 Performance: 68.240 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 05:26:57,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 111.09 -16809 12176 -28985 -28985 -0.00060956 -0.0007048 0.0009572 1.2788e+06 2024-05-09 05:27:12,001 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.143915 Performance: 68.243 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-09 05:27:17,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 110.39 -16977 12099 -29076 -29076 -0.00020954 -0.00062861 0.00064766 1.2792e+06 2024-05-09 05:27:17,979 INFO [main.py:1449]
{rank 0/64} Elapsed time: 1 days 11:10:32.627769 Setup time: 00:00:20.494815 MD loop time: 1 days 11:10:12.132954