2024-05-07 18:16:45,737 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 18:16:45,741 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=8.07/T=90/config.tomli as .toml 2024-05-07 18:16:45,742 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=8.07/T=90/config.tomli as .toml file 2024-05-07 18:16:45,742 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=90/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: 90 target_temperature: 90 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=90/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=90/config.tomli out_tempseries_test/a=8.07/T=90/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=8.07/T=90 --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=90/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: 9864.111546197999, actual kinetic energy generated: 9864.11139060402 2024-05-07 18:16:50,259 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:17:12,190 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 90 -24034 9864.1 -33898 -33898 5.7146e-05 0.00038097 3.8097e-05 0 2024-05-07 18:17:12,191 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:17:26,451 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.132303 Performance: 122.388 ns/day 0.196 hours/ns 7.083 steps/s 2024-05-07 18:17:38,745 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 88.252 -24415 9672.6 -34088 -34088 -0.00041907 -0.00034288 -0.00068575 378.46 2024-05-07 18:17:53,419 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.151534 Performance: 84.244 ns/day 0.285 hours/ns 4.875 steps/s 2024-05-07 18:18:00,615 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 91.203 -23945 9995.9 -33941 -33941 -0.00062861 -0.00017144 -0.00064766 610.69 2024-05-07 18:18:17,165 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.162776 Performance: 80.051 ns/day 0.300 hours/ns 4.633 steps/s 2024-05-07 18:18:25,740 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 88.827 -23796 9735.5 -33532 -33532 -0.00045717 -0.00053336 -0.00024763 848.17 2024-05-07 18:18:39,975 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.150336 Performance: 78.936 ns/day 0.304 hours/ns 4.568 steps/s 2024-05-07 18:18:44,684 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 89.115 -23501 9767.1 -33268 -33268 -0.00067147 -0.00034288 -0.00036193 1152.5 2024-05-07 18:19:01,570 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.145882 Performance: 79.149 ns/day 0.303 hours/ns 4.580 steps/s 2024-05-07 18:19:10,608 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 90.373 -23788 9905 -33693 -33693 -0.00040002 -0.00022858 -0.00030478 1335.6 2024-05-07 18:19:26,121 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.139283 Performance: 77.542 ns/day 0.310 hours/ns 4.487 steps/s 2024-05-07 18:19:34,519 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 89.601 -23832 9820.4 -33652 -33652 -0.00050479 -0.00068575 -0.00025716 1605.8 2024-05-07 18:19:50,039 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.149149 Performance: 76.740 ns/day 0.313 hours/ns 4.441 steps/s 2024-05-07 18:19:57,542 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 91.944 -23619 10077 -33696 -33696 -0.00015239 -0.00032383 -0.00021906 1797.9 2024-05-07 18:20:12,520 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.151284 Performance: 76.756 ns/day 0.313 hours/ns 4.442 steps/s 2024-05-07 18:20:17,143 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 90.724 -23567 9943.4 -33510 -33510 -0.00038097 -0.00076195 -0.00038097 2052.4 2024-05-07 18:20:33,494 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.148358 Performance: 77.342 ns/day 0.310 hours/ns 4.476 steps/s 2024-05-07 18:20:40,366 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 90.046 -23599 9869.2 -33468 -33468 -0.00025716 -0.00076195 -7.6195e-05 2294.6 2024-05-07 18:20:56,153 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.145424 Performance: 77.233 ns/day 0.311 hours/ns 4.469 steps/s 2024-05-07 18:21:01,369 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 91.343 -23652 10011 -33663 -33663 -0.00026668 -0.00060956 -0.00019049 2480.8 2024-05-07 18:21:17,216 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.141563 Performance: 77.646 ns/day 0.309 hours/ns 4.493 steps/s 2024-05-07 18:21:23,624 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 89.949 -23983 9858.5 -33841 -33841 -0.00011429 -0.00030478 -4.7622e-06 2708.2 2024-05-07 18:21:39,326 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.145741 Performance: 77.688 ns/day 0.309 hours/ns 4.496 steps/s 2024-05-07 18:21:45,117 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 89.926 -23847 9856 -33703 -33703 -0.00053336 -0.00076195 -0.00043812 2926.8 2024-05-07 18:22:01,345 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.158275 Performance: 77.748 ns/day 0.309 hours/ns 4.499 steps/s 2024-05-07 18:22:07,607 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 89.756 -23569 9837.4 -33406 -33406 -0.00082862 -0.000781 -0.00068575 3203.3 2024-05-07 18:22:22,582 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.148970 Performance: 77.996 ns/day 0.308 hours/ns 4.514 steps/s 2024-05-07 18:22:31,209 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 89.235 -23899 9780.3 -33679 -33679 -0.00071433 -0.00071909 -0.00038097 3369.6 2024-05-07 18:22:46,429 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.139799 Performance: 77.601 ns/day 0.309 hours/ns 4.491 steps/s 2024-05-07 18:22:53,891 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 90.643 -23546 9934.6 -33481 -33481 -0.00049527 -0.00027621 -0.00060956 3688.7 2024-05-07 18:23:14,792 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.149117 Performance: 76.297 ns/day 0.315 hours/ns 4.415 steps/s 2024-05-07 18:23:23,081 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 90.883 -23400 9960.9 -33361 -33361 -0.00034288 -0.00020954 -0.00015715 3998.9 2024-05-07 18:23:38,778 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.155326 Performance: 76.033 ns/day 0.316 hours/ns 4.400 steps/s 2024-05-07 18:23:45,774 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 89.98 -23558 9861.9 -33419 -33419 -0.00020954 -0.00058099 -0.00072385 4214.4 2024-05-07 18:24:01,246 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.160245 Performance: 76.081 ns/day 0.315 hours/ns 4.403 steps/s 2024-05-07 18:24:07,645 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 89.999 -23655 9864 -33519 -33519 -0.00046669 -0.00079052 -0.00037621 4479.6 2024-05-07 18:24:23,290 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.160175 Performance: 76.199 ns/day 0.315 hours/ns 4.410 steps/s 2024-05-07 18:24:29,904 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 90.618 -23498 9931.8 -33430 -33430 -0.00049527 -0.00060956 -0.00081909 4640.8 2024-05-07 18:24:45,562 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.152717 Performance: 76.267 ns/day 0.315 hours/ns 4.414 steps/s 2024-05-07 18:24:51,516 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 89.593 -23872 9819.5 -33692 -33692 -0.00075242 -0.00093339 -0.00026192 4865.1 2024-05-07 18:25:07,220 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.153032 Performance: 76.427 ns/day 0.314 hours/ns 4.423 steps/s 2024-05-07 18:25:13,931 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 90.344 -23658 9901.8 -33560 -33560 -0.00053336 -0.00015715 -0.00032383 5086.2 2024-05-07 18:25:29,569 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.156001 Performance: 76.467 ns/day 0.314 hours/ns 4.425 steps/s 2024-05-07 18:25:35,094 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 90.952 -23489 9968.4 -33458 -33458 -0.00026668 -0.00023811 -7.6195e-05 5326.2 2024-05-07 18:25:50,659 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.155609 Performance: 76.690 ns/day 0.313 hours/ns 4.438 steps/s 2024-05-07 18:25:55,300 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 89.175 -24000 9773.7 -33774 -33774 -0.00088576 -0.00055241 -0.00022858 5536.9 2024-05-07 18:26:11,815 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.155480 Performance: 76.885 ns/day 0.312 hours/ns 4.449 steps/s 2024-05-07 18:26:17,368 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 91.851 -23631 10067 -33698 -33698 -0.00060956 -0.00036193 -0.00068575 5781.7 2024-05-07 18:26:32,348 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.150955 Performance: 77.152 ns/day 0.311 hours/ns 4.465 steps/s 2024-05-07 18:26:38,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 91.204 -23680 9996.1 -33676 -33676 -3.8097e-05 -0.00019049 -0.00089529 6006.6 2024-05-07 18:26:53,996 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.163785 Performance: 77.251 ns/day 0.311 hours/ns 4.471 steps/s 2024-05-07 18:26:57,825 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 89.875 -24129 9850.4 -33979 -33979 -0.00044288 -0.00038097 -0.00011429 6192.4 2024-05-07 18:27:14,031 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.135323 Performance: 77.551 ns/day 0.309 hours/ns 4.488 steps/s 2024-05-07 18:27:25,175 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 89.278 -23925 9785 -33710 -33710 -0.00029049 -0.00020954 -0.00020001 6500.4 2024-05-07 18:27:40,911 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.141552 Performance: 76.984 ns/day 0.312 hours/ns 4.455 steps/s 2024-05-07 18:27:52,286 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 89.487 -23966 9807.9 -33773 -33773 -0.000781 -0.00045717 -0.00026668 6707.3 2024-05-07 18:28:07,885 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.171824 Performance: 76.452 ns/day 0.314 hours/ns 4.424 steps/s 2024-05-07 18:28:18,052 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 89.381 -24024 9796.3 -33820 -33820 -0.00019049 -0.00060003 -0.00030002 6918.2 2024-05-07 18:28:33,373 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.157253 Performance: 76.128 ns/day 0.315 hours/ns 4.406 steps/s 2024-05-07 18:28:41,778 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 89.727 -23779 9834.2 -33613 -33613 -0.00035716 -0.00040002 -0.00041907 7210.6 2024-05-07 18:28:57,234 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.143457 Performance: 76.003 ns/day 0.316 hours/ns 4.398 steps/s 2024-05-07 18:29:11,724 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 90.885 -23878 9961.1 -33840 -33840 -0.00044764 -0.00038097 -0.00060003 7415.9 2024-05-07 18:29:27,380 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.155373 Performance: 75.237 ns/day 0.319 hours/ns 4.354 steps/s 2024-05-07 18:29:37,107 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 90.095 -24135 9874.5 -34010 -34010 -0.00053336 -0.00057146 -0.00023811 7595.5 2024-05-07 18:29:51,886 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.161662 Performance: 75.084 ns/day 0.320 hours/ns 4.345 steps/s 2024-05-07 18:30:03,350 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 89.204 -23936 9776.9 -33712 -33712 -0.00046669 -0.00045717 -0.00011429 7871.3 2024-05-07 18:30:18,073 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.171987 Performance: 74.781 ns/day 0.321 hours/ns 4.328 steps/s 2024-05-07 18:30:33,199 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 89.647 -23912 9825.4 -33737 -33737 -0.00064766 -0.00022858 -0.00019049 8141.1 2024-05-07 18:30:49,007 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.151231 Performance: 74.065 ns/day 0.324 hours/ns 4.286 steps/s 2024-05-07 18:31:02,857 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 90.71 -24112 9941.9 -34054 -34054 -0.00027621 -0.00024763 -0.00025716 8304.5 2024-05-07 18:31:18,328 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.156627 Performance: 73.540 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 18:31:25,902 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 89.659 -24294 9826.7 -34121 -34121 -0.00062384 -0.00072385 -0.0007429 8548.3 2024-05-07 18:31:41,321 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.166012 Performance: 73.583 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 18:32:03,924 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 90.671 -23890 9937.7 -33828 -33828 -0.00072385 -0.00038097 -0.0006667 8783 2024-05-07 18:32:19,213 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.135079 Performance: 72.414 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 18:32:36,004 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 90.288 -24359 9895.7 -34255 -34255 -0.00034288 -0.0006667 -0.00015239 8994.4 2024-05-07 18:32:51,469 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.155417 Performance: 71.767 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 18:32:59,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 89.231 -24240 9779.8 -34020 -34020 -0.00041907 -0.00060003 -0.00036193 9219.6 2024-05-07 18:33:15,007 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.151337 Performance: 71.807 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 18:33:23,205 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 88.91 -24042 9744.6 -33786 -33786 -0.00022858 -0.00060956 -0.00043812 9506.3 2024-05-07 18:33:38,594 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.154452 Performance: 71.842 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 18:33:47,730 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 89.599 -24057 9820.2 -33877 -33877 -3.8097e-05 -0.00049527 -0.00049527 9722.9 2024-05-07 18:34:03,277 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.161487 Performance: 71.797 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 18:34:09,377 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 89.053 -24064 9760.4 -33824 -33824 -0.00016191 -0.00049527 -0.00016191 9948.1 2024-05-07 18:34:24,093 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.157626 Performance: 72.024 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 18:34:33,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 89.471 -23899 9806.1 -33705 -33705 -0.0003905 -0.00064766 -0.00041907 10195 2024-05-07 18:34:48,873 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.151974 Performance: 71.970 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-07 18:34:56,034 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 89.584 -23929 9818.5 -33747 -33747 -0.00089529 -0.00019049 -0.00081909 10427 2024-05-07 18:35:14,127 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.168624 Performance: 71.887 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 18:35:34,839 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 89.029 -23910 9757.7 -33667 -33667 -0.00057146 -0.0007429 -0.00019049 10646 2024-05-07 18:35:50,210 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.152941 Performance: 71.113 ns/day 0.337 hours/ns 4.115 steps/s 2024-05-07 18:35:54,931 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 89.378 -23875 9795.9 -33671 -33671 -0.00051431 -0.00055241 -7.6195e-05 10887 2024-05-07 18:36:13,314 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.156065 Performance: 71.187 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 18:36:21,577 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 89.677 -24011 9828.7 -33839 -33839 -0.00045717 -0.00053336 -0.00053336 11117 2024-05-07 18:36:37,083 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.168543 Performance: 71.218 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 18:36:55,099 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 88.566 -24017 9706.9 -33724 -33724 -0.00040955 -0.00029525 -0.00038097 11321 2024-05-07 18:37:11,489 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.150824 Performance: 70.616 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-07 18:37:33,183 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 89.324 -23804 9790 -33594 -33594 -0.00068575 -0.00038097 -0.00017144 11595 2024-05-07 18:37:48,172 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.167624 Performance: 69.918 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-07 18:38:42,559 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 89.622 -23917 9822.7 -33740 -33740 -0.00020001 -0.00038097 -0.00080005 11811 2024-05-07 18:38:56,906 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.138093 Performance: 67.559 ns/day 0.355 hours/ns 3.910 steps/s 2024-05-07 18:39:08,169 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 90.385 -24061 9906.3 -33968 -33968 -0.00038097 -0.00055241 -0.00060956 12029 2024-05-07 18:39:23,336 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.164130 Performance: 67.516 ns/day 0.355 hours/ns 3.907 steps/s 2024-05-07 18:39:31,452 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 90.507 -23635 9919.7 -33554 -33554 -0.00030478 -0.00013334 -0.00053336 12281 2024-05-07 18:39:47,675 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.159965 Performance: 67.578 ns/day 0.355 hours/ns 3.911 steps/s 2024-05-07 18:39:57,379 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 91.772 -23701 10058 -33759 -33759 -0.0003905 -0.0007048 -1.9049e-05 12500 2024-05-07 18:40:12,907 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.160857 Performance: 67.595 ns/day 0.355 hours/ns 3.912 steps/s 2024-05-07 18:40:18,983 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 89.471 -23814 9806.1 -33620 -33620 0.00045717 -0.00060956 -0.00015239 12757 2024-05-07 18:40:34,543 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.161468 Performance: 67.784 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 18:40:42,415 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 91.986 -23623 10082 -33704 -33704 -0.00046669 -0.00076195 -7.6195e-05 12978 2024-05-07 18:40:58,236 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.158520 Performance: 67.870 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-07 18:41:04,469 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 89.49 -23839 9808.2 -33647 -33647 -0.00045717 -0.0006667 -0.00030478 13216 2024-05-07 18:41:19,652 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.159030 Performance: 68.059 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-07 18:41:32,746 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 89.633 -24040 9823.9 -33864 -33864 -0.00019049 -0.0003143 -0.00064766 13449 2024-05-07 18:41:48,139 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.167140 Performance: 67.917 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 18:41:59,907 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 89.768 -24058 9838.7 -33896 -33896 -0.00051431 -0.00068575 -0.00067623 13690 2024-05-07 18:42:15,635 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.153627 Performance: 67.824 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 18:42:23,401 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 90.306 -23975 9897.6 -33873 -33873 -0.00045717 -0.00064766 -0.00060956 13925 2024-05-07 18:42:39,278 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.135381 Performance: 67.905 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 18:42:48,066 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 91.372 -24024 10015 -34039 -34039 -0.00040002 -0.000781 -0.0007429 14156 2024-05-07 18:43:02,681 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.144252 Performance: 67.995 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-07 18:43:15,148 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 88.807 -23917 9733.3 -33650 -33650 -0.00052146 -0.00037145 -0.00043812 14408 2024-05-07 18:43:29,843 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.134873 Performance: 67.919 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 18:43:37,944 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 90.652 -23735 9935.6 -33671 -33671 -0.00060003 -0.00056194 -0.00047622 14633 2024-05-07 18:43:53,385 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.145267 Performance: 68.000 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-07 18:43:59,716 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 91.115 -23829 9986.3 -33816 -33816 -0.00038097 -0.00043812 -0.00026668 14873 2024-05-07 18:44:15,346 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.155210 Performance: 68.145 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-07 18:44:22,282 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 87.69 -24213 9610.9 -33824 -33824 -0.00011429 -0.00072385 -0.0007048 15086 2024-05-07 18:44:37,625 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.147355 Performance: 68.272 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-07 18:44:48,338 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 89.468 -23726 9805.8 -33532 -33532 -0.00017144 -0.00053813 -0.00030478 15332 2024-05-07 18:45:03,068 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.147887 Performance: 68.267 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-07 18:45:09,327 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 90.865 -23659 9958.9 -33618 -33618 -5.7146e-05 -0.00061908 -0.00024763 15541 2024-05-07 18:45:24,407 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.148014 Performance: 68.427 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 18:45:46,170 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 90.059 -23942 9870.6 -33813 -33813 -0.00030478 -0.00062861 -0.00067623 15773 2024-05-07 18:46:02,305 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.152229 Performance: 67.927 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 18:46:08,453 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 89.912 -23830 9854.4 -33685 -33685 -0.00041907 -0.00020001 -0.00021906 16012 2024-05-07 18:46:25,297 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.150826 Performance: 68.022 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 18:46:32,786 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 90.274 -23846 9894.1 -33740 -33740 -3.8097e-05 -0.00060003 -0.00011429 16251 2024-05-07 18:46:48,518 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.145574 Performance: 68.105 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 18:46:58,029 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 91.185 -23588 9994 -33582 -33582 -0.00019049 -0.0003905 -0.00013334 16489 2024-05-07 18:47:14,144 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.139260 Performance: 68.096 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 18:47:22,846 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 90.247 -23891 9891.2 -33783 -33783 -0.00026668 -0.00062861 -0.00076195 16706 2024-05-07 18:47:37,682 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.152177 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-07 18:47:47,877 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 90.578 -23745 9927.5 -33672 -33672 -0.00033335 -0.00029049 -0.00064766 16984 2024-05-07 18:48:02,434 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.151939 Performance: 68.186 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 18:48:11,254 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 90.278 -23823 9894.6 -33718 -33718 -0.00049527 -0.00040002 -0.00068575 17231 2024-05-07 18:48:26,207 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.151557 Performance: 68.243 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 18:48:32,003 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 89.293 -23912 9786.7 -33699 -33699 -0.00060956 -0.00015239 -0.00068575 17430 2024-05-07 18:48:49,915 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.155153 Performance: 68.301 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-07 18:48:57,425 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 89.486 -24074 9807.8 -33882 -33882 -0.00033335 -0.00028573 -5.7146e-05 17624 2024-05-07 18:49:12,543 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.158525 Performance: 68.396 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-07 18:49:23,707 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 90.383 -23652 9906.1 -33558 -33558 -0.00060003 -0.00022858 -0.0006667 17900 2024-05-07 18:49:38,918 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.166798 Performance: 68.357 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 18:49:48,102 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 90.562 -23925 9925.7 -33850 -33850 -0.0006667 -0.00015239 -3.8097e-05 18105 2024-05-07 18:50:03,597 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.162405 Performance: 68.378 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-07 18:50:12,909 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 88.291 -23967 9676.8 -33644 -33644 -0.00041907 -0.00045717 -0.00052384 18357 2024-05-07 18:50:27,736 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.145257 Performance: 68.417 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 18:50:36,061 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 90.096 -23917 9874.6 -33791 -33791 0.00016191 -0.00047622 -0.00079052 18584 2024-05-07 18:50:51,880 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.151886 Performance: 68.455 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 18:51:02,727 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 90.541 -24001 9923.4 -33924 -33924 -0.00045717 -0.00060956 -0.00064766 18796 2024-05-07 18:51:18,624 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.142910 Performance: 68.405 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-07 18:51:27,661 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 89.884 -23866 9851.4 -33718 -33718 -0.00055717 -0.00026668 -0.00045717 19113 2024-05-07 18:51:43,205 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.136371 Performance: 68.427 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 18:51:50,725 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 88.994 -24040 9753.9 -33794 -33794 -5.7146e-05 -0.00057146 -0.00034288 19311 2024-05-07 18:52:05,942 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.146755 Performance: 68.509 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-07 18:52:13,808 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 91.9 -23863 10072 -33935 -33935 -0.00067623 -0.00011905 -0.00087624 19520 2024-05-07 18:52:29,049 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.155994 Performance: 68.578 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-07 18:52:48,032 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 89.422 -24161 9800.7 -33962 -33962 -0.00013334 -0.00076195 -0.00080005 19791 2024-05-07 18:53:03,245 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.153497 Performance: 68.291 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-07 18:53:06,929 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 90.172 -23742 9883 -33625 -33625 -0.0004286 -0.00049527 -0.00036193 20031 2024-05-07 18:53:24,146 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.161849 Performance: 68.429 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 18:53:33,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 90.23 -23995 9889.3 -33885 -33885 -0.00026668 -0.0006667 -0.00062861 20253 2024-05-07 18:53:48,179 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.149846 Performance: 68.467 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-07 18:54:02,630 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 90.234 -23693 9889.7 -33583 -33583 -0.00049527 -0.00060956 -0.00072385 20523 2024-05-07 18:54:20,823 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.154011 Performance: 68.240 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 18:54:28,160 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 89.267 -23985 9783.8 -33769 -33769 3.8097e-05 -0.00041907 -7.6195e-05 20767 2024-05-07 18:54:43,732 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.163660 Performance: 68.313 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-07 18:54:51,489 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 89.637 -23822 9824.3 -33646 -33646 -0.00045717 -0.00013334 -0.00068575 20959 2024-05-07 18:55:07,307 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.153423 Performance: 68.365 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-07 18:55:14,139 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 89.75 -24079 9836.7 -33916 -33916 -0.00045717 -0.00055241 -0.00062861 21177 2024-05-07 18:55:29,940 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.153980 Performance: 68.443 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-07 18:55:38,746 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 91.295 -23841 10006 -33847 -33847 -0.00040002 -0.000781 -0.00022858 21424 2024-05-07 18:55:54,026 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.147649 Performance: 68.477 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-07 18:56:00,297 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 90.485 -23699 9917.3 -33616 -33616 -0.00038097 -0.00064766 -0.0003905 21689 2024-05-07 18:56:16,185 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.168887 Performance: 68.567 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-07 18:56:23,710 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 89.253 -23824 9782.3 -33606 -33606 -0.00064766 -0.00076195 -0.00045717 21942 2024-05-07 18:56:38,925 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.153959 Performance: 68.639 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 18:56:46,185 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 90.068 -23839 9871.6 -33710 -33710 -0.00034288 -7.6195e-05 -0.00032383 22146 2024-05-07 18:57:01,435 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.156894 Performance: 68.715 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-07 18:57:06,162 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 89.495 -23796 9808.7 -33605 -33605 -0.00055241 -0.00036193 -0.00053336 22386 2024-05-07 18:57:23,233 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.145731 Performance: 68.811 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 18:57:30,228 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 90.265 -23866 9893.2 -33760 -33760 -0.00028573 -0.0007429 -0.00038097 22602 2024-05-07 18:57:45,282 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.152698 Performance: 68.897 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-07 18:57:51,284 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 90.896 -23807 9962.3 -33769 -33769 -0.00046669 -0.00073814 -0.0002524 22844 2024-05-07 18:58:06,914 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.161371 Performance: 68.994 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 18:58:29,072 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 90.373 -23884 9905 -33789 -33789 -0.00019049 -0.00061432 -0.00049527 23046 2024-05-07 18:58:45,335 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.145987 Performance: 68.624 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-07 18:58:52,922 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 89.993 -23908 9863.3 -33772 -33772 -0.00049527 -0.00062861 -0.00015239 23270 2024-05-07 18:59:08,608 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.155330 Performance: 68.676 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-07 18:59:14,638 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 90.81 -23720 9952.9 -33673 -33673 -0.00048098 -0.00032383 -0.00083814 23514 2024-05-07 18:59:30,396 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.161305 Performance: 68.767 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-07 18:59:36,190 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 90.47 -23832 9915.6 -33748 -33748 -0.00072385 -0.0006667 -0.00053336 23689 2024-05-07 18:59:53,479 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.161968 Performance: 68.822 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:00:34,776 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 90.183 -23757 9884.1 -33642 -33642 -0.00060956 -0.00030478 -0.00011905 23943 2024-05-07 19:00:50,400 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.157652 Performance: 67.986 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 19:00:59,971 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 90.052 -23736 9869.8 -33605 -33605 -0.00047622 -0.0007048 -0.00053336 24197 2024-05-07 19:01:15,010 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.143390 Performance: 68.007 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 19:01:26,716 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 89.284 -23846 9785.6 -33631 -33631 -0.00038097 -0.00024763 -0.00045717 24419 2024-05-07 19:01:42,452 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.165347 Performance: 67.955 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 19:01:52,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 90.527 -23645 9921.9 -33567 -33567 -1.9049e-05 -0.00060956 -0.00054289 24687 2024-05-07 19:02:07,049 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.150358 Performance: 67.976 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 19:02:21,803 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 89.745 -23804 9836.2 -33641 -33641 -0.00072385 -0.00015239 -9.5243e-05 24859 2024-05-07 19:02:37,907 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.161257 Performance: 67.840 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 19:02:50,789 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 90.845 -23741 9956.8 -33697 -33697 -0.00038097 -0.00051431 -0.00040002 25082 2024-05-07 19:03:06,469 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.154892 Performance: 67.764 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 19:03:14,864 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 89.57 -23882 9817 -33699 -33699 -0.00055241 -0.00060956 -0.00087624 25311 2024-05-07 19:03:32,993 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.145976 Performance: 67.739 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-07 19:03:40,228 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 91.84 -23983 10066 -34049 -34049 -0.00038097 -0.00020954 -0.00053336 25552 2024-05-07 19:03:55,251 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.166522 Performance: 67.818 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 19:04:08,207 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 90.509 -24046 9919.9 -33966 -33966 -7.6195e-05 -0.00028573 -0.00080005 25772 2024-05-07 19:04:22,240 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.152923 Performance: 67.782 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-07 19:04:29,333 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 90.16 -23883 9881.7 -33764 -33764 -0.00059051 -0.00028573 -0.00060956 26034 2024-05-07 19:04:44,663 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.158306 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 19:04:54,613 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 90.657 -23799 9936.1 -33735 -33735 -0.00018096 -0.00040002 -0.00063813 26285 2024-05-07 19:05:09,791 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.153162 Performance: 67.863 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 19:05:19,762 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 88.744 -23918 9726.4 -33645 -33645 -0.00041907 -0.00020954 -0.00067623 26549 2024-05-07 19:05:35,224 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.159718 Performance: 67.863 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 19:05:44,641 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 90.589 -23766 9928.7 -33694 -33694 -0.00019049 -0.00041907 -0.0006667 26743 2024-05-07 19:05:59,481 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.159930 Performance: 67.891 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 19:06:05,269 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 90.18 -23944 9883.8 -33828 -33828 -0.00049527 -0.00064766 -0.00051908 26974 2024-05-07 19:06:22,069 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.159748 Performance: 67.957 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 19:06:30,087 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 91.367 -23631 10014 -33645 -33645 -0.00089529 -0.00045717 -0.00022858 27255 2024-05-07 19:06:45,357 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.155553 Performance: 68.006 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 19:06:52,506 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 89.848 -23849 9847.5 -33696 -33696 -0.00011429 -0.00011429 -0.00059051 27428 2024-05-07 19:07:07,644 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.149557 Performance: 68.077 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-07 19:07:24,767 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 89.003 -24130 9754.8 -33885 -33885 -0.00023811 -0.00068575 -0.00053336 27680 2024-05-07 19:07:39,867 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.152448 Performance: 67.923 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 19:07:51,394 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 90.734 -23761 9944.6 -33706 -33706 -0.00028573 -0.00060956 -0.00059051 27955 2024-05-07 19:08:06,069 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.156498 Performance: 67.906 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 19:08:12,958 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 91.348 -23838 10012 -33850 -33850 -0.00057146 -0.00019049 -0.00051431 28177 2024-05-07 19:08:27,745 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.143907 Performance: 67.989 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-07 19:08:35,633 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 91.371 -23628 10014 -33643 -33643 -0.00049527 -0.00014287 -0.00076195 28421 2024-05-07 19:08:51,279 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.148197 Performance: 68.031 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-07 19:08:58,143 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 91.712 -23652 10052 -33704 -33704 0.00034288 -0.00015239 -0.00052384 28646 2024-05-07 19:09:13,005 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.144413 Performance: 68.111 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-07 19:09:27,271 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 89.505 -23927 9809.9 -33736 -33736 -0.00053336 -0.00013334 -0.00060956 28856 2024-05-07 19:09:43,389 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.155490 Performance: 68.002 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-07 19:09:52,852 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 89.805 -24177 9842.7 -34020 -34020 -0.00062861 -0.00021906 -0.00073337 29038 2024-05-07 19:10:08,629 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.155466 Performance: 68.006 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-07 19:10:22,437 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 91.182 -23832 9993.7 -33826 -33826 -0.00061908 -0.00080005 -0.00046669 29283 2024-05-07 19:10:41,161 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.142159 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-07 19:10:48,869 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 90.621 -24020 9932.2 -33952 -33952 -0.00026668 -0.00057146 -0.00019049 29491 2024-05-07 19:11:04,466 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.138170 Performance: 67.901 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-07 19:11:12,231 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 91.955 -23749 10078 -33828 -33828 -0.00057146 -0.00072385 -0.00042383 29689 2024-05-07 19:11:27,791 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.137593 Performance: 67.945 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-07 19:11:36,706 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 91.064 -23770 9980.8 -33750 -33750 -5.7146e-05 -0.00064766 -0.00019049 29940 2024-05-07 19:11:52,396 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.148186 Performance: 67.962 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-07 19:11:58,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 90.649 -23705 9935.3 -33640 -33640 -0.00015239 -0.000781 -0.00077147 30220 2024-05-07 19:12:14,553 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.157176 Performance: 68.029 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-07 19:12:31,983 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 88.582 -24004 9708.7 -33713 -33713 -0.00053336 -0.00028573 -0.00026668 30422 2024-05-07 19:12:46,517 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.150471 Performance: 67.895 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-07 19:13:04,246 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 88.068 -24050 9652.3 -33703 -33703 -0.00064766 -0.00034288 -0.0003524 30649 2024-05-07 19:13:18,892 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.141301 Performance: 67.756 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-07 19:13:25,051 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 90.467 -23826 9915.3 -33741 -33741 -0.00043812 -0.00015239 -0.00076195 30881 2024-05-07 19:13:40,829 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.154345 Performance: 67.827 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 19:13:50,200 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 90.531 -23620 9922.3 -33542 -33542 -0.0007429 -0.00047622 -0.00055241 31186 2024-05-07 19:14:05,531 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.150973 Performance: 67.842 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-07 19:14:11,792 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 88.763 -23966 9728.6 -33695 -33695 -0.00036193 0 -0.00045717 31359 2024-05-07 19:14:28,234 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.162398 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-07 19:14:35,728 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 89.397 -23700 9798 -33498 -33498 -0.00041907 -0.00076195 -0.00085719 31620 2024-05-07 19:14:52,165 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.141447 Performance: 67.927 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-07 19:15:03,896 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 91.412 -23648 10019 -33667 -33667 -0.00040002 -0.00061908 -0.00057146 31858 2024-05-07 19:15:18,752 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.146225 Performance: 67.905 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-07 19:15:36,627 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 90.624 -23874 9932.5 -33806 -33806 -0.00064766 -0.00034288 -9.5243e-05 32077 2024-05-07 19:15:51,261 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.164507 Performance: 67.768 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-07 19:15:58,869 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 89.496 -24049 9808.9 -33858 -33858 -0.00038097 -0.00062861 -0.00079052 32303 2024-05-07 19:16:13,643 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.162858 Performance: 67.828 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-07 19:16:20,717 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 90.891 -23675 9961.8 -33637 -33637 -0.00038097 -0.00047622 -0.0006667 32572 2024-05-07 19:16:35,910 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.175566 Performance: 67.889 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-07 19:16:40,992 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 91.745 -23894 10055 -33949 -33949 -0.00049527 -0.00067623 -0.00043812 32762 2024-05-07 19:16:56,695 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.143746 Performance: 67.977 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-07 19:17:02,913 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 89.235 -24068 9780.3 -33848 -33848 -2.8573e-05 -0.00087624 -0.00064766 33012 2024-05-07 19:17:18,144 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.147945 Performance: 68.052 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-07 19:17:25,022 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 89.666 -23932 9827.5 -33760 -33760 -0.00014287 -0.00051431 -0.00088576 33315 2024-05-07 19:17:40,770 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.152316 Performance: 68.104 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-07 19:17:46,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 90.787 -23695 9950.4 -33646 -33646 -0.00038097 -0.00064766 -0.00057146 33563 2024-05-07 19:18:01,916 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.143545 Performance: 68.183 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-07 19:18:08,074 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 89.901 -24023 9853.2 -33876 -33876 -0.00026668 -0.00083814 -0.00065718 33810 2024-05-07 19:18:23,880 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.156397 Performance: 68.246 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-07 19:18:29,308 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 89.437 -24028 9802.4 -33830 -33830 -0.00053336 -0.00060956 -0.00045717 34017 2024-05-07 19:18:45,224 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.159989 Performance: 68.319 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-07 19:18:51,565 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 88.579 -23862 9708.4 -33571 -33571 -0.00029525 -0.00067623 -0.00065242 34300 2024-05-07 19:19:07,599 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.157690 Performance: 68.373 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-07 19:19:13,931 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 88.786 -23762 9731 -33493 -33493 -0.00022858 -0.00095243 -0.00057146 34520 2024-05-07 19:19:29,838 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.157980 Performance: 68.428 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-07 19:19:36,097 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 91.214 -23835 9997.1 -33832 -33832 -0.00017144 -0.00038097 -0.00041907 34678 2024-05-07 19:19:50,958 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.156975 Performance: 68.504 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-07 19:19:59,071 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 90.22 -23685 9888.2 -33573 -33573 -0.00049527 -0.00038097 -9.0481e-05 34972 2024-05-07 19:20:14,064 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.156507 Performance: 68.542 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-07 19:20:19,813 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 90.301 -23965 9897.1 -33862 -33862 -0.00022858 -0.00080957 -0.00034288 35200 2024-05-07 19:20:34,278 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.156395 Performance: 68.632 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-07 19:20:39,647 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 90.36 -23918 9903.5 -33822 -33822 -0.00072385 -0.00060956 -0.00060956 35440 2024-05-07 19:20:55,549 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.158062 Performance: 68.702 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-07 19:21:02,860 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 90.758 -23682 9947.1 -33629 -33629 -0.00053336 -0.00041907 -0.00024763 35715 2024-05-07 19:21:18,525 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.148963 Performance: 68.741 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:21:25,303 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 89.997 -24054 9863.8 -33918 -33918 -0.00036193 -0.00043336 -0.00024763 35939 2024-05-07 19:21:40,978 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.149674 Performance: 68.789 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-07 19:21:45,193 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 89.441 -23964 9802.8 -33767 -33767 -0.00064766 -0.00032383 -0.000781 36173 2024-05-07 19:22:03,604 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.147980 Performance: 68.833 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-07 19:22:15,711 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 90.273 -23836 9894.1 -33730 -33730 -0.00034288 -0.0007429 -0.00054289 36415 2024-05-07 19:22:30,372 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.140399 Performance: 68.804 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:22:43,966 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 89.925 -23968 9855.9 -33824 -33824 -0.00055241 -0.00040002 -0.00064766 36585 2024-05-07 19:22:59,150 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.154869 Performance: 68.740 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:23:09,458 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 88.66 -24242 9717.3 -33959 -33959 -0.00019049 -0.00011429 -0.00026668 36800 2024-05-07 19:23:24,673 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.148480 Performance: 68.733 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-07 19:23:33,458 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 90.401 -24073 9908 -33981 -33981 -0.00041907 -0.00053336 -0.00041907 37040 2024-05-07 19:23:48,557 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.156919 Performance: 68.755 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-07 19:23:54,934 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 90.998 -23801 9973.5 -33775 -33775 -0.00030478 -0.00065242 -0.00043812 37294 2024-05-07 19:24:10,246 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.142859 Performance: 68.814 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-07 19:24:16,398 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 89.946 -23979 9858.2 -33837 -33837 -0.00059051 -0.00022858 -0.00060956 37499 2024-05-07 19:24:31,562 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.158967 Performance: 68.878 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-07 19:24:35,585 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 89.035 -24064 9758.4 -33822 -33822 -0.00051431 -0.00045717 -0.00043812 37740 2024-05-07 19:24:52,434 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.146907 Performance: 68.950 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-07 19:24:58,788 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 90.088 -23960 9873.7 -33834 -33834 -0.00068575 -0.00087624 -0.00072385 37991 2024-05-07 19:25:14,527 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.151369 Performance: 69.000 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-07 19:25:20,857 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 89.007 -23976 9755.2 -33731 -33731 -0.00032383 -0.00034288 -0.00044764 38182 2024-05-07 19:25:36,793 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.149608 Performance: 69.047 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-07 19:25:42,271 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 89.769 -23938 9838.8 -33777 -33777 -0.00053336 -0.00030478 -0.0007048 38432 2024-05-07 19:25:58,570 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.149284 Performance: 69.101 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-07 19:26:06,141 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 89.299 -24053 9787.2 -33841 -33841 -0.00056194 -0.00045241 -0.00093339 38668 2024-05-07 19:26:22,164 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.148846 Performance: 69.125 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-07 19:26:29,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 90.258 -23897 9892.4 -33790 -33790 -0.00057146 -0.00030478 -0.00068575 38909 2024-05-07 19:26:45,691 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.156739 Performance: 69.149 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-07 19:26:49,704 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 90.528 -24184 9922 -34106 -34106 -0.00040002 -0.00068575 -0.00060956 39081 2024-05-07 19:27:07,164 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.148989 Performance: 69.207 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:27:13,089 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 90.756 -23857 9947 -33804 -33804 -0.0003143 -0.00072385 -0.00057146 39335 2024-05-07 19:27:28,285 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.152052 Performance: 69.270 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:27:39,946 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 89.389 -23923 9797.2 -33720 -33720 -0.00028573 -0.00026668 -0.00045717 39579 2024-05-07 19:27:54,861 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.143755 Performance: 69.243 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:28:07,778 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 88.976 -24146 9751.9 -33898 -33898 -0.00028573 -0.00030002 -0.00060956 39763 2024-05-07 19:28:23,104 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.158000 Performance: 69.190 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-07 19:28:30,241 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 88.267 -23951 9674.2 -33625 -33625 -0.00053336 -0.00034288 -0.00040955 40032 2024-05-07 19:28:45,405 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.144125 Performance: 69.233 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-07 19:28:49,644 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 88.998 -24113 9754.3 -33867 -33867 -0.00020954 -0.00055241 -0.0003143 40230 2024-05-07 19:29:07,439 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.147900 Performance: 69.280 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:29:19,131 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 90.528 -23781 9922 -33703 -33703 -7.6195e-05 -0.00034288 -0.00011429 40469 2024-05-07 19:29:32,791 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.138538 Performance: 69.274 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:29:40,314 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 89.765 -23733 9838.4 -33572 -33572 -0.00057146 -0.00072385 -0.00080005 40754 2024-05-07 19:29:56,093 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.153989 Performance: 69.300 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-07 19:29:59,828 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 91.953 -23582 10078 -33660 -33660 -0.00060956 -0.00068575 -0.00049527 40993 2024-05-07 19:30:18,562 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.160206 Performance: 69.339 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-07 19:30:36,181 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 90.825 -23798 9954.5 -33752 -33752 -0.0007429 -0.00043812 -0.00045717 41214 2024-05-07 19:30:51,436 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.152292 Performance: 69.214 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-07 19:30:56,100 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 90.658 -23847 9936.3 -33783 -33783 -0.00036193 -0.00050479 -0.00076195 41459 2024-05-07 19:31:12,914 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.148998 Performance: 69.268 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-07 19:31:20,311 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 89.165 -24001 9772.6 -33774 -33774 0.00015239 -0.00021906 -0.00061908 41657 2024-05-07 19:31:33,935 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.145689 Performance: 69.329 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 19:31:40,763 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 88.348 -24007 9683.1 -33690 -33690 -0.00040002 -0.00064766 -3.8097e-05 41893 2024-05-07 19:31:55,473 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.143412 Performance: 69.382 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 19:32:04,998 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 88.745 -24009 9726.6 -33736 -33736 -0.00041907 -0.00040002 -0.00021906 42108 2024-05-07 19:32:20,531 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.155508 Performance: 69.379 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-07 19:32:28,395 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 90.337 -23696 9901.1 -33597 -33597 -0.00026668 -9.5243e-05 -0.00040002 42338 2024-05-07 19:32:44,378 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.162555 Performance: 69.395 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:32:58,218 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 90.096 -24132 9874.6 -34007 -34007 -0.00038097 -0.00011429 -0.00041907 42543 2024-05-07 19:33:13,410 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.157600 Performance: 69.333 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-07 19:33:21,420 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 90.57 -23851 9926.6 -33778 -33778 -0.00049527 -0.00069052 -0.00036193 42805 2024-05-07 19:33:35,928 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.167777 Performance: 69.369 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-07 19:33:44,272 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 89.352 -23969 9793.1 -33762 -33762 -0.00057146 -0.00060956 -0.00026668 43055 2024-05-07 19:33:59,356 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.144867 Performance: 69.391 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:34:08,725 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 91.091 -23528 9983.7 -33512 -33512 -0.00048574 -0.00077147 -0.00026668 43293 2024-05-07 19:34:24,038 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.153337 Performance: 69.395 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:34:33,059 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 90.135 -24057 9878.9 -33935 -33935 -0.00055241 -0.00049527 -0.00059051 43481 2024-05-07 19:34:48,351 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.151994 Performance: 69.403 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-07 19:34:54,390 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 90.233 -23942 9889.6 -33831 -33831 0.00020954 -0.00057146 -0.00053336 43716 2024-05-07 19:35:10,541 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.157190 Performance: 69.444 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-07 19:35:16,942 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 89.974 -23887 9861.2 -33749 -33749 -0.00047146 -0.00038097 -0.00040002 43960 2024-05-07 19:35:32,169 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.151896 Performance: 69.492 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-07 19:35:38,902 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 90.047 -23907 9869.2 -33777 -33777 -0.00072385 -0.00022858 -0.00055241 44172 2024-05-07 19:35:53,728 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.143651 Performance: 69.540 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-07 19:35:58,863 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 89.994 -23784 9863.4 -33648 -33648 -0.00058099 -0.00091434 -0.00076195 44435 2024-05-07 19:36:14,386 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.152430 Performance: 69.602 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-07 19:36:21,071 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 90.018 -24021 9866.1 -33887 -33887 -0.00045717 -0.00067623 -0.00053336 44689 2024-05-07 19:36:36,015 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.134385 Performance: 69.649 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-07 19:36:42,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 89.436 -23975 9802.3 -33777 -33777 -0.00060956 -6.667e-05 -0.00046669 44895 2024-05-07 19:36:58,930 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.141453 Performance: 69.676 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-07 19:37:04,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 91.084 -24007 9982.9 -33990 -33990 -0.00041907 -0.00018096 -0.00057146 45108 2024-05-07 19:37:20,794 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.129327 Performance: 69.719 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-07 19:37:31,510 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 89.199 -24032 9776.4 -33808 -33808 -0.00051431 -0.00053336 -0.00020954 45379 2024-05-07 19:37:46,670 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.133905 Performance: 69.703 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-07 19:37:52,376 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 89.32 -24018 9789.6 -33808 -33808 3.8097e-05 -0.000781 -0.00072861 45636 2024-05-07 19:38:08,374 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.134193 Performance: 69.747 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-07 19:38:16,287 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 89.62 -24288 9822.5 -34111 -34111 -0.00045717 -0.00053336 -0.00030478 45848 2024-05-07 19:38:31,734 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.149130 Performance: 69.767 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-07 19:38:38,411 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 90.106 -23945 9875.7 -33821 -33821 -0.00024763 -0.00043812 -0.00060956 46086 2024-05-07 19:38:53,102 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.135995 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-07 19:39:01,281 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 92.145 -23744 10099 -33843 -33843 -0.00053336 -0.00053336 -0.00030478 46333 2024-05-07 19:39:16,843 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.142994 Performance: 69.830 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-07 19:39:21,032 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 89.717 -24047 9833 -33880 -33880 -0.00053336 -0.00022858 -0.00080005 46581 2024-05-07 19:39:38,140 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.128925 Performance: 69.879 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-07 19:39:44,870 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 89.921 -24025 9855.4 -33881 -33881 -0.0006667 -0.00080005 -0.00049527 46796 2024-05-07 19:40:00,801 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.140972 Performance: 69.908 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-07 19:40:06,633 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 89.802 -24066 9842.4 -33908 -33908 -0.00041431 -0.00015239 -0.00015239 47009 2024-05-07 19:40:22,018 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.143015 Performance: 69.957 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-07 19:40:28,651 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 88.955 -24039 9749.5 -33788 -33788 -0.00026668 -0.00059527 -0.0007429 47253 2024-05-07 19:40:44,166 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.140535 Performance: 69.993 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-07 19:40:49,842 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 89.773 -24092 9839.2 -33931 -33931 -0.00041907 -0.00055241 -0.00038097 47508 2024-05-07 19:41:06,039 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.147862 Performance: 70.032 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-07 19:41:10,549 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 90.522 -23735 9921.3 -33656 -33656 -0.00053336 -0.00051431 -0.00081909 47792 2024-05-07 19:41:26,678 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.157365 Performance: 70.088 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-07 19:41:31,487 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 90.896 -23886 9962.3 -33848 -33848 -0.00034288 -0.00015239 -0.00010239 47994 2024-05-07 19:41:47,586 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.152084 Performance: 70.139 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-07 19:41:53,010 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 89.94 -24038 9857.5 -33896 -33896 -0.00057146 -0.00030478 -0.00026668 48240 2024-05-07 19:42:09,107 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.158754 Performance: 70.182 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-07 19:42:15,473 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 90.619 -23980 9931.9 -33912 -33912 -0.00057146 -0.00084767 -0.00067623 48475 2024-05-07 19:42:30,970 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.149827 Performance: 70.220 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-07 19:42:38,344 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 90.787 -23682 9950.4 -33632 -33632 6.667e-05 -0.00020954 -0.00017144 48752 2024-05-07 19:42:53,536 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.163703 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-07 19:42:58,721 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 89.593 -23919 9819.5 -33738 -33738 0.00013334 -0.0007429 -0.00026668 48992 2024-05-07 19:43:12,735 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.148146 Performance: 70.322 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-07 19:43:16,924 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 90.977 -23766 9971.2 -33737 -33737 7.6195e-05 -0.00076195 -0.00011429 49218 2024-05-07 19:43:34,049 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.146949 Performance: 70.366 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-07 19:43:39,695 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 90.406 -23841 9908.7 -33750 -33750 -0.00047622 -0.00082862 -0.00079052 49469 2024-05-07 19:43:55,067 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.156743 Performance: 70.414 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-07 19:44:04,646 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 90.978 -23742 9971.3 -33714 -33714 -0.00076195 -0.00049527 -0.00034288 49701 2024-05-07 19:44:20,135 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.152815 Performance: 70.406 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-07 19:44:27,064 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 89.577 -24204 9817.7 -34021 -34021 -0.00030478 -0.00065718 -0.00081909 49865 2024-05-07 19:44:42,499 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.152369 Performance: 70.436 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 19:45:04,165 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 89.642 -23931 9824.9 -33755 -33755 -0.00060956 -0.00022858 -0.00038097 50139 2024-05-07 19:45:19,946 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.162038 Performance: 70.264 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-07 19:45:26,102 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 91.143 -23942 9989.4 -33931 -33931 -0.00063813 -0.00038097 -4.7622e-05 50370 2024-05-07 19:45:41,923 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.156736 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-07 19:45:47,672 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 91.271 -23691 10003 -33694 -33694 -0.00036193 -7.6195e-05 -0.00068575 50627 2024-05-07 19:46:03,673 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.162546 Performance: 70.336 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-07 19:46:08,753 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 89.705 -24033 9831.8 -33865 -33865 -0.00038097 -0.00064766 -0.00065718 50850 2024-05-07 19:46:25,049 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.165704 Performance: 70.378 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-07 19:46:30,505 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 90.508 -23845 9919.8 -33765 -33765 -0.00051431 -0.0007048 -0.00024763 51104 2024-05-07 19:46:46,712 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.167911 Performance: 70.415 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-07 19:46:52,824 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 90.162 -23702 9881.9 -33584 -33584 -0.0007429 -0.00059051 -0.00011429 51326 2024-05-07 19:47:07,467 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.159669 Performance: 70.465 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-07 19:47:22,961 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 90.582 -23632 9927.8 -33560 -33560 -0.00062861 -0.00032383 -0.00068575 51559 2024-05-07 19:47:37,379 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.150608 Performance: 70.395 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-07 19:47:43,409 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 89.551 -23865 9814.8 -33680 -33680 -0.00028573 -0.00010477 -0.00028573 51830 2024-05-07 19:47:58,220 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.146193 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-07 19:48:03,707 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 89.61 -23874 9821.4 -33696 -33696 -0.00083814 -0.00077147 -0.00072385 52041 2024-05-07 19:48:19,576 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.146928 Performance: 70.484 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-07 19:48:24,758 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 88.935 -23844 9747.4 -33591 -33591 -0.00051193 -0.00011429 -0.00011429 52280 2024-05-07 19:48:39,455 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.154551 Performance: 70.543 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-07 19:48:44,844 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 90.822 -23690 9954.2 -33644 -33644 -0.00062861 -0.00076195 -0.00072385 52509 2024-05-07 19:49:00,423 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.146164 Performance: 70.588 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-07 19:49:15,336 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 89.71 -23984 9832.4 -33817 -33817 -0.0003524 -0.00038097 -0.00047622 52678 2024-05-07 19:49:31,403 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.149722 Performance: 70.506 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-07 19:49:36,070 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 90.454 -23671 9913.9 -33585 -33585 -0.00024763 -0.00067623 -0.00032383 52945 2024-05-07 19:49:54,147 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.157543 Performance: 70.528 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-07 19:50:01,506 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 90.638 -23599 9934 -33533 -33533 -0.00043812 -0.00060956 -0.00029525 53222 2024-05-07 19:50:16,640 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.154390 Performance: 70.553 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-07 19:50:33,072 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 90.5 -23870 9918.9 -33789 -33789 -3.8097e-05 -0.0003905 -0.00024763 53415 2024-05-07 19:50:49,422 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.148779 Performance: 70.449 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-07 19:50:56,449 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 89.432 -23839 9801.9 -33641 -33641 -0.00064766 -0.00085719 -0.00072385 53678 2024-05-07 19:51:12,014 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.155832 Performance: 70.473 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-07 19:51:21,831 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 90.302 -23724 9897.2 -33621 -33621 -0.00071433 -0.00076195 -0.00034288 53871 2024-05-07 19:51:36,631 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.151794 Performance: 70.472 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-07 19:51:43,153 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 89.858 -23857 9848.5 -33706 -33706 -0.00060956 -0.00083814 -7.6195e-05 54085 2024-05-07 19:51:57,896 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.149637 Performance: 70.513 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-07 19:52:13,993 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 90.289 -23596 9895.8 -33492 -33492 -0.00013334 -0.00036193 -0.00040002 54361 2024-05-07 19:52:29,069 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.152355 Performance: 70.430 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 19:52:47,604 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 91.692 -23697 10050 -33746 -33746 -0.00041907 -0.00015239 -0.0006667 54587 2024-05-07 19:53:03,218 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.159888 Performance: 70.313 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-07 19:53:10,354 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 90.25 -23941 9891.5 -33832 -33832 -0.00051431 -0.00075242 -0.00077623 54847 2024-05-07 19:53:25,761 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.175208 Performance: 70.337 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-07 19:53:31,576 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 90.256 -23949 9892.2 -33841 -33841 -0.00040002 -0.00041907 -0.00045717 55064 2024-05-07 19:53:46,617 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.138217 Performance: 70.382 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-07 19:53:54,563 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 90.376 -23860 9905.3 -33765 -33765 -0.00071909 -0.00049527 -0.0007048 55328 2024-05-07 19:54:09,969 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.159858 Performance: 70.397 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-07 19:54:16,048 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 90.617 -23818 9931.8 -33749 -33749 -0.00057146 -0.00065718 -0.00045717 55559 2024-05-07 19:54:30,817 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.161925 Performance: 70.441 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 19:54:37,683 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 88.693 -24060 9720.9 -33781 -33781 -0.00034288 -0.00034288 -0.00070004 55835 2024-05-07 19:54:52,590 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.146267 Performance: 70.475 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-07 19:55:04,407 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 90.404 -24015 9908.4 -33924 -33924 -0.00045717 -0.00076195 -0.00060956 56048 2024-05-07 19:55:19,517 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.143950 Performance: 70.446 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-07 19:55:45,835 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 88.183 -23967 9664.9 -33632 -33632 -0.00051431 -0.00067623 -0.00043812 56283 2024-05-07 19:56:02,286 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.151875 Performance: 70.229 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-07 19:56:08,174 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 89.708 -23972 9832.1 -33804 -33804 -0.00040955 -0.00072385 -0.00062861 56530 2024-05-07 19:56:23,179 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.142272 Performance: 70.273 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-07 19:56:29,745 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 91.194 -23783 9995 -33778 -33778 -0.00068575 -0.00080005 -0.00011429 56789 2024-05-07 19:56:45,194 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.144729 Performance: 70.303 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-07 19:56:51,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 89.988 -23912 9862.8 -33775 -33775 -0.00030478 -0.00064766 -0.00053336 56997 2024-05-07 19:57:06,328 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.150483 Performance: 70.344 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-07 19:57:10,268 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 90.729 -23794 9944.1 -33738 -33738 0.00033335 -0.00043336 -0.0007429 57215 2024-05-07 19:57:27,539 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.161792 Performance: 70.383 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-07 19:57:33,319 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 90.567 -23955 9926.2 -33881 -33881 -0.00057146 -0.0006667 -0.00040002 57430 2024-05-07 19:57:48,169 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.154443 Performance: 70.429 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 19:57:57,590 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 90.799 -23899 9951.7 -33850 -33850 -0.0003143 -0.00040955 -0.00083814 57652 2024-05-07 19:58:12,550 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.137687 Performance: 70.430 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 19:58:23,040 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 91.078 -23884 9982.2 -33866 -33866 -0.00043812 -0.0006667 0 57937 2024-05-07 19:58:38,613 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.159982 Performance: 70.413 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-07 19:58:43,105 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 88.951 -24030 9749.2 -33779 -33779 -0.00053336 -0.00028573 -0.00019049 58190 2024-05-07 19:58:59,695 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.164782 Performance: 70.453 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-07 19:59:04,955 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 90.515 -23818 9920.5 -33738 -33738 -0.00068575 -0.00045717 -0.000781 58396 2024-05-07 19:59:20,032 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.153628 Performance: 70.501 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-07 19:59:39,238 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 89.94 -23956 9857.5 -33813 -33813 -0.00053336 -0.00040955 -0.00080005 58640 2024-05-07 19:59:54,361 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.148396 Performance: 70.388 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-07 19:59:59,842 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 90.8 -24115 9951.8 -34067 -34067 -0.00047622 -0.00072385 -0.00030478 58873 2024-05-07 20:00:15,299 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.154379 Performance: 70.430 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-07 20:00:21,220 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 90.714 -23817 9942.3 -33759 -33759 -0.00049527 -0.00030478 -0.0007429 59133 2024-05-07 20:00:36,707 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.167680 Performance: 70.465 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-07 20:00:42,398 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 90.314 -23792 9898.5 -33690 -33690 -0.00032383 -0.00040955 -0.00080005 59361 2024-05-07 20:00:56,582 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.151367 Performance: 70.518 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-07 20:01:00,856 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 88.269 -23922 9674.4 -33597 -33597 -0.00034764 -0.00019525 -0.00010477 59649 2024-05-07 20:01:17,712 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.130417 Performance: 70.556 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-07 20:01:22,564 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 91.542 -23586 10033 -33619 -33619 -0.00029525 -0.00051431 -0.00047622 59899 2024-05-07 20:01:38,327 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.144392 Performance: 70.599 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-07 20:01:43,919 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 91.274 -23947 10004 -33950 -33950 -0.00057146 -0.00030478 -0.00057146 60104 2024-05-07 20:01:59,552 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.147497 Performance: 70.636 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-07 20:02:05,686 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 89.498 -24131 9809.1 -33940 -33940 0.00014287 -0.00021906 -0.00048574 60308 2024-05-07 20:02:21,503 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.164171 Performance: 70.664 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-07 20:02:28,174 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 90.577 -23612 9927.4 -33539 -33539 -0.00045717 -0.00060956 -0.00030478 60612 2024-05-07 20:02:43,430 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.169189 Performance: 70.692 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-07 20:02:49,495 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 89.032 -24188 9758 -33946 -33946 -0.00049527 -0.00027621 -0.00050955 60763 2024-05-07 20:03:04,183 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.152558 Performance: 70.733 ns/day 0.339 hours/ns 4.093 steps/s 2024-05-07 20:03:09,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 91.693 -23824 10050 -33874 -33874 -0.00051431 -0.00045717 -0.000781 60996 2024-05-07 20:03:24,980 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.152818 Performance: 70.774 ns/day 0.339 hours/ns 4.096 steps/s 2024-05-07 20:03:31,692 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 90.678 -23789 9938.4 -33727 -33727 -0.00034288 -0.00022858 -0.00015239 61256 2024-05-07 20:03:46,383 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.140782 Performance: 70.807 ns/day 0.339 hours/ns 4.098 steps/s 2024-05-07 20:03:52,330 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 90.506 -23887 9919.6 -33806 -33806 -0.0004286 -0.00043812 -0.00026668 61456 2024-05-07 20:04:08,236 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.151520 Performance: 70.835 ns/day 0.339 hours/ns 4.099 steps/s 2024-05-07 20:04:13,051 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 90.735 -23960 9944.7 -33905 -33905 -0.00034288 -0.00027621 -0.00020954 61684 2024-05-07 20:04:28,558 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.160039 Performance: 70.880 ns/day 0.339 hours/ns 4.102 steps/s 2024-05-07 20:04:32,125 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 90.812 -23920 9953.1 -33873 -33873 -0.00055241 -0.00081909 -0.00047622 61939 2024-05-07 20:04:49,754 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.159698 Performance: 70.915 ns/day 0.338 hours/ns 4.104 steps/s 2024-05-07 20:04:55,032 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 90.087 -23877 9873.6 -33750 -33750 -0.00041907 -0.00064766 -0.0007429 62187 2024-05-07 20:05:10,376 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.152932 Performance: 70.956 ns/day 0.338 hours/ns 4.106 steps/s 2024-05-07 20:05:15,547 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 92.058 -23675 10090 -33764 -33764 -0.00053336 -0.00020954 -0.00081909 62398 2024-05-07 20:05:31,021 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.152536 Performance: 70.996 ns/day 0.338 hours/ns 4.109 steps/s 2024-05-07 20:05:36,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 90.84 -23678 9956.1 -33634 -33634 -0.00041907 -0.00041907 -0.00085719 62648 2024-05-07 20:05:51,307 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.141676 Performance: 71.041 ns/day 0.338 hours/ns 4.111 steps/s 2024-05-07 20:05:59,624 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 88.956 -23973 9749.7 -33723 -33723 -0.00045717 -0.000781 -0.00024763 62870 2024-05-07 20:06:18,967 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.166920 Performance: 71.004 ns/day 0.338 hours/ns 4.109 steps/s 2024-05-07 20:06:24,966 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 90.699 -23900 9940.7 -33841 -33841 -0.00055241 -0.00030478 -0.00034288 63087 2024-05-07 20:06:40,472 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.152492 Performance: 71.035 ns/day 0.338 hours/ns 4.111 steps/s 2024-05-07 20:06:50,805 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 88.855 -23983 9738.6 -33721 -33721 -0.00049527 -0.00072385 -0.00030478 63343 2024-05-07 20:07:06,916 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.141793 Performance: 71.012 ns/day 0.338 hours/ns 4.109 steps/s 2024-05-07 20:07:12,263 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 89.387 -23804 9796.9 -33601 -33601 -0.00058099 -0.00014287 -0.00034288 63565 2024-05-07 20:07:28,277 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.142674 Performance: 71.044 ns/day 0.338 hours/ns 4.111 steps/s 2024-05-07 20:07:34,406 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 88.141 -24138 9660.4 -33798 -33798 -0.00053336 -0.00033335 -0.00051431 63769 2024-05-07 20:07:49,722 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.149053 Performance: 71.075 ns/day 0.338 hours/ns 4.113 steps/s 2024-05-07 20:07:55,039 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 90.04 -23727 9868.5 -33595 -33595 -0.00050479 -0.00022858 -0.000781 64006 2024-05-07 20:08:09,584 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.139341 Performance: 71.122 ns/day 0.337 hours/ns 4.116 steps/s 2024-05-07 20:08:15,596 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 89.176 -23917 9773.8 -33691 -33691 -0.00057146 -0.00047622 -0.00063813 64204 2024-05-07 20:08:30,737 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.137101 Performance: 71.156 ns/day 0.337 hours/ns 4.118 steps/s 2024-05-07 20:08:36,116 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 88.809 -24122 9733.5 -33856 -33856 -0.0003905 -0.00076195 -0.00068575 64402 2024-05-07 20:08:50,810 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.163928 Performance: 71.201 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:09:00,408 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 88.983 -24033 9752.7 -33785 -33785 -0.00068575 -0.00038097 -0.00038097 64679 2024-05-07 20:09:13,945 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.155480 Performance: 71.213 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:09:20,891 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 90.003 -23993 9864.5 -33857 -33857 -0.00040002 -0.00045717 -0.00022858 64922 2024-05-07 20:09:36,022 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.147773 Performance: 71.236 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 20:09:42,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 90.119 -24034 9877.1 -33912 -33912 -0.00053336 -0.00026668 -0.00043812 65158 2024-05-07 20:09:57,760 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.137516 Performance: 71.262 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:10:04,007 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 90.642 -23810 9934.5 -33745 -33745 -0.00020954 -0.00095243 -0.00019049 65452 2024-05-07 20:10:20,254 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.156165 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:10:25,462 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 89.988 -23876 9862.8 -33739 -33739 -0.00053336 -0.00063813 -0.00080005 65647 2024-05-07 20:10:43,334 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.154652 Performance: 71.293 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:10:49,119 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 90.999 -23660 9973.6 -33634 -33634 -0.00051431 -0.00020001 -0.00072385 65875 2024-05-07 20:11:04,910 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.162636 Performance: 71.321 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:11:13,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 88.69 -24045 9720.6 -33766 -33766 -0.00065718 -0.00020954 -0.00064766 66105 2024-05-07 20:11:28,349 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.164845 Performance: 71.329 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:11:35,404 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 90.452 -23758 9913.6 -33671 -33671 -0.00058099 -0.00055241 -0.0006667 66339 2024-05-07 20:11:49,907 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.158414 Performance: 71.356 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 20:11:55,286 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 91.125 -23846 9987.4 -33834 -33834 -0.00030478 -0.00036193 -6.667e-05 66574 2024-05-07 20:12:10,096 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.138780 Performance: 71.398 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:12:18,164 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 89.432 -24041 9801.8 -33843 -33843 -0.00053336 -0.00073337 -0.00022858 66854 2024-05-07 20:12:33,170 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.129651 Performance: 71.410 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 20:12:38,731 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 90.385 -23884 9906.3 -33790 -33790 -0.00022382 -7.6195e-05 -0.00086195 67099 2024-05-07 20:12:54,101 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.163711 Performance: 71.443 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-07 20:12:59,943 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 90.57 -23760 9926.6 -33687 -33687 -0.00038097 -0.00060956 -0.00064766 67295 2024-05-07 20:13:14,444 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.140175 Performance: 71.483 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 20:13:20,055 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 90.479 -23702 9916.6 -33619 -33619 -0.00030478 -0.00053336 -0.00053336 67522 2024-05-07 20:13:36,164 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.161427 Performance: 71.508 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 20:13:42,515 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 89.815 -23643 9843.8 -33487 -33487 -0.00034288 -0.00038097 -0.00062861 67752 2024-05-07 20:13:57,769 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.153577 Performance: 71.534 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-07 20:14:05,904 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 90.327 -23928 9900 -33828 -33828 -0.00080957 -0.00022858 -0.00064766 67942 2024-05-07 20:14:21,340 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.162532 Performance: 71.540 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-07 20:14:28,639 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 89.522 -24043 9811.7 -33855 -33855 -0.00067623 -0.00041907 -0.00049527 68212 2024-05-07 20:14:48,251 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.154383 Performance: 71.512 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 20:14:58,628 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 88.93 -23878 9746.9 -33624 -33624 -0.00062861 -0.00040002 -0.00044288 68476 2024-05-07 20:15:14,963 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.156404 Performance: 71.486 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 20:15:22,311 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 89.873 -23999 9850.2 -33849 -33849 -0.00048574 -0.00017144 -0.00024763 68676 2024-05-07 20:15:38,538 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.163857 Performance: 71.492 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 20:16:02,749 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 90.07 -23967 9871.8 -33839 -33839 -0.00058099 -0.00019049 -0.00053336 68895 2024-05-07 20:16:17,790 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.154997 Performance: 71.341 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 20:16:23,277 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 89.914 -23842 9854.7 -33697 -33697 -0.00052384 -0.00064766 -0.00064766 69150 2024-05-07 20:16:38,697 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.153539 Performance: 71.374 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-07 20:16:44,363 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 88.709 -23848 9722.6 -33571 -33571 -0.00062861 -0.00069528 -0.00030478 69351 2024-05-07 20:16:59,722 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.138528 Performance: 71.406 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:17:07,293 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 89.7 -23923 9831.2 -33754 -33754 -0.00053336 -0.00047622 -0.00024763 69597 2024-05-07 20:17:21,974 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.158211 Performance: 71.425 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 20:17:27,455 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 88.146 -24034 9660.9 -33695 -33695 -0.00024763 -0.00036193 -0.00045717 69811 2024-05-07 20:17:41,491 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.135329 Performance: 71.472 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-07 20:17:47,578 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 90.124 -23862 9877.7 -33740 -33740 -0.00026668 -0.00041907 -0.00067623 70082 2024-05-07 20:18:04,600 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.154356 Performance: 71.482 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 20:18:12,284 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 89.413 -24004 9799.8 -33804 -33804 -0.00011429 -0.00045717 -0.0006667 70342 2024-05-07 20:18:27,894 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.157483 Performance: 71.491 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 20:18:34,403 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 90.809 -23874 9952.7 -33827 -33827 -0.00020954 -0.00087624 -0.00046669 70566 2024-05-07 20:18:48,775 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.143558 Performance: 71.523 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-07 20:19:00,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 89.816 -24115 9843.9 -33959 -33959 -0.00026668 -0.00057146 -0.00057146 70786 2024-05-07 20:19:15,577 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.145048 Performance: 71.497 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 20:19:20,045 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 89.925 -23846 9855.9 -33702 -33702 -0.00025716 -0.00041907 -0.00063813 71027 2024-05-07 20:19:38,159 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.138395 Performance: 71.513 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 20:19:46,790 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 89.948 -23951 9858.4 -33810 -33810 -0.00054289 -0.00073337 -0.00032383 71272 2024-05-07 20:20:02,631 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.138574 Performance: 71.510 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 20:20:09,469 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 90.504 -23832 9919.4 -33751 -33751 -0.00060956 -0.00022858 -0.00062861 71544 2024-05-07 20:20:24,152 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.136554 Performance: 71.535 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-07 20:20:30,294 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 89.84 -24020 9846.5 -33867 -33867 -0.00020954 -0.0003905 -0.00038097 71756 2024-05-07 20:20:45,955 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.140331 Performance: 71.558 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-07 20:20:53,891 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 90.749 -23659 9946.2 -33605 -33605 -0.00053336 -0.00045717 -0.00019049 71969 2024-05-07 20:21:08,611 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.152344 Performance: 71.572 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-07 20:21:12,732 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 89.102 -24164 9765.7 -33929 -33929 -0.00054289 -0.00080481 -0.00064766 72175 2024-05-07 20:21:30,277 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.172152 Performance: 71.596 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-07 20:21:37,715 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 89.827 -23968 9845.2 -33813 -33813 -0.00032383 -0.00049527 -0.00047622 72412 2024-05-07 20:21:51,459 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.142646 Performance: 71.624 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-07 20:21:57,505 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 88.903 -23847 9743.8 -33591 -33591 -0.00040002 -0.0007048 -0.00018096 72608 2024-05-07 20:22:12,905 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.151494 Performance: 71.650 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-07 20:22:18,779 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 89.509 -23833 9810.2 -33643 -33643 -0.00032383 -0.00076195 -0.00040002 72852 2024-05-07 20:22:33,492 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.157445 Performance: 71.684 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 20:22:40,583 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 89.441 -24050 9802.9 -33853 -33853 -0.00060956 -0.00059051 -0.00019049 73029 2024-05-07 20:22:56,007 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.157271 Performance: 71.699 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 20:23:03,365 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 90.998 -23949 9973.5 -33923 -33923 -0.00030478 -0.00019049 -0.00038097 73293 2024-05-07 20:23:18,670 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.153555 Performance: 71.712 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 20:23:26,827 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 90.766 -24055 9948.1 -34003 -34003 -0.00034288 -0.00048574 -0.00045717 73496 2024-05-07 20:23:41,742 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.142664 Performance: 71.722 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-07 20:23:49,677 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 90.076 -23976 9872.5 -33848 -33848 -0.00063813 -0.00034288 -0.00087624 73768 2024-05-07 20:24:06,886 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.145308 Performance: 71.712 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 20:24:14,122 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 89.618 -24039 9822.2 -33861 -33861 -0.00049527 -0.00068099 -0.00045717 74003 2024-05-07 20:24:29,729 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.127918 Performance: 71.724 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-07 20:24:45,219 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 91.314 -23778 10008 -33786 -33786 -0.00040002 -0.00019049 -7.6195e-05 74276 2024-05-07 20:25:01,049 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.152087 Performance: 71.656 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-07 20:25:07,451 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 89.748 -23984 9836.5 -33820 -33820 -0.00049527 -0.00064766 -0.00022858 74449 2024-05-07 20:25:22,700 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.141281 Performance: 71.679 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 20:25:29,757 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 89.676 -23843 9828.6 -33672 -33672 -0.00068575 -0.00076195 -0.00050479 74712 2024-05-07 20:25:45,476 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.146101 Performance: 71.692 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 20:25:51,677 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 90.956 -23704 9968.9 -33673 -33673 -0.00060956 -0.00048574 -0.00028573 74946 2024-05-07 20:26:06,888 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.153313 Performance: 71.716 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 20:26:16,768 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 88.697 -23970 9721.3 -33691 -33691 -0.00049527 -0.00080005 -0.00068575 75172 2024-05-07 20:26:32,418 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.156398 Performance: 71.703 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 20:26:39,806 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 88.954 -24024 9749.5 -33773 -33773 -0.0003905 -0.00022858 -0.00015239 75360 2024-05-07 20:26:55,565 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.156796 Performance: 71.712 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 20:27:07,370 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 90.323 -23926 9899.5 -33826 -33826 -0.00030478 -0.0003905 -0.00019049 75587 2024-05-07 20:27:23,376 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.150040 Performance: 71.678 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 20:28:00,914 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 89.62 -23873 9822.4 -33696 -33696 -0.00047622 -0.00053336 -0.00038097 75837 2024-05-07 20:28:16,444 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.149796 Performance: 71.414 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 20:28:25,419 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 91.195 -23726 9995.1 -33721 -33721 -0.00057146 -0.00057146 -0.00062861 76021 2024-05-07 20:28:41,178 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.151640 Performance: 71.409 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:28:49,213 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 91.393 -23997 10017 -34014 -34014 -0.00026668 -0.0003143 -0.00021906 76252 2024-05-07 20:29:05,044 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.141652 Performance: 71.412 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 20:29:10,852 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 89.746 -23998 9836.3 -33834 -33834 -0.00032383 -0.00081909 -0.00076195 76520 2024-05-07 20:29:29,562 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.145440 Performance: 71.409 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:29:38,802 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 89.774 -24013 9839.3 -33853 -33853 -0.00011429 -0.00034288 -0.00082862 76770 2024-05-07 20:29:54,708 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.148419 Performance: 71.401 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:30:02,697 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 89.902 -23984 9853.4 -33837 -33837 -0.00057146 -0.00051431 -0.00060956 76975 2024-05-07 20:30:18,573 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.134547 Performance: 71.404 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 20:30:34,731 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 90.177 -23852 9883.5 -33735 -33735 -0.00041907 -0.00083814 -3.8097e-05 77212 2024-05-07 20:30:52,154 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.156965 Performance: 71.320 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:31:04,649 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 90.712 -23857 9942.2 -33799 -33799 -0.00064766 -7.6195e-05 -0.00067623 77395 2024-05-07 20:31:18,779 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.152112 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:31:27,517 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 89.942 -23865 9857.7 -33723 -33723 -0.00043812 -0.00072385 -0.000781 77625 2024-05-07 20:31:44,117 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.167016 Performance: 71.289 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:31:53,764 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 88.449 -23904 9694.1 -33598 -33598 -0.0007048 -0.00015239 -0.00030478 77891 2024-05-07 20:32:08,867 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.162179 Performance: 71.285 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:32:15,722 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 89.021 -23945 9756.8 -33702 -33702 -0.00053336 -0.00020001 -0.00095243 78115 2024-05-07 20:32:33,590 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.164041 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:32:43,058 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 89.617 -24020 9822.1 -33842 -33842 -0.00040955 -0.00020477 -0.00021906 78287 2024-05-07 20:32:58,561 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.152480 Performance: 71.274 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:33:06,519 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 89.815 -23801 9843.8 -33645 -33645 -0.00053336 -0.00027144 -0.00045717 78559 2024-05-07 20:33:21,969 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.155768 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:33:32,235 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 91.014 -23936 9975.2 -33911 -33911 -0.00048574 -0.00037145 -8.5719e-05 78771 2024-05-07 20:33:47,802 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.142072 Performance: 71.268 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:33:58,612 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 89.455 -24008 9804.4 -33812 -33812 -0.00053336 -0.00061432 -0.00047622 79016 2024-05-07 20:34:13,781 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.150686 Performance: 71.253 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:34:25,394 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 91.292 -23689 10006 -33694 -33694 -0.00037621 -0.00062861 -0.00020954 79222 2024-05-07 20:34:40,828 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.152022 Performance: 71.228 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 20:34:48,062 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 90.288 -23813 9895.6 -33709 -33709 -0.00026668 -0.000781 -0.00029525 79452 2024-05-07 20:35:02,936 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.149064 Performance: 71.247 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:35:10,915 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 90.064 -23772 9871.2 -33643 -33643 -0.00058099 -0.00038097 -0.00038097 79698 2024-05-07 20:35:25,286 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.140727 Performance: 71.263 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:35:31,206 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 90.76 -23837 9947.4 -33784 -33784 -0.00038097 -0.00043812 -0.00093339 79929 2024-05-07 20:35:46,547 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.142660 Performance: 71.289 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:35:51,999 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 89.159 -23951 9771.9 -33723 -33723 -0.00053336 -0.00026668 -0.00030478 80122 2024-05-07 20:36:08,611 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.161550 Performance: 71.307 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:36:16,101 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 89.543 -23935 9814.1 -33749 -33749 -0.00060956 -0.00049527 -0.0003524 80408 2024-05-07 20:36:31,865 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.160046 Performance: 71.316 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:36:37,491 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 89.068 -23885 9762 -33647 -33647 -0.00055241 -0.00041907 -0.00029525 80615 2024-05-07 20:36:53,250 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.150826 Performance: 71.340 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:37:01,438 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 90.305 -24041 9897.6 -33939 -33939 -0.00038097 -0.00015239 -0.00055241 80832 2024-05-07 20:37:17,311 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.145627 Performance: 71.341 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 20:37:27,152 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 89.673 -24070 9828.3 -33898 -33898 -0.00053336 -0.00080005 -0.00076195 81053 2024-05-07 20:37:42,273 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.151583 Performance: 71.335 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:38:02,120 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 89.253 -23867 9782.3 -33649 -33649 -0.00030478 -0.00076195 -0.00057146 81311 2024-05-07 20:38:17,818 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.157988 Performance: 71.240 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:38:34,288 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 90.697 -23936 9940.5 -33876 -33876 -0.00036193 3.8097e-05 -0.00023811 81521 2024-05-07 20:38:50,025 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.159731 Performance: 71.173 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:38:58,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 88.249 -24206 9672.2 -33878 -33878 -0.00034288 -0.00015239 -0.00011429 81746 2024-05-07 20:39:13,697 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.161703 Performance: 71.178 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:39:19,815 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 90.758 -23857 9947.2 -33804 -33804 -0.00046669 -0.00053336 -0.00072385 81994 2024-05-07 20:39:35,441 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.159283 Performance: 71.199 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:39:43,200 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 90.477 -23961 9916.3 -33878 -33878 -0.00017144 -0.00011429 -0.00049527 82284 2024-05-07 20:39:57,918 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.153509 Performance: 71.214 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:40:06,223 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 88.924 -23894 9746.1 -33640 -33640 -0.00034288 -0.00055241 -0.00062861 82520 2024-05-07 20:40:21,393 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.139660 Performance: 71.221 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 20:40:27,625 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 90.377 -23894 9905.4 -33799 -33799 -0.0003905 -0.00026668 -0.00043812 82677 2024-05-07 20:40:43,479 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.147623 Performance: 71.239 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:40:50,988 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 89.752 -23732 9836.9 -33569 -33569 -0.00049527 -0.00064766 -0.00032859 82974 2024-05-07 20:41:06,484 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.150015 Performance: 71.249 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:41:12,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 90.116 -23850 9876.8 -33727 -33727 -0.0007429 -0.00075242 -0.00019049 83140 2024-05-07 20:41:27,832 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.157154 Performance: 71.273 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 20:41:33,965 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 89.26 -23848 9783 -33631 -33631 -0.00032383 -0.00015239 -3.8097e-05 83424 2024-05-07 20:41:49,853 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.166707 Performance: 71.291 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:41:57,916 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 90.433 -23812 9911.6 -33723 -33723 -0.00085719 -0.00046669 -0.00026668 83683 2024-05-07 20:42:13,121 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.157466 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 20:42:18,772 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 89.419 -23988 9800.5 -33788 -33788 -0.00062861 -0.00093339 -0.00081909 83873 2024-05-07 20:42:34,471 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.150557 Performance: 71.323 ns/day 0.336 hours/ns 4.127 steps/s 2024-05-07 20:42:43,662 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 90.275 -23779 9894.3 -33673 -33673 -0.00057146 -0.00083814 -0.0003143 84161 2024-05-07 20:42:58,891 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.155709 Performance: 71.321 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:43:06,497 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 91.029 -23564 9976.9 -33541 -33541 -0.00026668 -0.00057146 -0.00030002 84435 2024-05-07 20:43:20,936 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.153964 Performance: 71.339 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:43:30,019 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 89.697 -23993 9830.9 -33824 -33824 -0.00049527 -0.00060956 -0.0004286 84658 2024-05-07 20:43:44,396 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.139502 Performance: 71.345 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 20:43:57,361 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 90.079 -23977 9872.8 -33850 -33850 -0.00036193 -0.00076195 -0.0002524 84890 2024-05-07 20:44:12,682 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.155570 Performance: 71.312 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 20:44:18,180 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 89.942 -23976 9857.8 -33834 -33834 -0.0003143 -0.00033811 -8.5719e-05 85090 2024-05-07 20:44:33,516 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.150148 Performance: 71.340 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:44:44,314 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 90.141 -23809 9879.5 -33688 -33688 -0.00034288 -0.00020001 -0.00059051 85308 2024-05-07 20:44:58,850 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.146830 Performance: 71.331 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 20:45:14,957 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 89.67 -23992 9828 -33820 -33820 -0.00051431 -0.00068575 -0.00032383 85499 2024-05-07 20:45:30,832 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.150984 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:45:49,997 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 90.771 -24019 9948.6 -33967 -33967 -0.00041907 -0.00062861 -0.00059051 85726 2024-05-07 20:46:04,858 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.134128 Performance: 71.191 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:46:12,420 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 90.401 -23736 9908.1 -33644 -33644 -0.00047622 -0.00058099 -0.00024763 86006 2024-05-07 20:46:27,811 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.141716 Performance: 71.201 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:46:35,060 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 89.545 -23946 9814.2 -33760 -33760 -0.00050479 -0.00073337 -0.00069052 86205 2024-05-07 20:46:50,233 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.145686 Performance: 71.216 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:47:00,563 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 90.863 -23929 9958.6 -33888 -33888 -0.00049527 -0.00029049 -0.00017144 86424 2024-05-07 20:47:16,148 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.131241 Performance: 71.203 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:47:26,664 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 89.536 -24165 9813.2 -33979 -33979 -0.00029525 -0.00076195 -0.00012382 86617 2024-05-07 20:47:41,098 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.133668 Performance: 71.197 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:47:48,450 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 90.513 -23493 9920.3 -33413 -33413 -0.00011429 -0.00076195 -0.00038097 86944 2024-05-07 20:48:04,618 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.130448 Performance: 71.203 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:48:13,836 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 89.85 -23919 9847.7 -33766 -33766 -0.00019049 -0.00017144 -0.00041907 87123 2024-05-07 20:48:29,806 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.151701 Performance: 71.196 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:48:40,112 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 90.456 -23983 9914 -33897 -33897 -0.00037145 -0.00038097 -0.00072385 87348 2024-05-07 20:48:55,692 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.148605 Performance: 71.183 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:49:06,392 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 90.746 -23951 9945.9 -33897 -33897 -0.00030478 -0.00072385 -0.00050479 87574 2024-05-07 20:49:22,246 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.142050 Performance: 71.166 ns/day 0.337 hours/ns 4.118 steps/s 2024-05-07 20:49:30,997 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 88.683 -24048 9719.8 -33768 -33768 -0.00024763 -0.00048098 -0.00064766 87821 2024-05-07 20:49:46,107 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.140451 Performance: 71.169 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:49:53,455 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 89.201 -23795 9776.6 -33571 -33571 -0.00067623 -7.6195e-05 -0.00017144 88076 2024-05-07 20:50:08,716 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.161495 Performance: 71.182 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:50:15,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 90.631 -23906 9933.3 -33839 -33839 -0.00032383 -0.00083814 -0.00073337 88306 2024-05-07 20:50:33,594 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.168894 Performance: 71.177 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:50:41,314 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 90.21 -24031 9887.1 -33918 -33918 -0.00036193 -0.00059051 -0.00040955 88494 2024-05-07 20:50:57,657 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.160043 Performance: 71.179 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:51:05,642 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 89.076 -23831 9762.8 -33593 -33593 -0.00034288 -0.00020477 -0.00019049 88789 2024-05-07 20:51:21,518 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.146786 Performance: 71.182 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:51:30,887 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 90.732 -23905 9944.4 -33850 -33850 -0.00038097 -0.00043812 -0.00011429 89000 2024-05-07 20:51:46,183 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.142839 Performance: 71.179 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:51:52,922 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 90.53 -23853 9922.2 -33775 -33775 -0.00030478 -0.00040002 -0.00040955 89242 2024-05-07 20:52:07,888 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.134231 Performance: 71.199 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:52:17,258 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 89.301 -23930 9787.5 -33718 -33718 -0.00013334 -0.00026668 -0.00022858 89533 2024-05-07 20:52:32,589 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.158083 Performance: 71.195 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:52:39,811 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 90.218 -23869 9888 -33757 -33757 -0.00058099 -0.00030478 -0.00072385 89763 2024-05-07 20:52:55,062 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.165031 Performance: 71.209 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-07 20:53:11,060 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 91.361 -23816 10013 -33829 -33829 -0.00060956 -0.00060956 -0.00034288 89995 2024-05-07 20:53:26,514 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.166944 Performance: 71.155 ns/day 0.337 hours/ns 4.118 steps/s 2024-05-07 20:53:34,233 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 90.581 -23780 9927.8 -33708 -33708 -0.00044764 -0.00015239 7.6195e-05 90230 2024-05-07 20:53:48,520 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.148171 Performance: 71.172 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:53:56,448 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 89.363 -23995 9794.3 -33789 -33789 -0.00022858 -0.00072385 -0.00023811 90496 2024-05-07 20:54:12,830 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.142882 Performance: 71.172 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:54:19,836 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 89.897 -23747 9852.8 -33600 -33600 -0.00045717 -0.00030478 -0.00076195 90736 2024-05-07 20:54:34,743 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.155527 Performance: 71.189 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:54:42,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 88.503 -24092 9700 -33792 -33792 -0.00062861 -0.00017144 -0.00049527 90937 2024-05-07 20:54:57,414 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.158555 Performance: 71.201 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:55:07,947 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 89.421 -23741 9800.6 -33542 -33542 -0.00060956 -0.00057622 -0.00028573 91185 2024-05-07 20:55:23,328 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.149311 Performance: 71.189 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:55:31,960 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 89.716 -23939 9832.9 -33772 -33772 -0.00030954 -0.00030478 -0.00049527 91339 2024-05-07 20:55:47,641 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.166118 Performance: 71.189 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:56:00,678 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 91.163 -23642 9991.5 -33633 -33633 -0.00053336 -0.00045717 -0.00083814 91618 2024-05-07 20:56:16,364 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.146980 Performance: 71.156 ns/day 0.337 hours/ns 4.118 steps/s 2024-05-07 20:56:25,868 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 90.996 -23611 9973.3 -33584 -33584 -0.00025716 -0.00019049 -0.0003905 91869 2024-05-07 20:56:41,515 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.158976 Performance: 71.149 ns/day 0.337 hours/ns 4.117 steps/s 2024-05-07 20:56:47,987 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 89.306 -23963 9788.1 -33751 -33751 -0.00053336 -0.00077147 -0.00068575 92071 2024-05-07 20:57:03,446 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.166572 Performance: 71.167 ns/day 0.337 hours/ns 4.118 steps/s 2024-05-07 20:57:10,500 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 88.909 -24059 9744.6 -33803 -33803 -0.00045717 -0.00068575 -0.00034288 92306 2024-05-07 20:57:26,452 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.156189 Performance: 71.176 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-07 20:57:33,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 88.892 -23966 9742.7 -33708 -33708 -0.00055241 -0.00064766 -0.00048574 92506 2024-05-07 20:57:48,297 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.150112 Performance: 71.194 ns/day 0.337 hours/ns 4.120 steps/s 2024-05-07 20:57:52,673 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 88.644 -24098 9715.5 -33814 -33814 -0.00045717 -0.00049527 -0.00040002 92730 2024-05-07 20:58:09,052 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.141169 Performance: 71.220 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 20:58:16,729 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 90.498 -23698 9918.7 -33617 -33617 -0.00049527 -0.00081909 -0.00048574 92985 2024-05-07 20:58:31,770 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.159951 Performance: 71.231 ns/day 0.337 hours/ns 4.122 steps/s 2024-05-07 20:58:38,948 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 91.286 -23618 10005 -33623 -33623 -0.00040002 -0.00043812 -0.00076195 93228 2024-05-07 20:58:53,667 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.148000 Performance: 71.249 ns/day 0.337 hours/ns 4.123 steps/s 2024-05-07 20:59:00,558 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 89.615 -23796 9821.9 -33618 -33618 -0.00011429 -0.00064766 -0.00040955 93460 2024-05-07 20:59:16,651 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.160231 Performance: 71.258 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:59:23,902 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 88.117 -23907 9657.8 -33565 -33565 -0.00060956 -0.00060956 -0.00080005 93678 2024-05-07 20:59:39,325 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.158889 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-07 20:59:45,190 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 90.583 -23769 9928 -33697 -33697 -0.00060956 -0.00057146 -0.00032383 93876 2024-05-07 21:00:01,129 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.165839 Performance: 71.287 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 21:00:07,723 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 90.219 -23977 9888.1 -33865 -33865 -0.00038097 -0.00084767 -0.00038097 94119 2024-05-07 21:00:22,530 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.152469 Performance: 71.308 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:00:32,864 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 91.705 -23624 10051 -33675 -33675 -0.00028573 -0.00024763 -0.00014287 94371 2024-05-07 21:00:48,534 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.155574 Performance: 71.295 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 21:00:56,712 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 89.948 -23809 9858.5 -33667 -33667 -0.0003524 -0.00019049 -0.00085719 94594 2024-05-07 21:01:11,929 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.148838 Performance: 71.301 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 21:01:19,357 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 88.965 -24015 9750.7 -33766 -33766 -0.00038097 -0.00080005 -0.00032383 94837 2024-05-07 21:01:34,494 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.142517 Performance: 71.313 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:01:43,698 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 88.374 -23862 9685.9 -33548 -33548 -0.00047622 -0.00049527 -0.00033335 95051 2024-05-07 21:01:58,368 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.141710 Performance: 71.316 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:02:08,504 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 91.238 -23570 9999.8 -33570 -33570 0 -0.00068575 -0.00030478 95287 2024-05-07 21:02:24,095 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.146782 Performance: 71.305 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 21:02:31,069 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 89.085 -24026 9763.9 -33790 -33790 -0.00032383 -0.00093339 -0.00019049 95505 2024-05-07 21:02:46,374 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.142173 Performance: 71.319 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:02:52,489 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 90.79 -23640 9950.7 -33591 -33591 -0.00030478 -0.000781 -0.00013334 95765 2024-05-07 21:03:10,141 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.156698 Performance: 71.322 ns/day 0.336 hours/ns 4.127 steps/s 2024-05-07 21:03:16,802 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 89.331 -23810 9790.8 -33601 -33601 -0.00044764 -8.5719e-05 5.7146e-05 96006 2024-05-07 21:03:32,259 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.161264 Performance: 71.338 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:03:37,669 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 89.762 -23794 9838 -33632 -33632 -0.00047622 -0.00049527 -0.00059527 96242 2024-05-07 21:03:55,365 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.164703 Performance: 71.345 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 21:04:03,757 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 90.062 -23903 9870.9 -33774 -33774 -0.00036193 -0.00017144 -0.00072385 96464 2024-05-07 21:04:17,158 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.140356 Performance: 71.363 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-07 21:04:27,210 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 89.962 -23828 9859.9 -33688 -33688 -0.00036193 -0.00060956 -0.0003143 96626 2024-05-07 21:04:42,851 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.150983 Performance: 71.352 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 21:04:58,393 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 90.486 -23713 9917.3 -33630 -33630 -7.6195e-05 -0.00040002 -0.00064766 96937 2024-05-07 21:05:12,284 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.148842 Performance: 71.315 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:05:18,457 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 90.35 -23810 9902.5 -33713 -33713 -0.00015239 -0.00064766 -0.00015239 97125 2024-05-07 21:05:33,979 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.140096 Performance: 71.333 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:05:43,990 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 89.906 -23654 9853.8 -33507 -33507 -5.7146e-05 -0.00030478 -0.00021906 97380 2024-05-07 21:05:59,220 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.154637 Performance: 71.326 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:06:08,177 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 91.094 -23770 9984 -33754 -33754 -0.00049527 -0.00073337 -0.00077147 97610 2024-05-07 21:06:23,544 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.164663 Performance: 71.325 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:06:32,707 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 89.568 -23778 9816.8 -33594 -33594 -0.0003524 -0.00011429 -0.00011429 97882 2024-05-07 21:06:47,837 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.161921 Performance: 71.325 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:06:56,134 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 89.474 -23874 9806.5 -33680 -33680 -0.00038097 -0.00060956 -0.00043812 98106 2024-05-07 21:07:10,604 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.143078 Performance: 71.335 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:07:25,300 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 91.644 -23672 10044 -33716 -33716 -0.00034288 -0.00019049 -0.00017144 98310 2024-05-07 21:07:40,365 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.144461 Performance: 71.297 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-07 21:07:47,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 89.687 -24013 9829.8 -33843 -33843 -0.00041907 -0.00072385 -0.00062861 98533 2024-05-07 21:08:02,420 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.150219 Performance: 71.312 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-07 21:08:08,162 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 90.84 -23675 9956.2 -33632 -33632 -0.00057146 -0.00076195 -0.00033811 98750 2024-05-07 21:08:23,588 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.133851 Performance: 71.333 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:08:31,849 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 89.913 -23796 9854.6 -33651 -33651 -0.00036193 -0.00063337 -0.00025716 98967 2024-05-07 21:08:47,483 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.149215 Performance: 71.335 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:08:55,942 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 88.427 -23902 9691.7 -33593 -33593 -0.00064766 -0.00040002 -0.00083814 99201 2024-05-07 21:09:11,084 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.159043 Performance: 71.340 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:09:19,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 90.357 -23642 9903.2 -33546 -33546 -0.00042383 -0.00069528 -0.00020001 99414 2024-05-07 21:09:34,875 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.153537 Performance: 71.343 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 21:09:41,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 88.662 -24005 9717.4 -33723 -33723 -0.00041907 -0.0007429 -0.00057146 99604 2024-05-07 21:09:56,502 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.148088 Performance: 71.360 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-07 21:10:03,841 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 88.739 -23925 9725.9 -33651 -33651 -0.00010477 -0.00026668 -0.00049527 99835 2024-05-07 21:10:18,628 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.135670 Performance: 71.375 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-07 21:10:34,159 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 90.103 -23674 9875.4 -33550 -33550 -0.00048574 -0.00064766 -0.00011429 1.0006e+05 2024-05-07 21:10:49,463 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.162399 Performance: 71.329 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-07 21:10:54,988 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 90.103 -23815 9875.4 -33690 -33690 -0.00030478 -0.00069528 -0.0006667 1.0028e+05 2024-05-07 21:11:10,615 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.149721 Performance: 71.350 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-07 21:11:16,346 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 88.653 -24014 9716.5 -33731 -33731 -0.00032383 -0.00083814 -0.00034288 1.0046e+05 2024-05-07 21:11:31,981 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.149142 Performance: 71.370 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-07 21:11:37,701 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 91.177 -23765 9993.1 -33758 -33758 -0.00045717 -0.00034288 -0.00087624 1.0068e+05 2024-05-07 21:11:53,960 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.151911 Performance: 71.385 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-07 21:11:59,027 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 89.643 -24112 9825 -33937 -33937 -0.00034288 -0.00036193 -0.00041907 1.0089e+05 2024-05-07 21:12:14,056 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.164199 Performance: 71.413 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 21:12:21,009 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 89.146 -24008 9770.5 -33778 -33778 -0.0004286 -0.0004286 -0.00068575 1.0112e+05 2024-05-07 21:12:36,031 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.149703 Performance: 71.428 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-07 21:12:42,037 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 90.267 -23763 9893.3 -33656 -33656 -0.00030478 -0.00060956 -0.00044764 1.0135e+05 2024-05-07 21:12:57,490 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.161803 Performance: 71.447 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-07 21:13:05,017 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 90.425 -23794 9910.7 -33704 -33704 -0.00047622 -0.00028097 -0.00043812 1.0159e+05 2024-05-07 21:13:19,195 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.144280 Performance: 71.463 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-07 21:13:26,143 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 89.126 -23925 9768.3 -33693 -33693 -0.00053336 -0.00056194 -0.00038097 1.018e+05 2024-05-07 21:13:41,634 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.153250 Performance: 71.475 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-07 21:13:49,446 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 87.575 -24160 9598.3 -33758 -33758 -0.00060956 -0.00055241 -0.00068575 1.0203e+05 2024-05-07 21:14:04,874 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.147671 Performance: 71.481 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 21:14:10,411 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 90.471 -23772 9915.7 -33688 -33688 -0.00049527 -0.00059051 -0.00023335 1.0222e+05 2024-05-07 21:14:25,239 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.135455 Performance: 71.507 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 21:14:33,070 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 90.456 -23786 9914.1 -33700 -33700 3.8097e-05 -0.00056194 -0.00019049 1.0246e+05 2024-05-07 21:14:49,085 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.149356 Performance: 71.509 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 21:14:54,906 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 90.624 -23854 9932.5 -33786 -33786 -0.00053336 -0.00019049 -0.00049527 1.0268e+05 2024-05-07 21:15:10,743 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.162004 Performance: 71.526 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-07 21:15:14,193 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 89.657 -24034 9826.5 -33860 -33860 -0.00044764 -0.00047622 -0.00034288 1.0289e+05 2024-05-07 21:15:30,973 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.160491 Performance: 71.552 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-07 21:15:47,742 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 91.006 -23779 9974.4 -33753 -33753 -0.00064766 -0.00044764 -0.00049527 1.0311e+05 2024-05-07 21:16:03,806 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.145184 Performance: 71.494 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-07 21:16:09,528 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 88.865 -23986 9739.7 -33726 -33726 -0.00034288 -0.00021906 -0.00052384 1.0335e+05 2024-05-07 21:16:25,595 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.154545 Performance: 71.510 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-07 21:16:30,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 92.005 -23547 10084 -33631 -33631 -0.00038097 -0.00051431 -0.00083814 1.0358e+05 2024-05-07 21:16:45,676 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.143761 Performance: 71.537 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-07 21:16:50,574 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 89.05 -24034 9760 -33794 -33794 -0.00054289 -0.00022858 -9.0481e-05 1.038e+05 2024-05-07 21:17:06,613 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.151201 Performance: 71.559 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-07 21:17:12,296 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 89.968 -24044 9860.6 -33904 -33904 -7.6195e-05 -0.00021906 -0.00022858 1.0402e+05 2024-05-07 21:17:27,571 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.169919 Performance: 71.580 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-07 21:17:33,139 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 89.847 -23862 9847.4 -33709 -33709 -0.00048574 -0.00026668 -0.00013334 1.0426e+05 2024-05-07 21:17:48,252 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.164827 Performance: 71.603 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-07 21:17:54,570 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 90.461 -23969 9914.6 -33884 -33884 -0.00045717 -0.00055241 -0.00076195 1.0448e+05 2024-05-07 21:18:09,359 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.150244 Performance: 71.622 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-07 21:18:15,136 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 90.479 -23767 9916.6 -33684 -33684 -0.00036193 -0.00053336 -0.00053336 1.0469e+05 2024-05-07 21:18:30,837 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.143473 Performance: 71.640 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-07 21:18:39,417 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 89.303 -24111 9787.8 -33899 -33899 -0.00024763 -0.00060956 -0.00043812 1.0493e+05 2024-05-07 21:18:54,673 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.135217 Performance: 71.642 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-07 21:19:03,543 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 91.29 -23738 10006 -33743 -33743 -0.00043812 -0.00060956 -0.00068575 1.0517e+05 2024-05-07 21:19:18,663 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.162197 Performance: 71.643 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-07 21:19:24,785 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 90.611 -23694 9931.1 -33625 -33625 -0.00026668 -0.00030478 -0.00034288 1.0537e+05 2024-05-07 21:19:39,723 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.141628 Performance: 71.663 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-07 21:19:45,390 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 89.593 -23843 9819.5 -33663 -33663 -0.00060956 -0.00049527 -0.00053336 1.0561e+05 2024-05-07 21:20:01,446 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.144679 Performance: 71.678 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:20:07,334 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 90.169 -23682 9882.6 -33565 -33565 -0.00025716 -0.00072385 -0.00057146 1.0592e+05 2024-05-07 21:20:23,121 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.138046 Performance: 71.694 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 21:20:33,108 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 88.885 -23747 9742 -33489 -33489 -0.00040002 -0.00040002 -0.00019049 1.0616e+05 2024-05-07 21:20:49,683 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.167918 Performance: 71.678 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:20:57,830 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 91.231 -23948 9999.1 -33947 -33947 -0.00041907 -0.0007429 -0.00018096 1.0636e+05 2024-05-07 21:21:14,173 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.150916 Performance: 71.676 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:21:21,558 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 90.906 -23718 9963.4 -33681 -33681 -0.00047622 -0.00085719 -0.00011429 1.0659e+05 2024-05-07 21:21:36,912 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.145892 Performance: 71.685 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:21:44,194 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 88.853 -23991 9738.4 -33729 -33729 -0.00036193 -0.00053336 -0.00083814 1.0683e+05 2024-05-07 21:22:00,119 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.148679 Performance: 71.690 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 21:22:06,324 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 90.146 -23802 9880.1 -33682 -33682 -9.5243e-05 -0.00050479 -0.00048098 1.0708e+05 2024-05-07 21:22:22,571 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.149252 Performance: 71.701 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 21:22:29,663 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 90.008 -23878 9865 -33743 -33743 -0.00065718 -0.00020954 -0.00064766 1.0729e+05 2024-05-07 21:22:45,240 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.148746 Performance: 71.710 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 21:23:01,062 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 88.754 -23806 9727.5 -33533 -33533 -0.0007429 -0.00054289 -0.00057146 1.0754e+05 2024-05-07 21:23:16,996 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.145555 Performance: 71.661 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-07 21:23:26,233 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 90.99 -23893 9972.6 -33866 -33866 -0.00043812 -0.00064766 -0.00080005 1.0773e+05 2024-05-07 21:23:40,227 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.142879 Performance: 71.667 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-07 21:23:45,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 90.885 -23769 9961.1 -33730 -33730 -0.00068575 9.5243e-06 -0.00038097 1.0796e+05 2024-05-07 21:23:59,624 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.136995 Performance: 71.697 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 21:24:13,321 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 89.02 -23660 9756.7 -33417 -33417 -0.00053336 -5.7146e-05 -3.8097e-05 1.0822e+05 2024-05-07 21:24:27,878 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.147851 Performance: 71.670 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:24:35,462 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 90.576 -23699 9927.3 -33626 -33626 -0.00048574 -0.00030478 -0.00038097 1.0844e+05 2024-05-07 21:24:51,098 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.152364 Performance: 71.676 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:24:59,929 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 90.149 -24053 9880.5 -33933 -33933 -0.00059051 -0.00034288 -0.0007429 1.0869e+05 2024-05-07 21:25:14,614 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.141459 Performance: 71.680 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-07 21:25:18,552 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 90.169 -23744 9882.6 -33627 -33627 -0.00049527 -0.00081909 -0.00060956 1.0892e+05 2024-05-07 21:25:36,107 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.143245 Performance: 71.696 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-07 21:25:43,326 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 90.218 -23726 9888 -33614 -33614 -0.00053336 -0.00063813 -0.00059051 1.0914e+05 2024-05-07 21:25:57,847 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.167252 Performance: 71.711 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 21:26:04,749 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 90.743 -23689 9945.6 -33634 -33634 -0.00030478 -0.00034288 -0.00046669 1.094e+05 2024-05-07 21:26:19,799 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.154540 Performance: 71.725 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-07 21:26:26,212 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 89.205 -23961 9777 -33738 -33738 -0.00045717 -0.00030478 -0.00043812 1.0958e+05 2024-05-07 21:26:41,493 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.166212 Performance: 71.740 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-07 21:26:48,090 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 89.624 -23793 9822.9 -33616 -33616 -0.00055241 -0.00037145 -0.00022858 1.0984e+05 2024-05-07 21:27:03,626 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.163013 Performance: 71.752 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-07 21:27:09,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 90.139 -23913 9879.3 -33792 -33792 -0.00049527 -0.00022858 -0.00041907 1.1006e+05 2024-05-07 21:27:24,929 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.164832 Performance: 71.770 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 21:27:31,300 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 91.069 -23777 9981.2 -33758 -33758 -0.00047622 -0.00080957 -0.0003524 1.1031e+05 2024-05-07 21:27:46,895 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.157898 Performance: 71.783 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-07 21:27:54,757 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 90.746 -23713 9945.9 -33659 -33659 -0.00057622 -0.00057146 -0.000781 1.1056e+05 2024-05-07 21:28:10,071 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.159884 Performance: 71.789 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-07 21:28:15,876 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 90.775 -23604 9949 -33553 -33553 -0.00032383 -0.00043812 -0.00051431 1.1083e+05 2024-05-07 21:28:32,522 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.133088 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:28:46,296 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 90.3 -23641 9897 -33538 -33538 -0.00051431 -0.00030002 -0.00030478 1.1104e+05 2024-05-07 21:29:01,743 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.145679 Performance: 71.767 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 21:29:08,278 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 90.074 -23944 9872.2 -33816 -33816 -0.00044764 -0.00019049 -0.00022858 1.1125e+05 2024-05-07 21:29:23,899 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.140109 Performance: 71.779 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-07 21:29:31,171 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 89.695 -24007 9830.7 -33837 -33837 -0.00045717 -0.00024763 -0.00068575 1.1149e+05 2024-05-07 21:29:46,866 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.154250 Performance: 71.785 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-07 21:29:54,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 90.886 -23612 9961.2 -33573 -33573 -0.00040002 -0.00072385 -0.00052384 1.1176e+05 2024-05-07 21:30:09,219 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.134782 Performance: 71.796 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:30:24,367 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 89.688 -24022 9829.9 -33852 -33852 -0.00043812 -0.00022858 -0.00011429 1.1196e+05 2024-05-07 21:30:40,484 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.153117 Performance: 71.752 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-07 21:30:46,802 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 88.982 -24065 9752.5 -33817 -33817 -0.0007429 -0.00036193 -0.00064766 1.1216e+05 2024-05-07 21:31:01,542 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.163456 Performance: 71.770 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 21:31:08,881 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 91.126 -23677 9987.5 -33665 -33665 -0.00045717 -0.00026668 -0.00027621 1.1242e+05 2024-05-07 21:31:24,190 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.165876 Performance: 71.779 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-07 21:31:30,996 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 88.817 -24187 9734.5 -33922 -33922 -0.00051431 -0.00012382 -0.00068575 1.1265e+05 2024-05-07 21:31:46,483 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.157073 Performance: 71.790 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:31:52,851 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 89.914 -23855 9854.7 -33710 -33710 -0.00072385 -0.00025716 1.9049e-05 1.1286e+05 2024-05-07 21:32:08,262 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.171489 Performance: 71.804 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:32:13,446 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 90.32 -23799 9899.2 -33698 -33698 -0.00068575 -0.00091434 -0.00029525 1.1307e+05 2024-05-07 21:32:31,555 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.161899 Performance: 71.809 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:32:38,564 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 91.846 -23783 10066 -33850 -33850 -0.0004286 -0.00051431 -0.00043812 1.1328e+05 2024-05-07 21:32:53,590 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.154288 Performance: 71.821 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:33:00,983 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 89.333 -24142 9791 -33933 -33933 -0.00037145 -0.00021906 -0.00015239 1.135e+05 2024-05-07 21:33:16,423 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.157720 Performance: 71.829 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 21:33:25,088 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 91.045 -23729 9978.6 -33707 -33707 -0.00012382 -0.00049527 -0.00038097 1.1373e+05 2024-05-07 21:33:40,187 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.164446 Performance: 71.830 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 21:33:46,932 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 89.23 -24104 9779.7 -33883 -33883 -7.6195e-05 -0.00060956 -0.00077147 1.1398e+05 2024-05-07 21:34:01,901 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.157769 Performance: 71.845 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:34:07,966 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 90.18 -23725 9883.9 -33608 -33608 -0.00030478 -0.00037145 -0.00055241 1.1422e+05 2024-05-07 21:34:23,501 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.159753 Performance: 71.860 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:34:28,582 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 90.507 -23990 9919.7 -33909 -33909 -0.00034288 -0.00063813 -0.00030478 1.1444e+05 2024-05-07 21:34:43,579 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.144374 Performance: 71.884 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 21:34:59,088 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 90.506 -23814 9919.6 -33733 -33733 -0.00033335 -0.00068575 -0.00038097 1.1469e+05 2024-05-07 21:35:14,631 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.161255 Performance: 71.841 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 21:35:22,094 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 89.559 -23908 9815.8 -33724 -33724 -0.00046669 -0.00020954 -0.00030478 1.1495e+05 2024-05-07 21:35:38,609 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.148322 Performance: 71.842 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:35:45,919 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 91.203 -23842 9996 -33838 -33838 -0.00011429 -0.00030478 -0.00036193 1.1519e+05 2024-05-07 21:36:01,436 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.149874 Performance: 71.849 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:36:09,352 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 89.016 -23941 9756.3 -33698 -33698 -0.00045717 -0.00041907 -0.00059051 1.1542e+05 2024-05-07 21:36:25,184 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.157144 Performance: 71.851 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:36:33,217 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 89.556 -23913 9815.5 -33729 -33729 -0.00036193 -0.00045717 -0.00022858 1.1558e+05 2024-05-07 21:36:49,679 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.160503 Performance: 71.848 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:36:59,489 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 90.057 -23856 9870.4 -33727 -33727 -0.00051431 -0.00055241 -0.00019049 1.1585e+05 2024-05-07 21:37:14,805 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.158860 Performance: 71.842 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:37:30,652 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 91.439 -23694 10022 -33716 -33716 -0.00048574 -0.00037145 -0.00020954 1.1605e+05 2024-05-07 21:37:46,644 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.149481 Performance: 71.795 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:37:53,617 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 90.491 -23762 9917.9 -33680 -33680 -0.00030478 -0.00062861 -0.00059051 1.1631e+05 2024-05-07 21:38:08,805 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.150574 Performance: 71.807 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:38:16,056 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 90.667 -23928 9937.3 -33865 -33865 -0.00030478 -0.00030478 -0.0006667 1.1655e+05 2024-05-07 21:38:31,662 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.145207 Performance: 71.814 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:38:39,314 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 90.798 -23972 9951.6 -33923 -33923 -0.00053336 -0.00064766 -0.00044764 1.1677e+05 2024-05-07 21:38:54,836 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.135231 Performance: 71.819 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:39:05,464 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 88.96 -23918 9750.1 -33668 -33668 -0.00060956 -0.00060956 -0.00069052 1.1701e+05 2024-05-07 21:39:21,814 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.152263 Performance: 71.802 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:39:28,411 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 88.86 -23901 9739.2 -33640 -33640 -0.0003524 -0.0003524 -0.0002524 1.1731e+05 2024-05-07 21:39:44,782 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.149184 Performance: 71.808 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:39:55,029 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 89.703 -24250 9831.6 -34082 -34082 -0.00064766 -0.00038097 -0.00030478 1.1747e+05 2024-05-07 21:40:10,845 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.147205 Performance: 71.797 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:40:16,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 90.793 -23841 9951 -33792 -33792 -0.00041907 -0.00047622 -0.00068575 1.1773e+05 2024-05-07 21:40:34,497 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.168191 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:40:42,111 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 89.594 -23979 9819.6 -33799 -33799 -0.00068575 -0.00048574 -0.00029525 1.1799e+05 2024-05-07 21:40:57,894 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.157634 Performance: 71.803 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 21:41:05,135 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 91.502 -23773 10029 -33802 -33802 -0.00040955 -0.00050479 -0.0003524 1.1824e+05 2024-05-07 21:41:21,205 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.159501 Performance: 71.807 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 21:41:27,276 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 90.1 -24084 9875.1 -33959 -33959 -0.00055241 -0.00062861 -0.00040002 1.1843e+05 2024-05-07 21:41:41,886 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.145935 Performance: 71.827 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 21:41:49,308 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 91.283 -23834 10005 -33839 -33839 -0.00053336 -0.00044764 -0.00011429 1.1865e+05 2024-05-07 21:42:03,774 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.129168 Performance: 71.840 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 21:42:11,569 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 90.982 -23891 9971.8 -33862 -33862 -0.00057146 -0.00036193 -0.00076195 1.1893e+05 2024-05-07 21:42:26,693 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.151185 Performance: 71.846 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 21:42:33,631 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 89.743 -23780 9835.9 -33616 -33616 -0.00020954 -0.00017382 -0.00040955 1.1913e+05 2024-05-07 21:42:48,124 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.162538 Performance: 71.862 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:42:54,718 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 90.938 -23626 9966.9 -33593 -33593 -0.00055241 -0.00034288 -0.00036193 1.194e+05 2024-05-07 21:43:10,169 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.169763 Performance: 71.873 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:43:20,161 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 89.454 -24023 9804.2 -33827 -33827 -0.00041907 -0.00057146 -0.00081909 1.1963e+05 2024-05-07 21:43:35,490 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.162311 Performance: 71.866 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:43:44,017 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 89.652 -24148 9825.9 -33974 -33974 -0.0007429 0 -0.0003905 1.1982e+05 2024-05-07 21:43:59,030 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.164123 Performance: 71.869 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:44:08,337 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 90.854 -24008 9957.8 -33966 -33966 -0.00047622 -0.00023811 -0.00045717 1.2007e+05 2024-05-07 21:44:23,398 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.163261 Performance: 71.867 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 21:44:30,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 90.519 -23961 9921 -33882 -33882 -0.00017144 -0.00059051 -0.00055241 1.203e+05 2024-05-07 21:44:45,070 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.160607 Performance: 71.881 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 21:44:53,918 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 89.24 -23994 9780.9 -33775 -33775 -0.00048574 -0.00045717 -0.00052384 1.2056e+05 2024-05-07 21:45:09,014 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.157247 Performance: 71.881 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 21:45:15,407 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 89.605 -24117 9820.8 -33938 -33938 -0.00046669 -0.00075719 -0.00061908 1.2074e+05 2024-05-07 21:45:30,679 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.153535 Performance: 71.895 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-07 21:45:37,982 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 90.23 -23566 9889.4 -33455 -33455 -0.00045717 -0.00028573 -0.00055241 1.21e+05 2024-05-07 21:45:52,766 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.142574 Performance: 71.906 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-07 21:46:00,633 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 88.786 -23970 9731.1 -33701 -33701 -0.00022858 -0.00018572 -0.00053336 1.2124e+05 2024-05-07 21:46:16,019 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.149156 Performance: 71.911 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-07 21:46:22,358 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 91.027 -23905 9976.7 -33882 -33882 -9.5243e-06 -0.00053336 -0.00045717 1.2142e+05 2024-05-07 21:46:36,695 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.167950 Performance: 71.930 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-07 21:46:43,536 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 90.799 -24018 9951.7 -33970 -33970 -0.00028573 -0.00045717 -0.00047622 1.2167e+05 2024-05-07 21:46:58,559 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.161539 Performance: 71.942 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-07 21:47:04,380 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 90.216 -24050 9887.8 -33938 -33938 -0.00034288 -0.00055241 -0.00011429 1.2186e+05 2024-05-07 21:47:19,367 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.169104 Performance: 71.960 ns/day 0.334 hours/ns 4.164 steps/s 2024-05-07 21:47:25,319 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 90.883 -23861 9960.9 -33822 -33822 -0.00015239 0 -0.00053336 1.221e+05 2024-05-07 21:47:40,968 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.161166 Performance: 71.974 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-07 21:47:46,557 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 90.359 -23850 9903.5 -33754 -33754 -0.00034288 -0.00068575 -0.00045717 1.2237e+05 2024-05-07 21:48:02,028 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.145708 Performance: 71.991 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 21:48:09,249 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 90.456 -23737 9914.1 -33651 -33651 -0.00022858 -8.5719e-05 -0.00018096 1.2259e+05 2024-05-07 21:48:24,738 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.155515 Performance: 71.998 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-07 21:48:34,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 88.769 -24090 9729.2 -33819 -33819 -0.00067623 -0.00018572 -0.0007048 1.228e+05 2024-05-07 21:48:49,393 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.156621 Performance: 71.995 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 21:48:55,464 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 91.077 -23701 9982.1 -33683 -33683 -0.00020954 -0.00045717 -0.00057146 1.2304e+05 2024-05-07 21:49:10,879 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.153085 Performance: 72.009 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-07 21:49:17,236 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 89.523 -23746 9811.8 -33558 -33558 -0.00041907 -0.00057146 -0.00020954 1.2323e+05 2024-05-07 21:49:32,394 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.146427 Performance: 72.023 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 21:49:38,613 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 88.342 -23943 9682.4 -33626 -33626 -0.00051431 -0.00041907 -0.00053336 1.2351e+05 2024-05-07 21:49:54,569 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.157698 Performance: 72.033 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 21:49:59,329 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 90.984 -23854 9972 -33826 -33826 -0.00038097 -0.00018096 -0.00022858 1.2369e+05 2024-05-07 21:50:14,741 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.146917 Performance: 72.055 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 21:50:20,655 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 90.291 -23939 9896 -33835 -33835 -0.00064766 -0.00076195 -0.00049527 1.2396e+05 2024-05-07 21:50:35,173 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.144393 Performance: 72.075 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 21:50:41,366 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 89.047 -24265 9759.6 -34024 -34024 -0.00060956 -0.00036193 -0.00062861 1.2409e+05 2024-05-07 21:50:56,213 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.142129 Performance: 72.091 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 21:51:02,284 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 90.366 -23880 9904.2 -33784 -33784 -0.00038097 -0.00045717 -0.00013334 1.2435e+05 2024-05-07 21:51:17,517 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.150945 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-07 21:51:22,968 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 89.186 -24073 9774.9 -33848 -33848 -0.00047622 -3.8097e-05 -0.00036193 1.2459e+05 2024-05-07 21:51:38,627 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.167300 Performance: 72.122 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 21:51:55,899 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 90.534 -23913 9922.7 -33836 -33836 -0.0004286 -0.00030478 -0.00015239 1.248e+05 2024-05-07 21:52:11,581 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.157253 Performance: 72.072 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 21:52:18,033 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 89.882 -23722 9851.2 -33573 -33573 -0.00060956 -0.00059051 -0.00050479 1.2507e+05 2024-05-07 21:52:33,634 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.157841 Performance: 72.082 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 21:52:37,938 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 90.484 -24015 9917.2 -33932 -33932 -0.00040002 1.9049e-05 -9.0481e-05 1.2525e+05 2024-05-07 21:52:53,441 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.137510 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-07 21:53:01,413 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 88.637 -24002 9714.8 -33716 -33716 -0.00053336 -0.00034288 -0.00043812 1.2553e+05 2024-05-07 21:53:17,395 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.150838 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-07 21:53:22,993 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 89.404 -23913 9798.8 -33712 -33712 -0.00072385 -0.00049527 -0.00041907 1.2577e+05 2024-05-07 21:53:39,023 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.164881 Performance: 72.119 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 21:53:47,212 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 89.977 -23875 9861.6 -33736 -33736 -0.00059051 -0.00064766 -0.00019049 1.2601e+05 2024-05-07 21:54:02,858 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.170643 Performance: 72.119 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 21:54:08,477 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 89.367 -24007 9794.7 -33802 -33802 -0.00030478 -3.8097e-05 -0.00034288 1.2626e+05 2024-05-07 21:54:23,686 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.158770 Performance: 72.137 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 21:54:29,882 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 90.7 -23806 9940.8 -33747 -33747 -0.00015239 -0.00041907 -0.00015239 1.2649e+05 2024-05-07 21:54:45,635 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.147828 Performance: 72.148 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 21:54:51,772 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 90.643 -23795 9934.6 -33730 -33730 -5.7146e-05 -0.00020001 -0.00051431 1.2678e+05 2024-05-07 21:55:06,137 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.150705 Performance: 72.167 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 21:55:12,218 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 89.595 -23845 9819.7 -33665 -33665 -0.00051431 -0.00076195 -0.00019049 1.2701e+05 2024-05-07 21:55:27,285 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.144975 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-07 21:55:32,115 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 89.154 -23950 9771.4 -33721 -33721 -0.0003143 -0.00062861 -0.00045717 1.2717e+05 2024-05-07 21:55:47,740 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.160650 Performance: 72.201 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 21:55:53,391 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 89.718 -24168 9833.3 -34002 -34002 -0.00040002 -0.00034288 -0.0007429 1.2732e+05 2024-05-07 21:56:08,762 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.160729 Performance: 72.217 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 21:56:14,910 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 91.275 -23763 10004 -33767 -33767 -0.00058099 -0.00072385 -0.00022858 1.276e+05 2024-05-07 21:56:30,469 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.160980 Performance: 72.230 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 21:56:36,460 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 88.778 -23866 9730.2 -33596 -33596 -0.00034288 -0.00048574 -0.00022858 1.2786e+05 2024-05-07 21:56:52,031 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.162870 Performance: 72.243 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 21:57:12,022 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 89.63 -24020 9823.6 -33843 -33843 -0.00036193 -0.00040002 -0.00028573 1.2808e+05 2024-05-07 21:57:27,517 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.152013 Performance: 72.179 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-07 21:57:34,018 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 89.961 -24062 9859.9 -33921 -33921 -0.00045717 -0.00073337 -0.00049527 1.2836e+05 2024-05-07 21:57:48,586 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.144798 Performance: 72.195 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 21:57:53,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 89.456 -23898 9804.5 -33702 -33702 -0.00043812 -0.00054289 -0.00053336 1.2858e+05 2024-05-07 21:58:09,034 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.131528 Performance: 72.214 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 21:58:19,441 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 89.648 -23956 9825.5 -33781 -33781 -0.00060956 -0.00034288 -0.00020954 1.2881e+05 2024-05-07 21:58:34,906 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.155521 Performance: 72.203 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 21:58:41,145 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 90.698 -23587 9940.6 -33527 -33527 -0.00047622 -3.8097e-05 -0.00072385 1.2909e+05 2024-05-07 21:58:56,303 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.147155 Performance: 72.217 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 21:59:15,603 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 89.692 -23830 9830.3 -33660 -33660 -0.00022858 -0.00019049 -0.00032383 1.2934e+05 2024-05-07 21:59:30,350 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.135051 Performance: 72.162 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 21:59:39,276 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 89.048 -23965 9759.8 -33725 -33725 -0.00040955 -0.00023811 -0.0007429 1.2956e+05 2024-05-07 21:59:53,505 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.144976 Performance: 72.167 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:00:29,084 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 91.46 -23551 10024 -33575 -33575 -0.00041907 -0.00091434 -0.00043812 1.2981e+05 2024-05-07 22:00:45,481 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.152465 Performance: 72.016 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 22:00:50,680 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 89.625 -23900 9823 -33723 -33723 -0.00018096 -0.00064766 -0.00083814 1.3004e+05 2024-05-07 22:01:07,062 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.157195 Performance: 72.029 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 22:01:12,892 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 89.806 -24014 9842.9 -33856 -33856 -0.00020954 -0.00080005 -0.00037145 1.3025e+05 2024-05-07 22:01:28,248 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.151078 Performance: 72.044 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 22:01:37,195 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 89.091 -23796 9764.5 -33560 -33560 -0.00049527 -0.00034288 -0.00072385 1.3054e+05 2024-05-07 22:01:52,821 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.141690 Performance: 72.041 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 22:02:01,863 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 88.317 -23880 9679.7 -33560 -33560 -0.000781 -0.00019049 -0.00049527 1.3077e+05 2024-05-07 22:02:18,628 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.146308 Performance: 72.031 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 22:02:29,372 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 91.005 -23815 9974.3 -33789 -33789 -0.00054289 -0.00061908 -0.0007048 1.3095e+05 2024-05-07 22:02:45,076 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.156550 Performance: 72.018 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 22:02:52,489 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 90.363 -23805 9903.9 -33709 -33709 -0.00024763 -7.6195e-05 -0.00045717 1.312e+05 2024-05-07 22:03:07,925 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.167254 Performance: 72.024 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 22:03:13,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 89.456 -23758 9804.5 -33563 -33563 -0.00026668 -0.00083814 -0.00083814 1.3146e+05 2024-05-07 22:03:28,040 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.152721 Performance: 72.044 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 22:03:37,287 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 89.858 -23828 9848.6 -33676 -33676 -0.00030478 -0.00026668 -7.6195e-05 1.3165e+05 2024-05-07 22:03:52,573 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.156212 Performance: 72.042 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 22:03:58,889 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 89.226 -23778 9779.3 -33558 -33558 -0.00060003 -0.00055241 -0.00072861 1.3191e+05 2024-05-07 22:04:12,715 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.134265 Performance: 72.062 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 22:04:19,373 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 91.408 -23650 10018 -33668 -33668 -0.00043812 -0.00060956 -0.00041907 1.3216e+05 2024-05-07 22:04:35,179 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.151040 Performance: 72.070 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 22:04:41,496 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 89.789 -23775 9841 -33616 -33616 0 -0.00080005 -0.0006048 1.3236e+05 2024-05-07 22:04:55,871 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.189816 Performance: 72.087 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 22:05:02,319 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 88.771 -24068 9729.4 -33798 -33798 -0.00053336 -0.0004286 -0.00038097 1.3254e+05 2024-05-07 22:05:19,414 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.152752 Performance: 72.090 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 22:05:26,146 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 89.329 -23931 9790.6 -33721 -33721 -0.00022858 -0.00081909 -0.00057146 1.3278e+05 2024-05-07 22:05:41,452 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.153975 Performance: 72.100 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 22:05:47,816 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 90.261 -23785 9892.7 -33678 -33678 -0.00057146 -0.00072385 -0.00037145 1.3306e+05 2024-05-07 22:06:03,123 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.141944 Performance: 72.112 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-07 22:06:11,136 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 91.134 -23905 9988.4 -33893 -33893 -0.00033335 -0.00080005 -0.00068575 1.3327e+05 2024-05-07 22:06:26,808 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.143726 Performance: 72.113 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-07 22:06:32,705 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 90.204 -23815 9886.4 -33701 -33701 -0.00045717 -0.00086672 -0.00011429 1.3354e+05 2024-05-07 22:06:48,300 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.142528 Performance: 72.126 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 22:06:55,292 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 91.043 -23731 9978.4 -33709 -33709 -0.00059051 -0.00050479 -0.00030478 1.3381e+05 2024-05-07 22:07:10,734 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.158469 Performance: 72.134 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-07 22:07:16,192 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 90.706 -24037 9941.5 -33978 -33978 -0.00057146 -0.00053336 -1.9049e-05 1.3397e+05 2024-05-07 22:07:31,779 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.148854 Performance: 72.149 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 22:07:38,261 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 90.466 -23941 9915.1 -33856 -33856 -0.00038097 -0.00080005 -0.00077147 1.3422e+05 2024-05-07 22:07:53,583 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.152231 Performance: 72.160 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:08:03,055 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 88.907 -23953 9744.3 -33697 -33697 -0.00026668 -0.00029525 0.00011429 1.3447e+05 2024-05-07 22:08:17,888 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.145178 Performance: 72.159 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:08:26,072 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 90.32 -24012 9899.2 -33911 -33911 -0.00034288 -0.00055241 -0.00053336 1.3468e+05 2024-05-07 22:08:40,957 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.141843 Performance: 72.163 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:08:51,913 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 91.343 -23754 10011 -33765 -33765 -0.0004286 -0.00022858 -0.00029525 1.3495e+05 2024-05-07 22:09:07,370 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.144492 Performance: 72.150 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 22:09:18,283 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 90.591 -23837 9928.9 -33765 -33765 -0.00041907 -0.00020954 -0.00060956 1.3516e+05 2024-05-07 22:09:33,144 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.166265 Performance: 72.141 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 22:09:39,629 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 90.711 -23995 9942 -33937 -33937 -0.0003143 -7.6195e-05 -0.00043812 1.3539e+05 2024-05-07 22:09:54,512 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.155549 Performance: 72.154 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:10:01,173 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 89.59 -23758 9819.2 -33577 -33577 -0.00050955 -0.00053336 -0.00072385 1.3568e+05 2024-05-07 22:10:16,307 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.148638 Performance: 72.165 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 22:10:22,169 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 91.582 -23536 10038 -33574 -33574 -0.00083814 -0.00023811 -0.00068575 1.3586e+05 2024-05-07 22:10:37,657 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.155333 Performance: 72.179 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-07 22:10:44,562 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 91.649 -23679 10045 -33724 -33724 -0.00051431 -0.00015239 -0.00019049 1.3607e+05 2024-05-07 22:10:59,905 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.152933 Performance: 72.187 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 22:11:05,833 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 89.369 -23832 9794.9 -33627 -33627 -0.00015239 -0.00032383 -0.00030478 1.3632e+05 2024-05-07 22:11:21,049 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.166692 Performance: 72.202 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 22:11:27,338 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 89.118 -23855 9767.4 -33622 -33622 -0.00045717 -0.00036193 -0.00037145 1.3654e+05 2024-05-07 22:11:41,927 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.149990 Performance: 72.218 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 22:11:49,617 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 89.656 -23802 9826.4 -33629 -33629 -0.00049527 -0.00024763 -0.00060956 1.3676e+05 2024-05-07 22:12:04,267 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.131132 Performance: 72.226 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 22:12:12,417 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 90.131 -23699 9878.4 -33577 -33577 -0.00030478 -0.00062861 -0.0007048 1.3699e+05 2024-05-07 22:12:27,641 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.143319 Performance: 72.228 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 22:12:33,271 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 90.668 -23731 9937.3 -33669 -33669 -0.00030478 -0.00038097 -0.00030478 1.3719e+05 2024-05-07 22:12:48,561 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.135786 Performance: 72.244 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 22:12:54,958 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 90.074 -23867 9872.2 -33739 -33739 -0.00041907 -0.00034288 -0.00076195 1.3744e+05 2024-05-07 22:13:10,450 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.130283 Performance: 72.254 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 22:13:16,782 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 88.837 -24270 9736.7 -34007 -34007 -0.00056194 -0.00025716 -0.00080005 1.3767e+05 2024-05-07 22:13:32,340 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.138761 Performance: 72.264 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 22:13:38,081 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 89.581 -23990 9818.2 -33808 -33808 -0.00048574 -0.00076195 -0.00024763 1.3794e+05 2024-05-07 22:13:53,269 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.136767 Performance: 72.280 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:14:01,591 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 90.61 -23977 9931 -33908 -33908 -0.00026668 -0.00059051 -0.00016191 1.3816e+05 2024-05-07 22:14:17,550 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.144118 Performance: 72.278 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:14:25,428 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 89.67 -23728 9827.9 -33556 -33556 -0.00032383 -7.6195e-05 -0.0004286 1.384e+05 2024-05-07 22:14:41,122 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.154769 Performance: 72.279 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:14:48,440 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 89.808 -23917 9843.1 -33760 -33760 -0.00053336 -0.0007429 -5.7146e-05 1.3861e+05 2024-05-07 22:15:04,111 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.151519 Performance: 72.284 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:15:10,486 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 91.252 -23626 10001 -33627 -33627 -0.00040955 -0.00051431 -0.00060956 1.3885e+05 2024-05-07 22:15:25,743 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.157765 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-07 22:15:39,969 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 90.713 -23608 9942.2 -33550 -33550 -0.00034288 -0.00026668 -0.00091434 1.3911e+05 2024-05-07 22:15:54,135 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.155605 Performance: 72.273 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 22:16:07,469 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 88.684 -24061 9719.8 -33781 -33781 -0.00029525 -0.00027621 -0.00029525 1.3934e+05 2024-05-07 22:16:21,692 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.153753 Performance: 72.255 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 22:16:26,561 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 90.566 -23749 9926.2 -33675 -33675 -0.00038097 0 -0.0006667 1.3962e+05 2024-05-07 22:16:43,125 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.168683 Performance: 72.267 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 22:16:51,277 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 89.659 -23984 9826.7 -33811 -33811 -0.00034288 -0.00064766 -0.00041907 1.398e+05 2024-05-07 22:17:05,755 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.170314 Performance: 72.273 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 22:17:13,483 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 89.581 -23946 9818.2 -33764 -33764 -0.00011429 -0.00053336 -0.00076195 1.4002e+05 2024-05-07 22:17:28,028 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.133966 Performance: 72.282 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:17:34,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 90.397 -23859 9907.6 -33767 -33767 -0.00059051 -0.00045717 -0.000781 1.4033e+05 2024-05-07 22:17:50,184 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.148028 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 22:17:56,296 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 89.964 -24161 9860.2 -34021 -34021 -0.00037145 -0.00087624 -0.00076195 1.4054e+05 2024-05-07 22:18:10,426 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.157358 Performance: 72.309 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:18:16,828 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 91.504 -23770 10029 -33799 -33799 -0.00041907 -0.00040002 -0.00085719 1.4078e+05 2024-05-07 22:18:33,922 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.146749 Performance: 72.311 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:18:44,613 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 90.822 -23894 9954.3 -33848 -33848 -0.00076195 -0.00047622 -0.00055241 1.4104e+05 2024-05-07 22:18:58,858 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.155060 Performance: 72.306 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-07 22:19:04,596 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 88.273 -24156 9674.8 -33831 -33831 -0.00022858 -0.00068575 -0.0004286 1.4131e+05 2024-05-07 22:19:20,589 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.163103 Performance: 72.316 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:19:33,427 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 90.551 -23676 9924.5 -33601 -33601 -0.00041907 -0.00020001 -0.00076195 1.4151e+05 2024-05-07 22:19:48,097 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.155177 Performance: 72.298 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-07 22:19:56,065 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 88.707 -24204 9722.4 -33927 -33927 -0.00049527 -0.00083814 -0.00032383 1.4167e+05 2024-05-07 22:20:10,783 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.148857 Performance: 72.304 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-07 22:20:17,149 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 90.024 -23888 9866.7 -33755 -33755 -0.00024763 -0.00060956 -0.00071433 1.4194e+05 2024-05-07 22:20:32,406 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.132975 Performance: 72.316 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:20:40,867 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 91.506 -23781 10029 -33810 -33810 -0.00037145 -0.00072385 -0.00040955 1.4215e+05 2024-05-07 22:20:56,493 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.145744 Performance: 72.315 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:21:04,706 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 89.555 -23981 9815.4 -33796 -33796 -0.00051431 -0.0007429 -0.00022858 1.4241e+05 2024-05-07 22:21:19,445 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.144518 Performance: 72.319 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:21:26,368 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 91.711 -23639 10052 -33690 -33690 -0.00049527 -0.00037145 -0.00055241 1.4265e+05 2024-05-07 22:21:42,004 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.153225 Performance: 72.326 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:21:48,847 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 90.263 -23936 9893 -33829 -33829 -0.00043812 -9.5243e-05 -0.00075242 1.429e+05 2024-05-07 22:22:04,284 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.138889 Performance: 72.334 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:22:12,706 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 90.272 -23874 9893.9 -33768 -33768 -0.00051431 -0.0006667 -0.00014287 1.4315e+05 2024-05-07 22:22:27,801 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.128919 Performance: 72.336 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:22:36,451 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 88.329 -24071 9681 -33752 -33752 -0.00067623 -0.000781 -0.00028573 1.4336e+05 2024-05-07 22:22:51,784 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.148959 Performance: 72.335 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:23:03,527 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 89.851 -23992 9847.7 -33840 -33840 -0.00085719 -0.00011429 -0.00034526 1.4363e+05 2024-05-07 22:23:17,897 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.136164 Performance: 72.324 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 22:23:25,944 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 90.503 -24001 9919.3 -33920 -33920 -0.00034764 -0.000781 -0.00076195 1.4385e+05 2024-05-07 22:23:41,394 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.137741 Performance: 72.326 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:23:44,838 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 91.111 -23874 9985.9 -33860 -33860 -0.00041907 -0.00062861 -0.00062861 1.4405e+05 2024-05-07 22:24:02,648 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.132187 Performance: 72.339 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 22:24:08,536 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 89.325 -23831 9790.1 -33621 -33621 -0.00026668 -0.00053336 -0.00067623 1.4429e+05 2024-05-07 22:24:24,216 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.140701 Performance: 72.351 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 22:24:31,209 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 89.002 -23866 9754.8 -33621 -33621 -0.00026668 -0.00019049 -8.5719e-05 1.4455e+05 2024-05-07 22:24:46,934 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.166065 Performance: 72.356 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 22:24:52,770 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 90.127 -24050 9878 -33928 -33928 -0.00045717 -0.0007048 -0.00064766 1.4477e+05 2024-05-07 22:25:07,720 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.150081 Performance: 72.371 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 22:25:13,035 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 90.926 -23849 9965.7 -33815 -33815 -0.00045717 -0.00041907 -9.5243e-05 1.4499e+05 2024-05-07 22:25:28,840 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.155433 Performance: 72.385 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:25:34,922 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 90.586 -23655 9928.3 -33584 -33584 -0.00046669 -0.00034288 -0.00045717 1.4527e+05 2024-05-07 22:25:50,810 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.152058 Performance: 72.394 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:25:57,429 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 89.49 -24213 9808.2 -34022 -34022 -0.00057146 -0.000781 -0.00032383 1.4546e+05 2024-05-07 22:26:12,963 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.151947 Performance: 72.402 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:26:17,720 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 89.246 -23912 9781.5 -33694 -33694 -0.00045717 -0.00060956 -0.00019525 1.4574e+05 2024-05-07 22:26:34,988 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.148078 Performance: 72.411 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:26:41,892 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 88.479 -23962 9697.4 -33659 -33659 -0.0006667 -0.00014287 -0.00062861 1.4593e+05 2024-05-07 22:26:57,201 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.166353 Performance: 72.419 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 22:27:04,717 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 89.297 -24084 9787 -33871 -33871 -0.00032383 -0.00083814 -0.00049527 1.4617e+05 2024-05-07 22:27:20,035 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.154948 Performance: 72.424 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 22:27:25,365 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 91.59 -23708 10038 -33747 -33747 -0.00045717 -0.00041907 -0.00081909 1.4642e+05 2024-05-07 22:27:40,867 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.153652 Performance: 72.439 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 22:27:46,757 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 89.509 -23898 9810.3 -33708 -33708 -0.00051431 -0.00047622 -0.00047622 1.4667e+05 2024-05-07 22:28:01,287 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.156203 Performance: 72.455 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:28:07,183 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 88.5 -24104 9699.7 -33804 -33804 -0.00041907 -0.00060956 -0.00049527 1.4685e+05 2024-05-07 22:28:22,744 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.162866 Performance: 72.467 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:28:30,238 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 89.149 -24071 9770.9 -33842 -33842 -0.00047622 -0.00072385 -0.00036193 1.4715e+05 2024-05-07 22:28:45,293 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.158280 Performance: 72.473 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:28:50,788 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 89.741 -23919 9835.8 -33755 -33755 -0.00057146 -0.00046669 -0.00026668 1.4739e+05 2024-05-07 22:29:05,994 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.156203 Performance: 72.488 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:29:12,225 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 90.679 -23752 9938.5 -33690 -33690 -0.00033811 -0.00072385 -0.00050479 1.476e+05 2024-05-07 22:29:27,037 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.165522 Performance: 72.501 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:29:33,101 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 89.944 -24022 9857.9 -33879 -33879 -0.00048574 -0.00056194 -0.00061908 1.4783e+05 2024-05-07 22:29:48,753 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.164740 Performance: 72.512 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:29:55,282 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 90.002 -24069 9864.3 -33934 -33934 -0.00045717 -0.00071433 3.8097e-05 1.4805e+05 2024-05-07 22:30:10,559 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.155651 Performance: 72.521 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:30:25,231 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 90.176 -23977 9883.4 -33861 -33861 -0.00044764 -0.00013334 -0.00060956 1.4829e+05 2024-05-07 22:30:43,511 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.153965 Performance: 72.478 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:30:50,861 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 91.009 -23877 9974.7 -33851 -33851 -0.00053336 -0.00057146 -0.00026668 1.4853e+05 2024-05-07 22:31:06,155 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.152052 Performance: 72.483 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:31:13,028 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 89.024 -24020 9757.2 -33777 -33777 -0.00037145 -0.0005286 -0.00047622 1.4879e+05 2024-05-07 22:31:28,249 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.147538 Performance: 72.492 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:31:35,178 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 89.738 -23651 9835.4 -33487 -33487 -0.00067623 -0.00022858 -0.00057146 1.4899e+05 2024-05-07 22:31:51,202 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.154618 Performance: 72.496 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:31:59,454 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 88.486 -24360 9698.2 -34058 -34058 -0.00025716 -0.00068575 -0.00022858 1.4915e+05 2024-05-07 22:32:14,139 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.169253 Performance: 72.500 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:32:22,636 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 89.301 -24174 9787.5 -33961 -33961 -0.00038097 -0.00019049 -0.00036193 1.494e+05 2024-05-07 22:32:37,483 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.165677 Performance: 72.502 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:32:46,144 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 91.435 -23921 10021 -33942 -33942 -0.00047622 -0.00022858 -0.00033335 1.496e+05 2024-05-07 22:33:01,198 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.156886 Performance: 72.503 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:33:11,696 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 90.555 -23879 9925 -33804 -33804 -0.00069528 -0.00053336 -0.00024763 1.4988e+05 2024-05-07 22:33:25,022 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.137024 Performance: 72.503 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:33:31,112 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 89.19 -23834 9775.3 -33609 -33609 -0.00051431 -0.00057146 -0.0007048 1.5014e+05 2024-05-07 22:33:46,657 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.139022 Performance: 72.513 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:33:53,095 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 89.741 -23883 9835.8 -33719 -33719 -0.00051908 -0.00030478 -0.00028573 1.5034e+05 2024-05-07 22:34:08,594 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.152986 Performance: 72.522 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:34:16,149 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 90.957 -23697 9969 -33666 -33666 -0.00024763 -0.00060956 -0.00043812 1.5055e+05 2024-05-07 22:34:31,687 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.153897 Performance: 72.526 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:34:38,799 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 89.35 -23947 9792.9 -33740 -33740 -0.00028573 -7.6195e-05 -0.00051431 1.5079e+05 2024-05-07 22:34:54,777 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.159251 Performance: 72.529 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:35:04,020 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 90.114 -23745 9876.6 -33621 -33621 -0.00051431 -0.00077147 -0.00064766 1.51e+05 2024-05-07 22:35:19,417 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.153757 Performance: 72.525 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:35:26,806 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 90.778 -23858 9949.4 -33807 -33807 -0.00076195 -0.00027621 -0.00068575 1.5122e+05 2024-05-07 22:35:42,335 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.152241 Performance: 72.530 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:35:49,471 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 90.414 -23875 9909.5 -33785 -33785 -0.00047622 -9.5243e-05 -0.00080005 1.5146e+05 2024-05-07 22:36:04,354 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.139525 Performance: 72.538 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 22:36:10,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 90.537 -23841 9923 -33764 -33764 -0.00015239 -0.00085719 -0.00034288 1.5168e+05 2024-05-07 22:36:28,500 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.151045 Performance: 72.537 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 22:36:35,111 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 89.621 -23928 9822.6 -33751 -33751 -0.00038097 -0.00064766 -0.00057146 1.519e+05 2024-05-07 22:36:50,023 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.144019 Performance: 72.547 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 22:36:57,587 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 90.295 -23780 9896.4 -33677 -33677 -0.00036193 -0.00041907 -0.00011429 1.5213e+05 2024-05-07 22:37:12,658 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.146729 Performance: 72.553 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 22:37:32,302 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 90.41 -23580 9909.1 -33489 -33489 -0.00041907 -0.00053336 -0.00036193 1.5246e+05 2024-05-07 22:37:49,099 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.145233 Performance: 72.494 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:37:58,314 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 90.004 -23867 9864.6 -33731 -33731 -0.00038097 -0.0001762 -0.00069528 1.5263e+05 2024-05-07 22:38:13,557 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.153885 Performance: 72.491 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:38:22,811 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 90.02 -23756 9866.3 -33622 -33622 -0.00024287 -0.0003524 -0.0003905 1.5288e+05 2024-05-07 22:38:37,733 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.156163 Performance: 72.490 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:38:48,025 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 89.912 -23759 9854.4 -33613 -33613 -0.00034288 -0.0007429 -0.00022858 1.531e+05 2024-05-07 22:39:04,070 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.165136 Performance: 72.478 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:39:12,086 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 89.646 -23971 9825.3 -33797 -33797 -0.00060956 -0.00022858 -0.00038097 1.5325e+05 2024-05-07 22:39:27,502 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.159266 Performance: 72.480 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:39:36,229 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 90.192 -23952 9885.1 -33837 -33837 -0.00022858 -0.00028573 -0.0003524 1.5351e+05 2024-05-07 22:39:51,590 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.163566 Performance: 72.479 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:39:59,049 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 89.838 -24047 9846.4 -33893 -33893 -0.00030478 -0.00064766 -0.00028097 1.5376e+05 2024-05-07 22:40:14,559 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.159504 Performance: 72.483 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:40:21,637 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 90.036 -23979 9868.1 -33847 -33847 -0.00027144 -0.00092386 -0.00038097 1.5398e+05 2024-05-07 22:40:36,672 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.151834 Performance: 72.491 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:40:47,359 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 91.143 -23896 9989.4 -33885 -33885 -0.00030478 -0.00019049 -0.00012382 1.5422e+05 2024-05-07 22:41:02,254 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.162823 Performance: 72.483 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:41:09,117 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 90.169 -23974 9882.7 -33857 -33857 -6.1908e-05 -0.00036193 -0.00083814 1.5445e+05 2024-05-07 22:41:24,161 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.137731 Performance: 72.492 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:41:31,253 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 90.302 -23749 9897.2 -33646 -33646 -0.00038097 -0.00018096 -0.0007429 1.5469e+05 2024-05-07 22:41:47,370 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.156420 Performance: 72.495 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:41:53,394 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 88.74 -24017 9726.1 -33743 -33743 -0.0001762 -0.00087624 3.8097e-05 1.5488e+05 2024-05-07 22:42:08,176 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.156550 Performance: 72.508 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:42:23,453 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 89.699 -24019 9831.1 -33851 -33851 -0.0003524 -0.00052384 -0.00068575 1.5515e+05 2024-05-07 22:42:39,300 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.169587 Performance: 72.475 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 22:42:45,537 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 90.88 -23839 9960.6 -33799 -33799 -0.00054289 -0.00097148 -0.00057146 1.5537e+05 2024-05-07 22:43:01,186 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.166811 Performance: 72.484 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:43:08,048 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 91.31 -23782 10008 -33790 -33790 -0.00054289 -0.00055241 -0.00034288 1.5562e+05 2024-05-07 22:43:23,600 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.162836 Performance: 72.491 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:43:30,282 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 89.664 -24018 9827.3 -33845 -33845 -0.00064766 -0.00064766 -0.00068575 1.5582e+05 2024-05-07 22:43:46,238 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.163716 Performance: 72.496 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:43:52,421 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 89.81 -24005 9843.3 -33848 -33848 -0.00040002 -0.00068575 -0.0001381 1.5607e+05 2024-05-07 22:44:08,488 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.160122 Performance: 72.503 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:44:17,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 90.096 -23967 9874.6 -33841 -33841 -0.00064766 -0.00056194 -0.0003905 1.5629e+05 2024-05-07 22:44:33,022 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.150199 Performance: 72.500 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:44:44,011 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 91.231 -23925 9999.1 -33924 -33924 -0.00045717 -0.00055241 -0.00012382 1.5651e+05 2024-05-07 22:45:00,211 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.155265 Performance: 72.485 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:45:06,516 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 90.927 -23954 9965.7 -33920 -33920 -0.00053336 -0.00062861 -0.00040002 1.5674e+05 2024-05-07 22:45:21,423 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.142576 Performance: 72.497 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:45:27,446 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 89.676 -24088 9828.7 -33917 -33917 -0.00064766 -0.00055241 -0.00038097 1.5695e+05 2024-05-07 22:45:43,511 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.155087 Performance: 72.505 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:45:49,303 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 89.864 -24082 9849.3 -33931 -33931 -0.00040002 -0.0007429 -0.00075242 1.5719e+05 2024-05-07 22:46:05,096 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.143969 Performance: 72.515 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 22:46:11,211 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 89.851 -23930 9847.8 -33778 -33778 -0.00029049 -0.00069528 -0.00037145 1.5742e+05 2024-05-07 22:46:26,656 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.135611 Performance: 72.525 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:46:33,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 87.938 -24316 9638.2 -33955 -33955 -0.00060003 -0.00049527 -0.00020001 1.5765e+05 2024-05-07 22:46:49,694 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.149425 Performance: 72.528 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:46:58,579 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 89.984 -24170 9862.3 -34032 -34032 0.0003143 -0.00030478 -0.00040002 1.5787e+05 2024-05-07 22:47:13,946 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.164300 Performance: 72.527 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:47:24,259 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 90.431 -23780 9911.4 -33691 -33691 -0.00022858 -0.00072385 -0.00081909 1.5817e+05 2024-05-07 22:47:39,733 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.172930 Performance: 72.518 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:47:47,982 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 90.626 -23634 9932.7 -33567 -33567 -0.00045717 -0.00019049 -0.000781 1.5845e+05 2024-05-07 22:48:03,322 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.162119 Performance: 72.519 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 22:48:18,603 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 89.668 -23839 9827.7 -33666 -33666 -0.00035716 -0.00050479 -7.6195e-05 1.586e+05 2024-05-07 22:48:33,796 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.165161 Performance: 72.489 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 22:48:51,973 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 90.059 -23889 9870.6 -33759 -33759 -0.00057146 -0.00022858 -0.00068575 1.588e+05 2024-05-07 22:49:09,161 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.150993 Performance: 72.438 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 22:49:13,746 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 89.353 -24027 9793.2 -33821 -33821 -0.00032383 -0.00055241 -0.00053336 1.5905e+05 2024-05-07 22:49:32,008 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.158108 Performance: 72.443 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 22:49:38,130 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 90.331 -23737 9900.4 -33637 -33637 -0.00046669 -0.00053336 -0.00056194 1.593e+05 2024-05-07 22:49:54,251 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.158621 Performance: 72.450 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:50:01,792 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 89.402 -24047 9798.6 -33845 -33845 -0.00080005 -0.0006667 -0.00026668 1.5954e+05 2024-05-07 22:50:18,245 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.167917 Performance: 72.449 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:50:23,329 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 89.652 -24071 9826 -33897 -33897 -0.00060956 -0.00024763 -0.00045717 1.5978e+05 2024-05-07 22:50:40,027 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.151185 Performance: 72.458 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:50:49,317 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 90 -23930 9864.1 -33794 -33794 -0.00034288 -0.00018096 -0.00064766 1.6004e+05 2024-05-07 22:51:06,373 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.146301 Performance: 72.447 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:51:12,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 89.7 -23902 9831.3 -33733 -33733 -0.0003524 -0.00068575 -0.00072385 1.6028e+05 2024-05-07 22:51:28,466 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.151722 Performance: 72.455 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:51:37,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 90.762 -23802 9947.6 -33750 -33750 -0.00034288 -0.00073337 -0.00076195 1.6054e+05 2024-05-07 22:51:51,350 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.127530 Performance: 72.459 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 22:52:13,503 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 91.417 -23699 10019 -33719 -33719 -0.00057146 -0.00076195 -0.00026668 1.6075e+05 2024-05-07 22:52:27,530 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.129245 Performance: 72.405 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:52:37,936 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 88.879 -23900 9741.3 -33641 -33641 -0.00057146 -0.00011429 -0.00017144 1.6098e+05 2024-05-07 22:52:53,259 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.137699 Performance: 72.397 ns/day 0.332 hours/ns 4.190 steps/s 2024-05-07 22:53:00,555 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 89.726 -24014 9834 -33848 -33848 3.8097e-05 -0.00015239 -0.00049527 1.6122e+05 2024-05-07 22:53:16,279 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.142458 Performance: 72.401 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:53:25,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 89.96 -23611 9859.8 -33471 -33471 -0.00053336 -0.00018096 -0.00038097 1.6151e+05 2024-05-07 22:53:40,268 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.146311 Performance: 72.400 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:53:45,649 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 90.043 -23760 9868.8 -33629 -33629 -0.00033335 -0.00064766 -0.00081909 1.6172e+05 2024-05-07 22:54:01,971 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.150710 Performance: 72.409 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:54:13,592 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 90.38 -23665 9905.8 -33571 -33571 -0.00086672 -0.00032859 -0.00072385 1.6196e+05 2024-05-07 22:54:31,756 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.137782 Performance: 72.384 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:54:36,589 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 90.516 -23756 9920.7 -33677 -33677 -0.00051431 -0.00043812 -0.00022858 1.6215e+05 2024-05-07 22:54:50,465 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.146139 Performance: 72.406 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:54:56,644 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 89.561 -23705 9816 -33521 -33521 -0.00059051 -0.0007048 -8.5719e-05 1.6241e+05 2024-05-07 22:55:12,349 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.137992 Performance: 72.415 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 22:55:30,076 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 90.049 -23845 9869.5 -33714 -33714 -0.00051431 -0.00028573 -0.00011429 1.626e+05 2024-05-07 22:55:45,561 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.155668 Performance: 72.374 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 22:55:54,119 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 88.745 -23880 9726.6 -33607 -33607 -0.0007048 -0.0006667 -0.00028573 1.6284e+05 2024-05-07 22:56:09,272 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.148274 Performance: 72.375 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 22:56:18,630 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 90.243 -23828 9890.8 -33719 -33719 -0.00041907 -0.00059051 -0.00072385 1.6302e+05 2024-05-07 22:56:34,424 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.149991 Performance: 72.369 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 22:56:40,989 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 91.26 -23755 10002 -33757 -33757 -0.00047622 -0.00059051 -0.00053336 1.6328e+05 2024-05-07 22:56:56,416 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.161725 Performance: 72.378 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:57:03,180 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 90.346 -24109 9902 -34011 -34011 -0.00057146 -0.00041907 -0.00033335 1.6353e+05 2024-05-07 22:57:18,262 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.152435 Performance: 72.386 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:57:26,822 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 92.151 -23721 10100 -33821 -33821 -0.00051908 -0.00077623 -0.00089529 1.6383e+05 2024-05-07 22:57:41,963 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.169357 Performance: 72.387 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 22:57:48,860 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 88.923 -24064 9746.1 -33810 -33810 -0.00020001 -0.00013334 -0.00011429 1.6403e+05 2024-05-07 22:58:04,053 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.159131 Performance: 72.395 ns/day 0.332 hours/ns 4.190 steps/s 2024-05-07 22:58:10,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 89.742 -24073 9835.8 -33909 -33909 -0.00032383 -0.00026668 -0.00053336 1.6424e+05 2024-05-07 22:58:26,124 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.155090 Performance: 72.402 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:58:34,254 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 90.04 -23863 9868.5 -33731 -33731 -0.00049527 -0.00075242 -0.00064766 1.6448e+05 2024-05-07 22:58:49,603 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.152764 Performance: 72.404 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 22:58:56,020 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 90.96 -24011 9969.3 -33980 -33980 -0.0003524 -0.00059051 -0.00083814 1.6472e+05 2024-05-07 22:59:10,867 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.136052 Performance: 72.415 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 22:59:16,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 92.3 -23540 10116 -33657 -33657 -0.00041907 -0.00053336 -0.00038097 1.6497e+05 2024-05-07 22:59:32,971 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.138714 Performance: 72.423 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 22:59:43,311 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 90.631 -23702 9933.3 -33636 -33636 -0.00059051 -0.00030478 -0.00060956 1.6521e+05 2024-05-07 22:59:58,911 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.149168 Performance: 72.414 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:00:04,397 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 89.814 -23711 9843.7 -33555 -33555 -0.00036193 -0.00019049 -0.00022858 1.6545e+05 2024-05-07 23:00:19,969 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.143070 Performance: 72.426 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:00:25,911 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 90.69 -23665 9939.7 -33605 -33605 -0.00026668 -0.00040955 -0.00030478 1.6565e+05 2024-05-07 23:00:42,018 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.154852 Performance: 72.433 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:00:47,533 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 89.531 -23910 9812.7 -33723 -33723 -0.00041907 -0.00053336 -0.000781 1.6586e+05 2024-05-07 23:01:03,173 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.168312 Performance: 72.445 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:01:07,662 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 89.231 -23892 9779.8 -33671 -33671 -0.00057146 -0.00038097 -0.00014287 1.6611e+05 2024-05-07 23:01:23,543 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.155990 Performance: 72.460 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:01:29,567 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 89.263 -23847 9783.4 -33630 -33630 -0.00049527 -0.00011429 -0.00085719 1.6636e+05 2024-05-07 23:01:45,018 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.161049 Performance: 72.470 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 23:01:50,459 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 89.748 -24115 9836.5 -33951 -33951 0.00029525 -0.00035716 -0.00055241 1.6655e+05 2024-05-07 23:02:05,995 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.160487 Performance: 72.482 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 23:02:14,616 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 89.628 -23892 9823.4 -33715 -33715 -0.00060956 -0.00060956 -0.00026668 1.668e+05 2024-05-07 23:02:31,522 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.147098 Performance: 72.475 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 23:02:38,630 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 89.678 -24035 9828.8 -33864 -33864 -0.0003524 -0.00057146 -0.00080005 1.6698e+05 2024-05-07 23:02:54,300 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.154109 Performance: 72.479 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 23:03:01,984 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 89.924 -23989 9855.8 -33845 -33845 -0.00035716 -3.8097e-05 -0.00022858 1.6721e+05 2024-05-07 23:03:17,751 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.154417 Performance: 72.481 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 23:03:23,282 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 90.147 -23688 9880.2 -33568 -33568 -0.00041907 -0.00043812 -0.00055241 1.6752e+05 2024-05-07 23:03:38,484 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.156960 Performance: 72.494 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 23:03:44,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 89.717 -24124 9833.1 -33957 -33957 -0.00053336 -8.5719e-05 -0.00037145 1.6772e+05 2024-05-07 23:03:59,348 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.163151 Performance: 72.507 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 23:04:05,334 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 91.513 -23534 10030 -33564 -33564 0 -0.00022858 -0.00037145 1.6798e+05 2024-05-07 23:04:19,808 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.157965 Performance: 72.521 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:04:24,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 91.229 -23719 9998.8 -33718 -33718 -0.00036193 -0.00013334 -0.00080005 1.6819e+05 2024-05-07 23:04:41,506 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.153263 Performance: 72.530 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:04:48,539 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 89.635 -23773 9824.1 -33597 -33597 -0.00055241 -0.00049527 -0.00060956 1.6843e+05 2024-05-07 23:05:03,631 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.155610 Performance: 72.537 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 23:05:10,748 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 90.214 -23870 9887.5 -33757 -33757 -0.00024763 -0.0006667 -0.00026668 1.6863e+05 2024-05-07 23:05:25,478 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.146808 Performance: 72.545 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 23:05:31,844 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 91.682 -23784 10048 -33832 -33832 -0.00053336 -0.00029525 -0.00020954 1.6889e+05 2024-05-07 23:05:47,244 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.146441 Performance: 72.554 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:05:53,059 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 90.483 -23724 9917 -33641 -33641 -0.00041907 -0.00022858 -0.00040002 1.6914e+05 2024-05-07 23:06:08,866 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.149347 Performance: 72.563 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:06:14,989 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 90.452 -23844 9913.7 -33757 -33757 -0.00053336 -0.00045717 -0.00040002 1.6938e+05 2024-05-07 23:06:29,036 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.133718 Performance: 72.578 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-07 23:06:42,108 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 89.89 -23894 9852 -33746 -33746 -0.00060956 -0.00030954 -0.00085719 1.6963e+05 2024-05-07 23:06:57,906 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.155261 Performance: 72.557 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:07:07,026 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 90.972 -24012 9970.6 -33982 -33982 -0.00038097 -0.00060956 -0.00019049 1.6984e+05 2024-05-07 23:07:22,136 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.141662 Performance: 72.555 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:07:33,426 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 88.88 -24002 9741.3 -33743 -33743 -0.00060956 -0.00017144 -8.5719e-05 1.701e+05 2024-05-07 23:07:48,579 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.145565 Performance: 72.544 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 23:07:54,563 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 91.117 -23603 9986.6 -33589 -33589 -0.00057146 -0.00090005 -0.00054289 1.7039e+05 2024-05-07 23:08:10,657 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.139455 Performance: 72.552 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:08:18,816 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 89.322 -23960 9789.8 -33750 -33750 -0.00030478 -0.00047622 -0.00038097 1.7059e+05 2024-05-07 23:08:33,383 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.138188 Performance: 72.556 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:08:38,725 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 90.171 -23866 9882.9 -33749 -33749 -0.00036193 -0.00083814 -0.00056194 1.7082e+05 2024-05-07 23:08:56,133 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.140738 Performance: 72.561 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:09:08,040 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 90.319 -23802 9899.1 -33701 -33701 -0.00033335 -0.00057146 -0.00028573 1.7104e+05 2024-05-07 23:09:23,914 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.144926 Performance: 72.544 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 23:09:28,435 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 89.819 -23846 9844.2 -33690 -33690 -0.00045717 -0.00064766 -0.00036193 1.713e+05 2024-05-07 23:09:45,357 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.152257 Performance: 72.554 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:09:52,077 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 88.858 -24062 9738.9 -33801 -33801 -0.00034288 -0.0006667 -0.00019049 1.7152e+05 2024-05-07 23:10:06,246 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.157312 Performance: 72.566 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:10:17,179 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 90.081 -23850 9873 -33723 -33723 -0.00026668 -0.0001381 -0.00057146 1.7178e+05 2024-05-07 23:10:33,817 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.142076 Performance: 72.551 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 23:10:46,685 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 89.846 -23998 9847.2 -33845 -33845 -0.00044764 -0.0004286 -0.00056194 1.7203e+05 2024-05-07 23:11:02,468 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.150066 Performance: 72.531 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:11:13,330 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 89.105 -23930 9766 -33696 -33696 -0.00060956 -0.00087624 -0.00036193 1.7225e+05 2024-05-07 23:11:28,221 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.161487 Performance: 72.523 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:11:36,532 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 91.312 -23800 10008 -33808 -33808 -0.00053336 -0.00034288 -7.6195e-05 1.7249e+05 2024-05-07 23:11:52,110 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.171834 Performance: 72.523 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:11:58,400 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 90.045 -24187 9869 -34056 -34056 -0.00056194 -0.00050479 -0.00079052 1.7272e+05 2024-05-07 23:12:12,937 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.151761 Performance: 72.535 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 23:12:23,104 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 88.822 -24144 9734.9 -33879 -33879 0.00020954 -0.00043812 -0.00060956 1.73e+05 2024-05-07 23:12:37,475 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.158827 Performance: 72.532 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:12:47,295 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 90.838 -23994 9955.9 -33950 -33950 -0.00045717 -0.00036193 -0.00067147 1.7324e+05 2024-05-07 23:13:02,895 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.155180 Performance: 72.525 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-07 23:13:16,959 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 89.994 -23987 9863.4 -33850 -33850 -0.00026668 -0.00076195 -0.0001762 1.7351e+05 2024-05-07 23:13:31,684 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.144171 Performance: 72.505 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 23:13:39,874 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 89.119 -23938 9767.6 -33706 -33706 -0.00027621 -0.00079052 -0.00072385 1.7377e+05 2024-05-07 23:13:58,587 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.146032 Performance: 72.493 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 23:14:17,460 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 89.152 -24165 9771.2 -33936 -33936 -0.00053336 -0.00020954 -0.00049527 1.74e+05 2024-05-07 23:14:33,133 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.138509 Performance: 72.449 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:14:39,261 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 89.86 -23912 9848.8 -33761 -33761 -0.00034288 -0.00059051 -0.00033811 1.7426e+05 2024-05-07 23:14:55,024 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.144017 Performance: 72.457 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:15:11,430 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 89.737 -23850 9835.3 -33685 -33685 -0.00030478 -0.00085719 -0.00024763 1.7452e+05 2024-05-07 23:15:25,669 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.141997 Performance: 72.430 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:15:31,283 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 90.004 -23735 9864.5 -33600 -33600 -0.00011429 -0.00049527 -0.00011429 1.7477e+05 2024-05-07 23:15:47,444 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.139066 Performance: 72.438 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:15:53,042 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 91.084 -23547 9982.9 -33530 -33530 -0.00024763 -0.00026668 -0.0007048 1.7501e+05 2024-05-07 23:16:07,458 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.152429 Performance: 72.454 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:16:19,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 89.639 -23660 9824.6 -33484 -33484 -0.00038097 -0.00010477 -0.0004286 1.7528e+05 2024-05-07 23:16:34,079 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.158138 Performance: 72.442 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:16:40,245 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 90.219 -23967 9888.2 -33855 -33855 -0.00024763 -0.00081909 -7.6195e-05 1.7546e+05 2024-05-07 23:16:55,163 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.154629 Performance: 72.454 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:17:02,203 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 90.38 -23620 9905.7 -33526 -33526 -0.00022382 -0.00080005 -0.000781 1.7567e+05 2024-05-07 23:17:17,910 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.145917 Performance: 72.458 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:17:25,013 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 90.428 -23639 9911 -33550 -33550 -0.00027621 -0.00073337 -5.7146e-05 1.7594e+05 2024-05-07 23:17:40,537 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.157403 Performance: 72.463 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:17:51,998 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 90.023 -23917 9866.6 -33783 -33783 -0.00030478 -0.00045717 -0.00026668 1.7618e+05 2024-05-07 23:18:07,251 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.156897 Performance: 72.451 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:18:14,879 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 89.659 -23620 9826.8 -33447 -33447 -0.00015239 -0.00053336 -0.00039526 1.7642e+05 2024-05-07 23:18:30,855 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.157542 Performance: 72.452 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:18:40,058 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 89.168 -23656 9772.9 -33429 -33429 -0.00024763 -0.00015239 -0.00040955 1.7668e+05 2024-05-07 23:18:55,758 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.164668 Performance: 72.448 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:19:01,510 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 90.464 -23584 9915 -33499 -33499 -0.00038097 -0.00057146 -0.00037145 1.7689e+05 2024-05-07 23:19:17,698 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.159842 Performance: 72.456 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:19:23,687 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 90.959 -23728 9969.2 -33697 -33697 -0.00034288 -0.0003143 -0.00032383 1.7711e+05 2024-05-07 23:19:39,485 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.143703 Performance: 72.464 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 23:19:45,847 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 89.833 -23920 9845.9 -33766 -33766 0.00015239 -0.00034288 -0.00068575 1.7734e+05 2024-05-07 23:20:01,097 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.144995 Performance: 72.473 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 23:20:14,845 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 90.183 -23754 9884.1 -33638 -33638 -0.00064766 -0.00083814 -0.00040002 1.7757e+05 2024-05-07 23:20:30,315 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.151497 Performance: 72.451 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:20:38,011 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 90.353 -23832 9902.8 -33735 -33735 -0.00057146 -0.00019049 -0.00050003 1.7778e+05 2024-05-07 23:20:55,776 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.179269 Performance: 72.445 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:21:04,124 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 90.296 -23848 9896.6 -33745 -33745 -0.00032383 -0.00045717 -0.00055241 1.7801e+05 2024-05-07 23:21:19,460 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.158869 Performance: 72.446 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:21:27,074 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 91.405 -23572 10018 -33590 -33590 -0.00076195 -0.00083814 -0.00020001 1.7827e+05 2024-05-07 23:21:42,163 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.157656 Performance: 72.450 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:21:50,791 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 90.198 -23869 9885.8 -33755 -33755 -0.00040955 -0.00047622 -0.00017144 1.7849e+05 2024-05-07 23:22:05,959 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.154832 Performance: 72.451 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 23:22:20,603 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 89.736 -24080 9835.2 -33915 -33915 -0.00025716 -0.00080005 -0.00059051 1.787e+05 2024-05-07 23:22:35,643 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.153058 Performance: 72.427 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:22:42,705 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 91.052 -23792 9979.4 -33772 -33772 -0.00043812 -0.00045717 -0.0007048 1.7892e+05 2024-05-07 23:22:57,854 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.153234 Performance: 72.434 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:23:07,568 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 90.072 -23678 9872 -33550 -33550 -0.00034288 -0.0006667 -0.00064766 1.7916e+05 2024-05-07 23:23:21,323 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.131959 Performance: 72.435 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 23:23:29,586 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 89.23 -23843 9779.7 -33623 -33623 -0.00030478 -0.0007429 -0.00060956 1.7943e+05 2024-05-07 23:23:52,324 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.144390 Performance: 72.407 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 23:23:59,820 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 90.102 -23947 9875.3 -33822 -33822 -0.00020001 -0.00045717 -0.00041907 1.7963e+05 2024-05-07 23:24:14,818 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.149886 Performance: 72.413 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:24:22,689 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 89.422 -23807 9800.7 -33608 -33608 -0.00040002 -0.00027621 -0.00022858 1.799e+05 2024-05-07 23:24:36,853 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.136686 Performance: 72.420 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:24:43,306 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 89.821 -23854 9844.4 -33698 -33698 -9.5243e-05 -0.00080005 -0.00076195 1.8011e+05 2024-05-07 23:24:59,694 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.132256 Performance: 72.424 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:25:11,250 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 91.792 -23713 10060 -33774 -33774 -0.00043812 -0.00051431 -0.00025716 1.8034e+05 2024-05-07 23:25:26,356 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.152548 Performance: 72.413 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:25:33,941 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 89.596 -23965 9819.8 -33785 -33785 -0.00051431 -0.00059051 -0.00019049 1.8051e+05 2024-05-07 23:25:49,227 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.159178 Performance: 72.417 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:26:00,542 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 91.245 -23697 10001 -33697 -33697 -0.00034288 -0.00051431 -0.00076195 1.8077e+05 2024-05-07 23:26:15,580 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.144585 Performance: 72.407 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 23:26:23,572 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 91.054 -23784 9979.6 -33764 -33764 -0.00040002 -0.00051431 -0.0004286 1.8099e+05 2024-05-07 23:26:38,433 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.140526 Performance: 72.411 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 23:26:47,920 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 89.828 -24026 9845.2 -33872 -33872 -0.0002143 -0.0006667 -0.00076195 1.812e+05 2024-05-07 23:27:02,534 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.129172 Performance: 72.410 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 23:27:11,093 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 88.039 -24228 9649.1 -33877 -33877 -0.00023097 -0.00051431 -0.00080005 1.8141e+05 2024-05-07 23:27:26,652 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.155557 Performance: 72.409 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-07 23:27:33,303 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 90.456 -23865 9914.1 -33779 -33779 -0.00051431 -0.00057146 -7.6195e-05 1.8167e+05 2024-05-07 23:27:49,402 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.160133 Performance: 72.413 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:27:55,450 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 89.631 -24083 9823.6 -33906 -33906 -0.00041907 -0.00059051 -0.00052384 1.8192e+05 2024-05-07 23:28:10,797 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.151754 Performance: 72.423 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:28:19,694 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 90.537 -23992 9923 -33915 -33915 -0.00055241 -0.00040478 -0.00013334 1.8218e+05 2024-05-07 23:28:34,785 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.156174 Performance: 72.423 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:28:42,538 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 90.395 -24077 9907.4 -33984 -33984 -0.00043812 -0.00048574 -0.00067623 1.8244e+05 2024-05-07 23:28:57,747 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.148750 Performance: 72.426 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:29:07,457 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 92.644 -23907 10154 -34060 -34060 -0.00053336 -0.00041907 -0.00084767 1.8268e+05 2024-05-07 23:29:22,313 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.150349 Performance: 72.423 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 23:29:42,302 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 90.041 -23827 9868.6 -33696 -33696 -0.00053336 -0.00068575 -0.00022858 1.8293e+05 2024-05-07 23:29:55,761 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.161630 Performance: 72.386 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 23:30:05,822 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 90.652 -24007 9935.6 -33943 -33943 -7.6195e-05 -0.00045717 -0.00068575 1.8313e+05 2024-05-07 23:30:24,637 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.157445 Performance: 72.367 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 23:30:31,763 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 89.153 -23916 9771.3 -33687 -33687 -0.00026668 -0.00064766 -0.00071433 1.8336e+05 2024-05-07 23:30:47,155 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.151945 Performance: 72.372 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 23:30:55,101 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 90.34 -23894 9901.4 -33796 -33796 -0.00046669 -0.00057146 -0.00058099 1.8358e+05 2024-05-07 23:31:11,116 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.159948 Performance: 72.372 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 23:31:19,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 91.402 -23620 10018 -33638 -33638 1.9049e-05 -0.00019049 -0.00073337 1.8385e+05 2024-05-07 23:31:34,932 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.158197 Performance: 72.372 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 23:32:04,723 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 90.693 -23989 9940.1 -33929 -33929 -0.00011429 -0.0006667 -0.00022858 1.8404e+05 2024-05-07 23:32:20,316 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.133318 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 23:32:38,333 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 89.97 -23880 9860.8 -33741 -33741 -0.00017144 -0.00049527 -0.00036193 1.843e+05 2024-05-07 23:32:56,076 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.154887 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:33:06,221 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 89.906 -24104 9853.8 -33958 -33958 -0.00037145 -0.00047622 -0.00057146 1.8451e+05 2024-05-07 23:33:20,266 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.138769 Performance: 72.244 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:33:27,289 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 88.376 -24122 9686.1 -33808 -33808 -0.00038097 -0.00083814 -0.0006667 1.8476e+05 2024-05-07 23:33:42,520 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.145669 Performance: 72.250 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:33:49,648 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 89.767 -24046 9838.6 -33885 -33885 -0.00045717 -0.00049527 -0.00087624 1.8498e+05 2024-05-07 23:34:03,990 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.152467 Performance: 72.259 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 23:34:15,006 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 89.713 -23857 9832.6 -33690 -33690 -0.0003905 -0.00086672 -0.00060956 1.8525e+05 2024-05-07 23:34:30,178 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.154990 Performance: 72.251 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:34:38,084 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 90.695 -23840 9940.2 -33780 -33780 -0.00022858 -0.00068575 -0.00026668 1.8547e+05 2024-05-07 23:34:53,502 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.153618 Performance: 72.253 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:35:01,800 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 90.882 -23724 9960.8 -33685 -33685 -0.00033335 -0.00038097 -0.00083814 1.8572e+05 2024-05-07 23:35:17,284 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.146500 Performance: 72.253 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:35:27,393 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 90.565 -23982 9926 -33908 -33908 -0.00026668 -0.00099529 -0.0006667 1.8595e+05 2024-05-07 23:35:43,009 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.157890 Performance: 72.246 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:35:51,634 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 88.431 -23988 9692.1 -33680 -33680 -0.00026668 -0.0007048 -0.00060956 1.862e+05 2024-05-07 23:36:07,323 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.148757 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:36:16,659 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 90.185 -23784 9884.4 -33668 -33668 -0.00030478 -0.00017144 -0.00049527 1.8646e+05 2024-05-07 23:36:32,441 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.136060 Performance: 72.240 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 23:36:45,086 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 90.598 -23581 9929.7 -33511 -33511 -0.00022858 -0.0007048 -0.00030478 1.8673e+05 2024-05-07 23:37:01,374 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.140940 Performance: 72.222 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 23:37:09,580 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 90.021 -23541 9866.4 -33408 -33408 0.00034288 -0.00022858 -0.00064766 1.8694e+05 2024-05-07 23:37:25,227 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.142087 Performance: 72.222 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 23:37:33,491 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 90.446 -23725 9913 -33638 -33638 -0.00043812 -0.00046669 -0.00085719 1.8718e+05 2024-05-07 23:37:49,269 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.148057 Performance: 72.221 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-07 23:37:57,093 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 89.238 -23931 9780.6 -33711 -33711 -0.0007048 -0.00019049 -0.00022858 1.874e+05 2024-05-07 23:38:12,303 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.155351 Performance: 72.225 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 23:38:24,466 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 89.979 -23895 9861.8 -33757 -33757 -0.00022858 -0.00055241 -0.00022858 1.8761e+05 2024-05-07 23:38:47,119 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.149599 Performance: 72.184 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-07 23:38:58,599 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 90.662 -23676 9936.7 -33613 -33613 -0.00080005 -0.00034288 -0.00060956 1.8789e+05 2024-05-07 23:39:13,660 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.159997 Performance: 72.174 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-07 23:39:22,666 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 90.051 -24123 9869.7 -33992 -33992 -0.00053336 -0.00036193 -0.00029525 1.8806e+05 2024-05-07 23:39:38,080 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.165467 Performance: 72.173 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-07 23:39:46,654 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 90.438 -23915 9912.2 -33828 -33828 -0.00049527 -0.00060956 -0.00079052 1.8831e+05 2024-05-07 23:40:02,451 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.157225 Performance: 72.171 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-07 23:40:35,874 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 90.278 -23783 9894.6 -33677 -33677 -0.00053336 -0.00057146 -0.00059051 1.8859e+05 2024-05-07 23:40:51,364 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.169351 Performance: 72.078 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 23:40:57,657 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 89.502 -24020 9809.5 -33829 -33829 -0.00026668 -0.00015239 -0.0006667 1.8881e+05 2024-05-07 23:41:12,657 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.159143 Performance: 72.088 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:41:17,849 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 89.787 -23937 9840.8 -33778 -33778 -0.00071433 -0.00062861 -0.00047622 1.8906e+05 2024-05-07 23:41:36,000 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.157726 Performance: 72.090 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:41:46,582 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 90.273 -23822 9894 -33716 -33716 -0.00052384 -0.00052384 -0.00057146 1.8931e+05 2024-05-07 23:42:01,216 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.167771 Performance: 72.086 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:42:12,683 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 89.623 -23967 9822.8 -33790 -33790 -0.00038097 -0.00038097 -0.00043812 1.8957e+05 2024-05-07 23:42:27,032 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.164238 Performance: 72.079 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-07 23:42:33,800 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 90.516 -24155 9920.6 -34076 -34076 -0.00019049 -0.00059051 -0.00041907 1.8979e+05 2024-05-07 23:42:48,752 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.142233 Performance: 72.087 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:42:56,517 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 91.227 -23853 9998.6 -33852 -33852 -0.00041907 -0.00041907 -0.00011429 1.9004e+05 2024-05-07 23:43:11,622 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.164353 Performance: 72.091 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:43:22,736 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 90.254 -23771 9891.9 -33663 -33663 -0.00041907 -0.00040955 -0.00048574 1.9032e+05 2024-05-07 23:43:36,621 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.156586 Performance: 72.088 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:43:47,373 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 90.161 -23824 9881.8 -33706 -33706 -0.00043812 -0.00059051 -0.00072385 1.9053e+05 2024-05-07 23:44:01,423 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.160212 Performance: 72.084 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 23:44:19,879 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 91.196 -23891 9995.2 -33886 -33886 -0.00040002 -0.00026668 -0.00030478 1.9074e+05 2024-05-07 23:44:35,743 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.173912 Performance: 72.047 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 23:44:45,296 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 90.394 -23698 9907.3 -33606 -33606 -0.00057146 -0.00050479 -0.0007048 1.9096e+05 2024-05-07 23:45:01,377 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.145419 Performance: 72.040 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 23:45:07,224 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 89.831 -23795 9845.6 -33641 -33641 -0.00043812 -0.00038097 -0.00045717 1.9119e+05 2024-05-07 23:45:23,144 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.147711 Performance: 72.049 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 23:45:30,457 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 91.029 -23784 9976.9 -33761 -33761 -0.00040002 -0.00064766 -0.00072385 1.914e+05 2024-05-07 23:45:46,236 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.147469 Performance: 72.052 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:45:52,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 89.009 -23975 9755.5 -33730 -33730 -0.00024763 -0.00022858 -0.00046669 1.9163e+05 2024-05-07 23:46:10,540 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.161440 Performance: 72.051 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:46:16,535 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 91.08 -23708 9982.5 -33690 -33690 -0.00011429 -0.00062861 -0.00073337 1.9185e+05 2024-05-07 23:46:32,963 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.155193 Performance: 72.056 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:46:38,679 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 89.744 -23870 9836 -33706 -33706 -0.00064766 -0.00032383 -0.00082386 1.9207e+05 2024-05-07 23:46:56,272 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.161583 Performance: 72.059 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:47:05,836 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 89.45 -24238 9803.8 -34042 -34042 0.00014287 -0.00063813 -0.00011429 1.9224e+05 2024-05-07 23:47:21,042 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.160572 Performance: 72.056 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:47:29,127 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 90.281 -23780 9894.9 -33675 -33675 -0.00025716 -0.00045717 -0.00049527 1.9251e+05 2024-05-07 23:47:43,871 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.153987 Performance: 72.060 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:47:51,111 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 90.13 -23987 9878.4 -33866 -33866 -0.00057146 -0.00013334 -0.00036193 1.9269e+05 2024-05-07 23:48:07,962 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.149991 Performance: 72.060 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 23:48:19,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 90.379 -23921 9905.7 -33826 -33826 -0.00049527 -0.00049527 -0.00055241 1.9298e+05 2024-05-07 23:48:36,670 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.152529 Performance: 72.043 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-07 23:48:48,754 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 90.181 -23707 9884 -33591 -33591 -0.00038097 -0.00034288 -0.00047622 1.9324e+05 2024-05-07 23:49:05,510 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.151633 Performance: 72.025 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-07 23:49:17,603 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 91.135 -23813 9988.5 -33801 -33801 -0.00023811 -0.00030478 -0.00044764 1.9343e+05 2024-05-07 23:49:33,104 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.147673 Performance: 72.012 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-07 23:49:47,298 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 91.865 -23605 10069 -33673 -33673 -0.00026668 -0.0007429 -0.00036193 1.9367e+05 2024-05-07 23:50:02,599 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.153772 Performance: 71.992 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 23:50:09,306 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 90.738 -23662 9945 -33607 -33607 -0.00040955 -0.00053336 -0.00049527 1.9389e+05 2024-05-07 23:50:26,749 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.156445 Performance: 71.992 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 23:50:40,059 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 91.375 -23985 10015 -34000 -34000 -0.00053336 -0.00047622 -0.0007048 1.9408e+05 2024-05-07 23:50:55,133 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.154628 Performance: 71.976 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-07 23:51:03,963 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 91.145 -23816 9989.6 -33805 -33805 -0.00083814 -0.00060956 -0.00024763 1.9435e+05 2024-05-07 23:51:22,418 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.142816 Performance: 71.964 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-07 23:51:35,690 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 89.292 -23947 9786.5 -33733 -33733 -0.00064766 -3.8097e-05 -0.00019049 1.9463e+05 2024-05-07 23:51:50,992 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.139113 Performance: 71.948 ns/day 0.334 hours/ns 4.164 steps/s 2024-05-07 23:52:15,612 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 89.375 -23777 9795.6 -33572 -33572 -0.00041431 -0.00080005 -0.00075719 1.9488e+05 2024-05-07 23:52:30,737 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.145293 Performance: 71.892 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 23:52:41,661 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 88.975 -24154 9751.7 -33906 -33906 -0.00053336 -0.00068575 -0.00015239 1.9507e+05 2024-05-07 23:52:56,907 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.153948 Performance: 71.884 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 23:53:05,936 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 89.272 -24071 9784.3 -33856 -33856 -0.00051908 -0.000781 -0.00080005 1.9536e+05 2024-05-07 23:53:21,355 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.170654 Performance: 71.882 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 23:53:30,667 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 89.829 -23742 9845.3 -33587 -33587 -0.00045717 -0.0006667 -0.0003905 1.9559e+05 2024-05-07 23:53:45,981 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.158583 Performance: 71.880 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-07 23:53:56,875 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 88.803 -24167 9732.9 -33899 -33899 -0.00061908 -0.00015239 -0.00064766 1.9579e+05 2024-05-07 23:54:14,308 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.134865 Performance: 71.865 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 23:54:25,545 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 88.304 -24003 9678.2 -33681 -33681 -0.00029525 -0.00072385 -4.7622e-05 1.9602e+05 2024-05-07 23:54:41,521 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.153198 Performance: 71.854 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 23:54:52,038 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 89.43 -23932 9801.6 -33734 -33734 -0.00047622 -0.00060956 -0.00062861 1.9621e+05 2024-05-07 23:55:07,833 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.147535 Performance: 71.846 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 23:55:20,412 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 89.389 -23999 9797.1 -33796 -33796 -0.00065718 -0.00049527 -3.8097e-05 1.9642e+05 2024-05-07 23:55:36,057 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.138342 Performance: 71.831 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 23:55:47,151 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 89.966 -24008 9860.4 -33868 -33868 -0.00057146 -0.0004286 -0.00034288 1.9665e+05 2024-05-07 23:56:01,601 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.134257 Performance: 71.826 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-07 23:56:12,557 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 89.926 -23979 9856 -33835 -33835 -0.00020001 -0.00040955 -0.00022858 1.9689e+05 2024-05-07 23:56:27,931 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.153274 Performance: 71.818 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-07 23:56:40,613 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 90.296 -23933 9896.6 -33830 -33830 -0.00060956 -0.00076195 -0.00020954 1.9714e+05 2024-05-07 23:56:58,439 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.146322 Performance: 71.795 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 23:57:08,883 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 89.314 -23915 9788.9 -33704 -33704 -0.00085719 -0.00053336 -0.00053336 1.974e+05 2024-05-07 23:57:22,928 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.142324 Performance: 71.794 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-07 23:57:38,239 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 89.609 -23717 9821.2 -33538 -33538 -0.00045717 -0.00060956 -0.00059051 1.9764e+05 2024-05-07 23:57:53,559 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.143371 Performance: 71.771 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 23:58:06,796 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 90.882 -23772 9960.8 -33733 -33733 -0.00053336 -0.00057146 -0.00073576 1.9787e+05 2024-05-07 23:58:21,498 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.134700 Performance: 71.757 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 23:58:33,662 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 88.893 -23999 9742.8 -33742 -33742 -0.0003524 -0.00045717 -0.00026668 1.9812e+05 2024-05-07 23:58:49,037 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.148199 Performance: 71.745 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-07 23:59:01,525 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 88.961 -24008 9750.2 -33759 -33759 -0.00036193 -0.00053336 -0.00059051 1.9833e+05 2024-05-07 23:59:16,525 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.153096 Performance: 71.733 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-07 23:59:39,949 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 89.693 -24038 9830.5 -33868 -33868 -0.00037145 -0.00024763 -0.00061908 1.9855e+05 2024-05-07 23:59:55,543 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.147986 Performance: 71.681 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 00:00:04,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 91.192 -23968 9994.8 -33963 -33963 -0.00030478 -0.00060956 -0.00083814 1.9879e+05 2024-05-08 00:00:20,462 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.154171 Performance: 71.678 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 00:00:27,829 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 89.357 -23910 9793.6 -33704 -33704 -0.00047622 -0.00072385 -0.00076195 1.9907e+05 2024-05-08 00:00:47,406 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.144897 Performance: 71.668 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 00:00:57,086 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 90.025 -23642 9866.9 -33509 -33509 -0.00041907 -0.0003143 -0.00080005 1.9931e+05 2024-05-08 00:01:12,990 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.145758 Performance: 71.663 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 00:01:22,360 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 90.757 -23616 9947.1 -33563 -33563 -0.00026668 -0.00041907 -0.0003143 1.9953e+05 2024-05-08 00:01:37,622 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.144270 Performance: 71.661 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 00:01:46,377 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 91.084 -23811 9983 -33794 -33794 -0.00047622 -0.00055241 -0.00068575 1.9973e+05 2024-05-08 00:02:00,905 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.154033 Performance: 71.664 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 00:02:12,144 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 88.691 -23983 9720.7 -33704 -33704 -0.00037145 -0.00015239 -0.00011429 1.9999e+05 2024-05-08 00:02:27,529 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.158154 Performance: 71.656 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 00:02:39,032 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 90.681 -23979 9938.8 -33918 -33918 -0.00019049 -0.00011429 -0.00024763 2.0022e+05 2024-05-08 00:02:54,223 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.161628 Performance: 71.647 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 00:03:08,621 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 90 -23668 9864.1 -33532 -33532 -0.00064766 -0.0010096 -0.00093339 2.0049e+05 2024-05-08 00:03:24,663 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.143960 Performance: 71.625 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 00:03:33,951 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 90.61 -23905 9930.9 -33836 -33836 -0.00049527 -0.00023811 -0.00032383 2.0067e+05 2024-05-08 00:03:49,954 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.157991 Performance: 71.621 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 00:04:01,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 89.793 -23961 9841.4 -33802 -33802 -0.00051431 -1.9049e-05 -0.00038097 2.0091e+05 2024-05-08 00:04:16,830 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.129250 Performance: 71.611 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 00:04:32,798 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 89.688 -23929 9829.9 -33759 -33759 -0.00069528 -0.00076195 -0.00041907 2.0112e+05 2024-05-08 00:04:47,657 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.152675 Performance: 71.588 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 00:04:58,703 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 89.155 -23854 9771.6 -33626 -33626 -0.00062861 -0.00053336 -7.6195e-05 2.0135e+05 2024-05-08 00:05:13,375 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.157618 Performance: 71.583 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 00:05:24,924 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 89.487 -23979 9807.9 -33787 -33787 -0.00084767 -0.00077147 -0.00013334 2.0156e+05 2024-05-08 00:05:39,603 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.150966 Performance: 71.576 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 00:05:49,033 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 90.443 -23630 9912.7 -33542 -33542 -0.00034288 -0.00040002 -0.00026668 2.0182e+05 2024-05-08 00:06:04,604 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.143410 Performance: 71.573 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 00:06:13,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 90.369 -23628 9904.6 -33532 -33532 -0.00054289 -0.00030478 -0.00058099 2.0209e+05 2024-05-08 00:06:28,915 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.163429 Performance: 71.572 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 00:06:34,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 90.65 -23724 9935.3 -33660 -33660 -0.00034764 -0.00055241 -0.00055241 2.0226e+05 2024-05-08 00:06:50,260 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.157855 Performance: 71.582 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 00:07:00,835 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 89.781 -24179 9840.1 -34019 -34019 -0.00060956 -0.00055241 -0.00013334 2.0244e+05 2024-05-08 00:07:16,008 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.147788 Performance: 71.576 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 00:07:36,541 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 90.224 -23736 9888.7 -33624 -33624 -0.00041907 -0.00041907 -0.00021906 2.027e+05 2024-05-08 00:07:52,660 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.150853 Performance: 71.534 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-08 00:08:08,400 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 91.554 -23865 10034 -33900 -33900 -0.00052384 -0.00081909 -5.7146e-05 2.0293e+05 2024-05-08 00:08:25,831 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.184928 Performance: 71.503 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 00:08:33,779 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 90.254 -23830 9892 -33722 -33722 -0.00022858 -0.00034288 -0.00076195 2.0316e+05 2024-05-08 00:08:49,058 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.155738 Performance: 71.506 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 00:08:59,112 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 89.657 -23759 9826.5 -33586 -33586 -0.00053336 -0.00028573 -0.00064766 2.0343e+05 2024-05-08 00:09:14,129 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.162497 Performance: 71.503 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 00:09:21,956 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 88.921 -24058 9745.8 -33804 -33804 -0.00040955 -0.00064766 -0.00022858 2.0366e+05 2024-05-08 00:09:37,341 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.157957 Performance: 71.507 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 00:09:54,833 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 90.505 -23892 9919.4 -33811 -33811 -0.00060956 -0.00036193 -7.6195e-05 2.0389e+05 2024-05-08 00:10:08,222 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.142458 Performance: 71.484 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 00:10:21,604 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 91.035 -23754 9977.6 -33731 -33731 -0.00040955 -0.00063813 -0.00030478 2.0417e+05 2024-05-08 00:10:38,067 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.144047 Performance: 71.465 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 00:11:13,438 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 89.689 -23854 9830 -33684 -33684 -0.00049527 -0.00038097 -0.00015239 2.044e+05 2024-05-08 00:11:28,822 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.169303 Performance: 71.375 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-08 00:11:44,871 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 89.98 -23672 9862 -33534 -33534 -0.00050479 -0.00080005 -0.00037145 2.0466e+05 2024-05-08 00:12:00,479 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.145722 Performance: 71.350 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:12:09,559 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 90.213 -23750 9887.5 -33637 -33637 -0.00045717 -0.00045717 -0.00038097 2.0492e+05 2024-05-08 00:12:25,019 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.153020 Performance: 71.349 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:12:37,544 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 90.096 -23643 9874.6 -33518 -33518 -0.00040002 -0.00077147 -0.00045717 2.0518e+05 2024-05-08 00:12:53,066 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.156223 Performance: 71.337 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 00:13:08,079 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 87.894 -24211 9633.3 -33844 -33844 -0.00045717 -0.00081909 -0.00015239 2.0531e+05 2024-05-08 00:13:22,686 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.153353 Performance: 71.319 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:13:37,413 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 90.274 -23711 9894.2 -33605 -33605 -0.00053336 -0.00083814 -0.0007429 2.0558e+05 2024-05-08 00:13:52,860 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.163224 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:14:04,050 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 89.184 -24037 9774.7 -33811 -33811 -0.00015239 -0.00049527 -0.00053336 2.058e+05 2024-05-08 00:14:19,188 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.162614 Performance: 71.292 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:14:31,793 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 89.642 -24010 9824.9 -33835 -33835 -0.00038097 -0.0006667 -0.00049527 2.0603e+05 2024-05-08 00:14:46,643 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.157774 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 00:14:53,105 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 89.237 -24039 9780.5 -33820 -33820 -0.00052384 -0.00047622 -0.00020954 2.0628e+05 2024-05-08 00:15:07,417 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.145406 Performance: 71.293 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:15:15,972 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 91.266 -23580 10003 -33583 -33583 -0.00041907 -0.00030478 -0.00051431 2.0652e+05 2024-05-08 00:15:30,607 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.137596 Performance: 71.296 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:15:35,448 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 89.923 -24017 9855.7 -33873 -33873 -0.00050479 -0.00015239 -0.00045717 2.0674e+05 2024-05-08 00:15:52,002 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.143697 Performance: 71.306 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:16:00,427 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 90.499 -23861 9918.8 -33779 -33779 0.0001381 -0.00042145 -0.00053336 2.0694e+05 2024-05-08 00:16:16,079 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.148026 Performance: 71.306 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:16:22,496 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 92.194 -23692 10105 -33796 -33796 -0.00040002 -0.00051908 -0.00060956 2.0715e+05 2024-05-08 00:16:39,831 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.132976 Performance: 71.308 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:16:48,239 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 89.607 -23827 9821 -33648 -33648 -0.00055241 -0.00038097 -0.00053336 2.0741e+05 2024-05-08 00:17:03,333 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.134105 Performance: 71.310 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:17:13,532 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 89.749 -23592 9836.6 -33429 -33429 -0.00013334 -0.00034288 -0.00051431 2.0768e+05 2024-05-08 00:17:28,353 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.143440 Performance: 71.307 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:17:50,443 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 87.629 -24314 9604.2 -33918 -33918 2.8573e-05 0.00011429 -0.00045717 2.0787e+05 2024-05-08 00:18:05,259 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.148339 Performance: 71.266 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 00:18:14,999 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 89.701 -23782 9831.3 -33614 -33614 -0.00049527 -0.00024763 -0.00045717 2.0812e+05 2024-05-08 00:18:29,766 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.154657 Performance: 71.265 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 00:18:38,408 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 89.308 -24039 9788.2 -33827 -33827 -0.00059051 -0.0007048 -0.00038097 2.0838e+05 2024-05-08 00:18:53,254 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.163019 Performance: 71.267 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 00:19:02,430 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 89.925 -24143 9855.9 -33999 -33999 -0.0007048 -0.00043812 -0.00065718 2.086e+05 2024-05-08 00:19:16,461 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.137160 Performance: 71.271 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 00:19:23,247 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 90.811 -23776 9953 -33729 -33729 -0.00041907 -0.00060956 -0.00045717 2.0885e+05 2024-05-08 00:19:38,578 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.141872 Performance: 71.278 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 00:19:45,414 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 89.943 -24038 9857.9 -33895 -33895 -0.00016191 -0.0006667 -0.00048574 2.0909e+05 2024-05-08 00:19:59,680 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.136240 Performance: 71.288 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 00:20:08,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 89.868 -23821 9849.7 -33671 -33671 -0.00038097 -0.00015239 -0.00026668 2.0937e+05 2024-05-08 00:20:23,525 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.145685 Performance: 71.289 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:20:28,432 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 90.67 -23830 9937.5 -33768 -33768 -0.00036193 -0.00013334 -0.00045241 2.0958e+05 2024-05-08 00:20:45,885 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.190689 Performance: 71.295 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:20:56,870 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 89.552 -24176 9815 -33991 -33991 -0.00045717 -0.00064766 -0.00060003 2.0979e+05 2024-05-08 00:21:11,859 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.152014 Performance: 71.290 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:21:19,215 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 88.972 -24044 9751.5 -33796 -33796 -0.00048574 -0.00011429 -0.00060003 2.1005e+05 2024-05-08 00:21:34,638 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.141127 Performance: 71.295 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:21:40,312 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 90.491 -23890 9917.9 -33808 -33808 -0.00040002 -0.00019049 -0.00072385 2.1023e+05 2024-05-08 00:21:57,196 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.146180 Performance: 71.300 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 00:22:04,058 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 88.955 -24049 9749.6 -33798 -33798 -0.00057146 -5.7146e-05 -0.00093339 2.1049e+05 2024-05-08 00:22:19,042 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.144699 Performance: 71.308 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:22:26,266 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 89.039 -23915 9758.8 -33674 -33674 -0.00015239 -0.00053336 -0.00030478 2.1073e+05 2024-05-08 00:22:40,413 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.137514 Performance: 71.317 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:22:48,117 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 89.79 -23927 9841.1 -33769 -33769 -0.00032383 -0.00029525 -0.00026668 2.1093e+05 2024-05-08 00:23:03,622 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.157990 Performance: 71.320 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 00:23:10,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 89.259 -23985 9782.9 -33768 -33768 -0.00057146 -0.00063813 -0.00075242 2.1118e+05 2024-05-08 00:23:26,796 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.148519 Performance: 71.324 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 00:23:31,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 87.846 -24001 9628 -33629 -33629 -0.00041907 -0.00062861 -0.00030478 2.1136e+05 2024-05-08 00:23:47,326 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.150407 Performance: 71.336 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 00:23:52,756 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 91.384 -23705 10016 -33721 -33721 -0.00070004 -0.00055241 -0.00053336 2.116e+05 2024-05-08 00:24:07,541 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.160586 Performance: 71.349 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:24:13,602 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 89.779 -23786 9839.9 -33626 -33626 -0.00049527 -0.00028573 -0.00080005 2.1184e+05 2024-05-08 00:24:29,653 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.156465 Performance: 71.356 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:24:36,365 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 89.684 -23854 9829.5 -33684 -33684 -0.0003524 -0.00020954 -0.00013334 2.1202e+05 2024-05-08 00:24:50,780 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.151487 Performance: 71.366 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 00:24:58,101 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 88.533 -23978 9703.3 -33681 -33681 -0.00017144 -0.00026668 -0.00022858 2.1228e+05 2024-05-08 00:25:13,328 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.152700 Performance: 71.371 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 00:25:21,936 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 90.029 -23704 9867.2 -33571 -33571 -0.00020954 -0.00068575 -0.00083814 2.1251e+05 2024-05-08 00:25:36,823 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.160154 Performance: 71.373 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 00:25:52,680 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 88.493 -24149 9698.9 -33848 -33848 -0.00072385 -0.00036907 -0.00022858 2.1277e+05 2024-05-08 00:26:06,858 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.137464 Performance: 71.355 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:26:15,551 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 90.745 -24050 9945.7 -33996 -33996 -0.00038097 -0.00065718 -0.00072385 2.1297e+05 2024-05-08 00:26:30,815 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.142164 Performance: 71.355 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:26:41,214 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 88.842 -24125 9737.2 -33862 -33862 -0.00064766 -0.00024763 -0.00022858 2.1324e+05 2024-05-08 00:26:56,000 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.135856 Performance: 71.352 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:27:06,823 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 90.801 -23913 9951.9 -33865 -33865 -0.00049527 -0.00064766 -0.00038097 2.1345e+05 2024-05-08 00:27:22,130 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.133332 Performance: 71.346 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:27:32,453 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 90.011 -23920 9865.3 -33785 -33785 -3.8097e-05 -0.00015239 -0.00080005 2.137e+05 2024-05-08 00:27:47,562 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.133923 Performance: 71.342 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:27:55,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 89.554 -24299 9815.3 -34114 -34114 -0.00062861 -0.00038097 -0.00025716 2.1389e+05 2024-05-08 00:28:10,946 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.138318 Performance: 71.345 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 00:29:36,604 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 90.076 -23951 9872.5 -33824 -33824 -0.00053336 -0.000781 -0.00015239 2.1413e+05 2024-05-08 00:30:09,103 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.156487 Performance: 71.045 ns/day 0.338 hours/ns 4.111 steps/s 2024-05-08 00:32:34,232 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 88.481 -24024 9697.6 -33721 -33721 -0.00045717 -0.00041907 -0.00018572 2.1437e+05 2024-05-08 00:32:49,748 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.154177 Performance: 70.616 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-08 00:33:56,599 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 89.187 -24080 9775 -33855 -33855 -0.00015239 -0.00083814 -0.00059051 2.146e+05 2024-05-08 00:34:10,827 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.153147 Performance: 70.439 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 00:34:44,609 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 90.201 -23822 9886.2 -33708 -33708 -0.00038097 -0.00046907 -0.00019049 2.1486e+05 2024-05-08 00:36:16,316 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.141796 Performance: 70.126 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 00:38:54,822 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 90.685 -24039 9939.1 -33978 -33978 -0.00041907 -0.00032383 -0.00019049 2.151e+05 2024-05-08 00:39:21,740 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.153139 Performance: 69.635 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 00:42:22,939 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 88.282 -24058 9675.8 -33734 -33734 -0.00045717 -0.00022858 -0.00038097 2.153e+05 2024-05-08 00:42:50,216 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.149856 Performance: 69.082 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 00:45:31,013 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 89.477 -24189 9806.8 -33996 -33996 -0.00025716 -0.00032383 -0.00060956 2.1551e+05 2024-05-08 00:45:51,004 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.164651 Performance: 68.620 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 00:46:44,388 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 90.097 -23794 9874.8 -33669 -33669 -0.00082862 -0.00030478 -0.00032383 2.1577e+05 2024-05-08 00:46:58,927 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.146837 Performance: 68.495 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 00:48:13,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 91.93 -23501 10076 -33577 -33577 -3.8097e-05 -0.00068575 -0.00053336 2.1604e+05 2024-05-08 00:48:27,841 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.150945 Performance: 68.309 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 00:49:22,430 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 89.904 -24094 9853.6 -33947 -33947 -0.00010477 -0.00060956 -0.00064766 2.1624e+05 2024-05-08 00:49:37,720 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.134937 Performance: 68.180 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 00:50:03,654 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 91.133 -23857 9988.3 -33845 -33845 -0.00038097 -0.00045241 -0.00010477 2.1648e+05 2024-05-08 00:50:19,007 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.154549 Performance: 68.134 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 00:51:06,363 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 91.439 -23811 10022 -33832 -33832 -0.00057146 -0.00033335 -0.00026668 2.1671e+05 2024-05-08 00:51:21,257 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.150718 Performance: 68.027 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 00:52:10,275 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 90.685 -23536 9939.1 -33475 -33475 -0.00048574 -0.00068575 -0.00055241 2.1694e+05 2024-05-08 00:52:25,082 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.143832 Performance: 67.917 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 00:53:07,315 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 89.969 -24009 9860.7 -33870 -33870 -0.00051431 -0.00072385 -0.00076195 2.1711e+05 2024-05-08 00:53:23,023 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.149735 Performance: 67.824 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 00:54:47,757 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 90.51 -23942 9920 -33862 -33862 -0.00060956 -0.00013334 -7.6195e-05 2.1736e+05 2024-05-08 00:55:02,756 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.153525 Performance: 67.613 ns/day 0.355 hours/ns 3.913 steps/s 2024-05-08 00:56:50,840 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 90.92 -23659 9964.9 -33624 -33624 -0.00015239 -0.00060956 -0.00083814 2.1766e+05 2024-05-08 00:57:06,267 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.144782 Performance: 67.337 ns/day 0.356 hours/ns 3.897 steps/s 2024-05-08 00:57:45,388 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 89.994 -23678 9863.5 -33541 -33541 -0.00059051 -0.00036193 -0.00015239 2.179e+05 2024-05-08 00:57:59,596 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.141625 Performance: 67.260 ns/day 0.357 hours/ns 3.892 steps/s 2024-05-08 01:00:12,227 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 91.034 -23947 9977.4 -33925 -33925 -0.0003905 -0.00060956 -0.00023811 2.1809e+05 2024-05-08 01:00:26,844 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.147357 Performance: 66.922 ns/day 0.359 hours/ns 3.873 steps/s 2024-05-08 01:01:28,477 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 88.772 -23990 9729.5 -33719 -33719 -0.00049527 -0.0007429 -0.00033811 2.1831e+05 2024-05-08 01:01:54,645 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.152544 Performance: 66.751 ns/day 0.360 hours/ns 3.863 steps/s 2024-05-08 01:02:27,052 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 90.888 -23792 9961.4 -33753 -33753 -0.00048574 -0.00080005 -0.00038097 2.1859e+05 2024-05-08 01:02:58,710 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.132205 Performance: 66.646 ns/day 0.360 hours/ns 3.857 steps/s 2024-05-08 01:04:20,194 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 92.076 -23674 10092 -33765 -33765 -0.00024763 -0.00021906 -0.00030478 2.1884e+05 2024-05-08 01:04:34,855 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.157553 Performance: 66.455 ns/day 0.361 hours/ns 3.846 steps/s 2024-05-08 01:06:30,330 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 90.112 -23789 9876.4 -33665 -33665 -0.00030478 -0.00057146 -0.00019049 2.1906e+05 2024-05-08 01:07:39,459 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.150614 Performance: 66.027 ns/day 0.363 hours/ns 3.821 steps/s 2024-05-08 01:09:16,642 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 88.277 -23932 9675.3 -33608 -33608 -0.00041907 -0.00041907 -0.00030478 2.1932e+05 2024-05-08 01:09:31,686 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.145419 Performance: 65.797 ns/day 0.365 hours/ns 3.808 steps/s 2024-05-08 01:10:43,806 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 90.019 -23892 9866.2 -33758 -33758 -0.00045717 -0.0003524 -0.00043812 2.1953e+05 2024-05-08 01:11:02,575 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.143103 Performance: 65.626 ns/day 0.366 hours/ns 3.798 steps/s 2024-05-08 01:11:34,417 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 90.114 -23858 9876.6 -33735 -33735 -0.00060956 -0.00032383 -0.00030478 2.1978e+05 2024-05-08 01:11:51,791 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.157796 Performance: 65.566 ns/day 0.366 hours/ns 3.794 steps/s 2024-05-08 01:13:43,814 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 91.767 -23673 10058 -33731 -33731 -0.00026668 -0.00068575 -0.00057146 2.2001e+05 2024-05-08 01:13:58,667 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.148362 Performance: 65.302 ns/day 0.368 hours/ns 3.779 steps/s 2024-05-08 01:14:49,265 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 90.21 -23743 9887.1 -33630 -33630 -0.00080957 -0.00026668 -0.00038097 2.2028e+05 2024-05-08 01:15:05,110 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.136421 Performance: 65.198 ns/day 0.368 hours/ns 3.773 steps/s 2024-05-08 01:16:00,024 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 89.884 -23934 9851.4 -33785 -33785 -0.00019049 -0.00049527 -0.00030478 2.2049e+05 2024-05-08 01:16:14,358 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.136713 Performance: 65.087 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 01:16:55,825 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 90.223 -23784 9888.5 -33673 -33673 -0.00038097 -8.0957e-05 -0.00050479 2.2072e+05 2024-05-08 01:17:10,123 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.135439 Performance: 65.012 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 01:17:22,361 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 88.566 -24221 9706.9 -33928 -33928 -0.00028573 -0.00064766 -0.00045717 2.2094e+05 2024-05-08 01:17:36,915 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.130105 Performance: 65.011 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 01:17:53,600 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 90.506 -23856 9919.5 -33775 -33775 -0.00023811 -0.00018096 -0.00056194 2.2117e+05 2024-05-08 01:18:08,194 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.167099 Performance: 64.999 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 01:19:41,737 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 89.974 -23867 9861.2 -33728 -33728 -0.00041907 -0.00051908 -0.00060956 2.2145e+05 2024-05-08 01:19:55,821 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.185759 Performance: 64.791 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 01:20:51,086 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 89.483 -23724 9807.4 -33532 -33532 -0.00034288 -0.00068575 -0.00045717 2.2168e+05 2024-05-08 01:21:08,296 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.143243 Performance: 64.675 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 01:21:39,615 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 89.979 -23873 9861.8 -33735 -33735 -0.00047622 -0.00057146 -0.00034288 2.219e+05 2024-05-08 01:21:53,867 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.144188 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 01:22:08,498 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 89.324 -23984 9790 -33774 -33774 -0.00020954 -5.7146e-05 -0.00036193 2.2213e+05 2024-05-08 01:22:23,388 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.141953 Performance: 64.620 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 01:22:54,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 89.357 -24013 9793.6 -33807 -33807 -0.00060956 -0.00036193 -0.00064766 2.2233e+05 2024-05-08 01:23:10,128 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.128185 Performance: 64.569 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 01:23:39,852 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 89.324 -23997 9790 -33787 -33787 -0.00049527 -0.0006667 -0.000781 2.2259e+05 2024-05-08 01:24:17,961 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.130720 Performance: 64.466 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 01:25:18,507 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 88.89 -24104 9742.5 -33847 -33847 -0.00034288 -0.00064766 -0.00068575 2.2279e+05 2024-05-08 01:25:35,401 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.152264 Performance: 64.339 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 01:26:01,812 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 89.586 -23880 9818.7 -33699 -33699 -0.00038097 -0.00068575 -0.00087624 2.2302e+05 2024-05-08 01:26:16,295 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.144102 Performance: 64.304 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 01:26:49,137 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 90.363 -24059 9903.8 -33963 -33963 -0.00040478 -0.00026668 -0.00018096 2.2326e+05 2024-05-08 01:27:25,421 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.151762 Performance: 64.198 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 01:27:52,643 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 90.329 -23966 9900.2 -33866 -33866 -0.00026668 -0.00025716 -0.00064766 2.2352e+05 2024-05-08 01:28:07,206 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.155866 Performance: 64.162 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 01:28:45,644 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 89.776 -23972 9839.6 -33811 -33811 -0.00072385 -0.00083814 -0.00038097 2.2372e+05 2024-05-08 01:29:01,066 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.141550 Performance: 64.095 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 01:29:44,332 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 89.7 -23937 9831.2 -33768 -33768 -0.00040002 -0.00022858 -0.00030478 2.2398e+05 2024-05-08 01:29:59,591 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.146318 Performance: 64.017 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 01:30:49,718 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 89.395 -24052 9797.8 -33849 -33849 -0.00064766 -0.00089529 -0.0006667 2.2422e+05 2024-05-08 01:31:04,890 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.145233 Performance: 63.923 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 01:31:45,210 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 89.315 -24026 9789 -33815 -33815 -0.00026192 -0.00045717 -0.00083814 2.2446e+05 2024-05-08 01:31:59,827 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.160082 Performance: 63.854 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 01:32:24,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 89.629 -23691 9823.5 -33514 -33514 -0.00033335 -0.00026668 -0.00017144 2.2473e+05 2024-05-08 01:32:40,671 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.145090 Performance: 63.821 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 01:33:30,878 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 88.856 -24078 9738.8 -33817 -33817 0.00015239 -0.00071433 -0.00050479 2.2494e+05 2024-05-08 01:33:45,695 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.130730 Performance: 63.728 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 01:34:22,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 89.358 -23891 9793.8 -33684 -33684 -0.00036193 -0.00049527 -9.5243e-05 2.2515e+05 2024-05-08 01:34:52,369 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.136765 Performance: 63.632 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 01:35:44,319 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 89.348 -24087 9792.7 -33880 -33880 -0.00080005 -0.00049527 -0.00076195 2.2538e+05 2024-05-08 01:35:59,335 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.155399 Performance: 63.536 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 01:36:33,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 89.782 -24056 9840.2 -33896 -33896 -0.00030478 -0.00065718 -0.00038097 2.2561e+05 2024-05-08 01:36:49,028 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.152779 Performance: 63.482 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 01:37:28,815 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 89.658 -23989 9826.6 -33816 -33816 -0.0006667 -0.00055241 -0.00032383 2.2584e+05 2024-05-08 01:37:43,855 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.157826 Performance: 63.416 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 01:38:11,509 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 89.217 -24047 9778.3 -33825 -33825 -0.00034288 -0.00072385 -0.00044764 2.2607e+05 2024-05-08 01:38:26,441 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.141997 Performance: 63.379 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 01:38:45,522 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 91.068 -23970 9981.2 -33952 -33952 -0.00038574 -0.00059051 -0.00041907 2.2629e+05 2024-05-08 01:39:00,878 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.159548 Performance: 63.362 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 01:39:36,140 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 89.886 -23984 9851.6 -33836 -33836 -0.00087624 -0.00081909 -0.00034288 2.2654e+05 2024-05-08 01:39:50,557 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.145779 Performance: 63.308 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 01:40:17,401 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 89.02 -23721 9756.7 -33478 -33478 -0.00048574 -0.00030478 -0.00036193 2.2681e+05 2024-05-08 01:40:32,657 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.133256 Performance: 63.273 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 01:40:53,527 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 89.139 -23942 9769.7 -33711 -33711 -3.8097e-05 -0.00045717 -0.00082386 2.2697e+05 2024-05-08 01:41:08,100 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.157881 Performance: 63.254 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 01:41:46,032 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 89.091 -23936 9764.5 -33701 -33701 -0.00045717 -0.00011429 -0.00081909 2.2724e+05 2024-05-08 01:42:20,370 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.154262 Performance: 63.147 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 01:42:45,377 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 90.454 -23787 9913.9 -33701 -33701 -0.00044764 -0.00024763 -0.00076671 2.2744e+05 2024-05-08 01:43:00,599 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.127817 Performance: 63.117 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 01:43:30,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 90.822 -23476 9954.2 -33430 -33430 -0.00025716 -0.00047622 -0.00072385 2.2775e+05 2024-05-08 01:43:45,914 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.158117 Performance: 63.075 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 01:44:11,548 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 89.953 -23918 9859 -33777 -33777 -0.00041907 -0.00053336 -0.0006048 2.2791e+05 2024-05-08 01:44:26,758 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.133341 Performance: 63.043 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 01:44:56,062 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 91.605 -23508 10040 -33549 -33549 -0.00044764 5.7146e-05 -0.00068575 2.2815e+05 2024-05-08 01:45:10,729 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.146155 Performance: 63.004 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 01:45:30,860 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 89.503 -23771 9809.6 -33581 -33581 -0.00057146 -0.00036193 -0.00049527 2.2837e+05 2024-05-08 01:45:46,267 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.153192 Performance: 62.985 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 01:46:10,608 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 88.223 -23976 9669.3 -33645 -33645 -0.00045717 -0.00060956 -0.00040002 2.2862e+05 2024-05-08 01:46:40,479 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.138653 Performance: 62.923 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 01:47:37,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 89.658 -23977 9826.6 -33803 -33803 -0.00060956 -0.00019049 -5.7146e-05 2.2883e+05 2024-05-08 01:47:52,546 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.147968 Performance: 62.819 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 01:48:25,708 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 90.581 -23938 9927.7 -33866 -33866 -0.00049527 -0.00062861 -0.00044764 2.2904e+05 2024-05-08 01:48:40,566 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.138163 Performance: 62.771 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 01:49:19,032 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 91.6 -23755 10040 -33795 -33795 -0.00050479 -0.00072385 -3.8097e-05 2.2932e+05 2024-05-08 01:49:55,282 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.143831 Performance: 62.662 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 01:51:05,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 91.209 -23858 9996.6 -33855 -33855 -0.00062861 -0.00060003 -0.00045717 2.2951e+05 2024-05-08 01:51:23,233 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.166255 Performance: 62.523 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 01:51:58,655 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 89.819 -23831 9844.3 -33675 -33675 -0.00045717 -0.00055241 -0.00096196 2.2977e+05 2024-05-08 01:52:13,931 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.142883 Performance: 62.470 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 01:52:59,581 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 90.585 -24020 9928.2 -33948 -33948 -0.00038097 -0.00041907 -0.00087624 2.2997e+05 2024-05-08 01:53:13,608 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.139397 Performance: 62.397 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 01:54:01,657 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 89.284 -23811 9785.7 -33597 -33597 -0.0004286 -0.00087148 -0.00059051 2.3026e+05 2024-05-08 01:54:16,213 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.146144 Performance: 62.318 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 01:54:25,340 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 90.047 -23815 9869.2 -33684 -33684 -0.00062861 -0.00029525 -0.00045717 2.3052e+05 2024-05-08 01:54:39,784 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.153554 Performance: 62.327 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 01:54:58,656 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 90.411 -23929 9909.1 -33838 -33838 -0.0004286 -0.00051431 -0.00038097 2.3073e+05 2024-05-08 01:55:13,110 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.132686 Performance: 62.315 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 01:55:54,526 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 89.88 -23980 9850.9 -33831 -33831 -0.00034288 -0.00022858 -0.00072385 2.3098e+05 2024-05-08 01:56:32,132 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.146327 Performance: 62.199 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 01:57:18,138 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 89.529 -23908 9812.5 -33720 -33720 -0.00049527 -0.00060956 -0.00076195 2.3123e+05 2024-05-08 01:57:33,692 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.147954 Performance: 62.123 ns/day 0.386 hours/ns 3.595 steps/s 2024-05-08 01:58:16,239 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 91.315 -23544 10008 -33553 -33553 -0.00037145 -0.00060956 -0.00096196 2.3148e+05 2024-05-08 01:58:51,629 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.151424 Performance: 62.010 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 01:59:22,689 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 90.994 -23775 9973 -33748 -33748 -0.00015239 -0.00060956 -0.00070004 2.3172e+05 2024-05-08 01:59:37,802 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.154087 Performance: 61.969 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 02:00:00,737 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 88.956 -24037 9749.7 -33787 -33787 -0.00057146 -0.00058575 -0.00046193 2.3198e+05 2024-05-08 02:00:15,863 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.192372 Performance: 61.947 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 02:00:44,417 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 89.204 -23823 9776.8 -33600 -33600 -0.0003524 -0.00057146 -0.00059051 2.3222e+05 2024-05-08 02:01:01,120 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.147613 Performance: 61.908 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 02:01:27,559 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 91.006 -23856 9974.4 -33830 -33830 -0.00048574 -0.00034288 -0.00043812 2.3242e+05 2024-05-08 02:01:45,375 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.140501 Performance: 61.872 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 02:02:09,562 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 90.125 -23740 9877.9 -33618 -33618 -0.0003905 -0.00047146 -0.00060956 2.3269e+05 2024-05-08 02:02:25,380 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.149830 Performance: 61.845 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 02:02:36,473 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 91.125 -23502 9987.4 -33490 -33490 -0.00036193 -0.00049527 -0.00036193 2.3291e+05 2024-05-08 02:02:50,253 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.138591 Performance: 61.852 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 02:02:58,673 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 89.188 -24140 9775.1 -33915 -33915 -0.00034288 -0.00030478 -0.00047622 2.331e+05 2024-05-08 02:03:13,227 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.135814 Performance: 61.863 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 02:03:39,088 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 91.123 -23735 9987.2 -33722 -33722 -0.00015239 -0.00024763 -0.00019049 2.3338e+05 2024-05-08 02:03:54,332 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.150242 Performance: 61.834 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 02:04:08,057 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 89.341 -24016 9791.9 -33808 -33808 -0.00027621 -0.00013334 -0.00040002 2.3359e+05 2024-05-08 02:04:23,244 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.139906 Performance: 61.831 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 02:04:38,430 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 90.264 -23874 9893 -33767 -33767 -0.00051431 -0.00041907 -0.00075242 2.3385e+05 2024-05-08 02:04:52,776 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.147209 Performance: 61.828 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 02:05:03,444 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 89.939 -23811 9857.4 -33669 -33669 3.8097e-05 0 -0.00062861 2.3411e+05 2024-05-08 02:05:22,377 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.157753 Performance: 61.824 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 02:06:18,393 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 89.821 -23975 9844.5 -33819 -33819 -0.00030478 -0.00060956 -0.00072385 2.343e+05 2024-05-08 02:06:33,227 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.149350 Performance: 61.730 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 02:07:09,885 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 90.101 -23858 9875.2 -33733 -33733 -0.00034288 -0.00038097 -0.00019049 2.3457e+05 2024-05-08 02:07:23,598 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.141448 Performance: 61.681 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 02:07:45,986 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 90.375 -23821 9905.3 -33727 -33727 -0.00050479 -0.00075242 -0.00013334 2.3477e+05 2024-05-08 02:08:01,552 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.147175 Performance: 61.659 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 02:08:37,929 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 89.259 -24042 9782.9 -33825 -33825 -0.00030002 -0.00019049 -0.00036193 2.35e+05 2024-05-08 02:08:53,162 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.141961 Performance: 61.608 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 02:09:28,014 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 90.097 -23949 9874.7 -33824 -33824 -0.00047622 -0.00060956 -0.00045717 2.3525e+05 2024-05-08 02:09:42,708 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.148195 Performance: 61.561 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 02:10:18,572 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 90.82 -23726 9953.9 -33680 -33680 -0.00037859 -0.00036193 -0.00093339 2.3551e+05 2024-05-08 02:10:34,514 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.147126 Performance: 61.510 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 02:11:06,056 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 89.892 -24042 9852.3 -33895 -33895 -0.0006667 -0.00080005 -5.7146e-05 2.3573e+05 2024-05-08 02:11:21,806 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.155894 Performance: 61.468 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 02:11:36,406 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 89.81 -23954 9843.3 -33798 -33798 -0.00081909 -0.00047622 -0.00059051 2.3592e+05 2024-05-08 02:11:51,111 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.152859 Performance: 61.466 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 02:12:04,325 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 90.166 -23784 9882.3 -33667 -33667 -0.00015239 -0.00049527 -0.00053336 2.362e+05 2024-05-08 02:12:23,560 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.155695 Performance: 61.457 ns/day 0.391 hours/ns 3.557 steps/s 2024-05-08 02:13:01,591 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 89.35 -24017 9792.9 -33810 -33810 -0.00034288 -0.00041907 -0.0007048 2.3641e+05 2024-05-08 02:13:17,510 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.155362 Performance: 61.401 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 02:14:02,042 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 88.637 -23797 9714.7 -33512 -33512 -0.00041907 -7.6195e-05 -0.00060956 2.3665e+05 2024-05-08 02:14:19,818 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.147283 Performance: 61.328 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 02:15:06,720 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 89.488 -23911 9808 -33719 -33719 -0.00050479 -0.00064766 -0.00078576 2.369e+05 2024-05-08 02:15:21,158 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.133320 Performance: 61.257 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 02:15:42,548 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 90.077 -23862 9872.6 -33735 -33735 -0.00060003 -0.00064766 -0.00041907 2.3713e+05 2024-05-08 02:15:57,107 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.142638 Performance: 61.240 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 02:16:12,261 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 89.278 -24065 9785 -33850 -33850 -0.00045717 -0.00023811 -0.00030478 2.3734e+05 2024-05-08 02:16:27,719 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.141106 Performance: 61.235 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 02:16:51,989 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 90.935 -23711 9966.6 -33678 -33678 -0.00060956 -0.00062861 -0.00050479 2.376e+05 2024-05-08 02:17:08,308 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.150077 Performance: 61.209 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 02:17:32,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 90.851 -23532 9957.4 -33489 -33489 -0.00040002 -0.00017144 -0.00019049 2.3782e+05 2024-05-08 02:17:47,363 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.147275 Performance: 61.186 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 02:18:12,949 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 89.163 -23928 9772.4 -33700 -33700 -9.5243e-05 -0.00045717 -0.00034288 2.3805e+05 2024-05-08 02:18:27,906 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.148636 Performance: 61.160 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 02:18:36,975 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 89.423 -23807 9800.8 -33608 -33608 -0.00045717 -0.00076195 -0.00012382 2.3828e+05 2024-05-08 02:18:51,279 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.147535 Performance: 61.170 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 02:19:01,764 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 89.621 -23811 9822.5 -33633 -33633 -0.00053336 -0.00059051 -0.00049527 2.3852e+05 2024-05-08 02:19:15,620 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.150847 Performance: 61.178 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 02:19:27,892 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 91.195 -23684 9995 -33679 -33679 -0.00056194 -0.00068575 -0.00026668 2.3872e+05 2024-05-08 02:19:41,078 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.130540 Performance: 61.184 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 02:20:30,876 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 88.766 -23819 9728.9 -33548 -33548 0.00017144 -0.00034288 -0.00015239 2.3895e+05 2024-05-08 02:20:46,215 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.143254 Performance: 61.106 ns/day 0.393 hours/ns 3.536 steps/s 2024-05-08 02:21:18,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 88.963 -23755 9750.5 -33505 -33505 -0.00064766 -0.00074766 -0.00019049 2.3917e+05 2024-05-08 02:21:36,928 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.146923 Performance: 61.059 ns/day 0.393 hours/ns 3.534 steps/s 2024-05-08 02:21:47,196 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 90.864 -23844 9958.9 -33803 -33803 -0.00060956 -0.00083814 -0.00038097 2.3938e+05 2024-05-08 02:22:01,514 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.153193 Performance: 61.067 ns/day 0.393 hours/ns 3.534 steps/s 2024-05-08 02:22:08,770 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 89.666 -23920 9827.5 -33748 -33748 -0.00025716 -0.00053336 -0.00038097 2.3961e+05 2024-05-08 02:22:23,205 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.150969 Performance: 61.081 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 02:22:34,941 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 88.443 -24226 9693.5 -33919 -33919 -0.00058099 -0.00012382 -0.00040002 2.3984e+05 2024-05-08 02:22:49,815 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.154138 Performance: 61.085 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 02:22:59,669 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 90.355 -23932 9903 -33835 -33835 -0.00060956 -0.00086672 -5.7146e-05 2.4007e+05 2024-05-08 02:23:14,789 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.167425 Performance: 61.091 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 02:24:06,148 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 90.199 -23753 9885.9 -33639 -33639 -0.00057146 -0.00067623 -0.00028573 2.4034e+05 2024-05-08 02:24:24,736 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.136000 Performance: 61.004 ns/day 0.393 hours/ns 3.530 steps/s 2024-05-08 02:25:06,687 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 90.617 -23956 9931.7 -33888 -33888 0.0003905 -0.00060956 -0.00053336 2.4059e+05 2024-05-08 02:25:22,112 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.151560 Performance: 60.944 ns/day 0.394 hours/ns 3.527 steps/s 2024-05-08 02:25:42,099 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 89.722 -24140 9833.6 -33974 -33974 -0.00022858 -1.9049e-05 -0.00067623 2.4083e+05 2024-05-08 02:26:06,313 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.145742 Performance: 60.911 ns/day 0.394 hours/ns 3.525 steps/s 2024-05-08 02:26:49,624 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 89.223 -23969 9778.9 -33748 -33748 -0.00068575 0 0 2.4109e+05 2024-05-08 02:27:05,093 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.142754 Performance: 60.848 ns/day 0.394 hours/ns 3.521 steps/s 2024-05-08 02:27:31,497 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 88.503 -23969 9700 -33669 -33669 -0.00030478 -0.00076195 -0.00040002 2.4134e+05 2024-05-08 02:27:47,395 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.147058 Performance: 60.819 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 02:28:04,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 90.508 -23574 9919.8 -33494 -33494 -0.00024763 -0.00015239 -0.00095243 2.4159e+05 2024-05-08 02:28:18,961 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.139382 Performance: 60.813 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 02:28:53,975 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 89.466 -24033 9805.6 -33839 -33839 -0.00049527 -0.00059051 -0.00038097 2.4177e+05 2024-05-08 02:29:08,914 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.129860 Performance: 60.768 ns/day 0.395 hours/ns 3.517 steps/s 2024-05-08 02:29:36,336 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 89.653 -24040 9826.1 -33866 -33866 -0.00057146 4.7622e-05 -0.00011429 2.4204e+05 2024-05-08 02:29:51,275 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.156867 Performance: 60.740 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 02:30:26,194 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 89.547 -23921 9814.5 -33736 -33736 -0.00051431 -0.00064766 -0.00032383 2.423e+05 2024-05-08 02:30:41,510 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.135890 Performance: 60.695 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 02:31:42,709 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 90.824 -23997 9954.4 -33951 -33951 -0.00060956 1.9049e-05 -0.00024763 2.425e+05 2024-05-08 02:31:57,236 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.140760 Performance: 60.598 ns/day 0.396 hours/ns 3.507 steps/s 2024-05-08 02:32:50,141 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 90.287 -23924 9895.6 -33820 -33820 -0.00017144 -0.00033335 -0.00068575 2.4275e+05 2024-05-08 02:33:04,783 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.142113 Performance: 60.519 ns/day 0.397 hours/ns 3.502 steps/s 2024-05-08 02:33:56,827 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 90.758 -23794 9947.2 -33741 -33741 -0.00028573 -0.00034288 -0.00080005 2.4301e+05 2024-05-08 02:34:11,509 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.169043 Performance: 60.441 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 02:34:38,684 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 89.039 -23998 9758.8 -33757 -33757 -0.00076195 -0.00040955 -0.00047622 2.4326e+05 2024-05-08 02:34:55,297 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.136056 Performance: 60.411 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 02:35:16,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 89.235 -23868 9780.2 -33649 -33649 -0.00040955 -0.00043812 -0.0007048 2.4348e+05 2024-05-08 02:35:31,002 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.151841 Performance: 60.396 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 02:35:41,483 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 90.308 -23783 9897.9 -33681 -33681 -0.00040478 -5.7146e-05 -0.00069528 2.4375e+05 2024-05-08 02:35:54,663 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.136552 Performance: 60.406 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 02:37:33,665 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 89.957 -23982 9859.3 -33841 -33841 -0.00034288 -0.00018572 -0.00064766 2.4398e+05 2024-05-08 02:37:48,146 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.134630 Performance: 60.236 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 02:38:12,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 89.89 -24031 9852.1 -33883 -33883 -0.0007048 -0.00045717 -0.0003143 2.4419e+05 2024-05-08 02:38:28,257 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.158308 Performance: 60.213 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 02:39:05,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 89.143 -24078 9770.1 -33849 -33849 -0.00022858 -0.0003905 -0.00057146 2.4444e+05 2024-05-08 02:39:20,308 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.159435 Performance: 60.166 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 02:39:39,771 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 89.176 -23758 9773.8 -33531 -33531 -0.00030478 -0.00064766 -0.00091434 2.4472e+05 2024-05-08 02:39:56,975 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.157760 Performance: 60.150 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 02:40:43,416 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 90.716 -24025 9942.6 -33967 -33967 -0.0004286 -3.8097e-05 -0.0003905 2.4488e+05 2024-05-08 02:40:58,057 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.142363 Performance: 60.086 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 02:41:25,239 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 91.385 -23858 10016 -33874 -33874 -0.00053336 -0.00019049 -0.00059051 2.4516e+05 2024-05-08 02:41:39,630 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.148995 Performance: 60.060 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 02:41:49,312 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 89.281 -24063 9785.3 -33849 -33849 -0.00057622 -0.00029525 -0.00034288 2.4535e+05 2024-05-08 02:42:07,486 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.145291 Performance: 60.062 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 02:42:20,388 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 89.978 -23961 9861.7 -33822 -33822 -0.00083814 -0.0003524 -0.00030478 2.4557e+05 2024-05-08 02:42:34,528 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.143479 Performance: 60.066 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 02:42:59,240 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 90.096 -23759 9874.6 -33634 -33634 -0.00062861 -0.00068575 -0.00053336 2.4582e+05 2024-05-08 02:43:14,044 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.153942 Performance: 60.044 ns/day 0.400 hours/ns 3.475 steps/s 2024-05-08 02:43:36,794 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 91.144 -23696 9989.5 -33686 -33686 -0.00036193 -0.00040955 -0.00061908 2.4601e+05 2024-05-08 02:43:51,588 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.134218 Performance: 60.027 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 02:44:08,082 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 90.001 -23919 9864.3 -33783 -33783 -0.00034288 -0.00055241 -7.6195e-05 2.4629e+05 2024-05-08 02:44:22,443 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.130733 Performance: 60.023 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 02:44:40,052 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 90.223 -23652 9888.5 -33541 -33541 -0.0006048 -0.00053336 -0.00041907 2.4654e+05 2024-05-08 02:44:54,021 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.130851 Performance: 60.017 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 02:45:18,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 91.17 -23618 9992.3 -33611 -33611 -0.00030478 -0.00076195 -1.9049e-05 2.4675e+05 2024-05-08 02:45:32,359 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.153324 Performance: 59.999 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 02:45:52,544 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 89.745 -23915 9836.2 -33751 -33751 -0.00045717 -0.00022858 -0.00032383 2.4696e+05 2024-05-08 02:46:08,738 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.142219 Performance: 59.984 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 02:46:21,899 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 89.952 -23591 9858.9 -33450 -33450 -0.00044764 -0.00049527 -0.00080005 2.4722e+05 2024-05-08 02:46:36,315 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.136158 Performance: 59.986 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 02:46:48,541 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 91.263 -23615 10003 -33618 -33618 -0.00052384 -0.00064766 -0.00038097 2.4744e+05 2024-05-08 02:47:03,085 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.139898 Performance: 59.990 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 02:47:23,106 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 90.363 -23768 9903.9 -33672 -33672 -0.00045717 -1.9049e-05 -0.00046669 2.4766e+05 2024-05-08 02:47:38,089 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.150515 Performance: 59.978 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 02:47:53,259 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 89.797 -23812 9841.8 -33654 -33654 -0.00053336 -0.00029525 -0.00030478 2.479e+05 2024-05-08 02:48:08,053 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.139474 Performance: 59.976 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 02:48:22,762 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 90.901 -23688 9962.9 -33651 -33651 -0.00032383 -0.00083814 -0.00048574 2.481e+05 2024-05-08 02:48:36,009 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.132344 Performance: 59.977 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 02:48:56,487 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 90.473 -23524 9915.9 -33440 -33440 -0.00053336 -0.0007048 -0.00045717 2.4841e+05 2024-05-08 02:49:11,206 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.133388 Performance: 59.965 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:49:37,063 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 89.414 -23905 9799.9 -33705 -33705 -0.00049527 -0.00077147 -0.00038097 2.486e+05 2024-05-08 02:49:52,893 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.160562 Performance: 59.940 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 02:50:05,484 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 89.131 -23885 9768.9 -33654 -33654 -0.00045717 -0.00040002 -0.00045717 2.4887e+05 2024-05-08 02:50:20,384 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.130972 Performance: 59.942 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 02:50:31,534 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 90.299 -23772 9896.9 -33669 -33669 -0.00038097 -0.00034288 -0.00059527 2.4911e+05 2024-05-08 02:50:46,332 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.140411 Performance: 59.948 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 02:50:59,096 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 90.929 -23715 9965.9 -33681 -33681 -0.00025716 -0.00015239 -0.00091434 2.4929e+05 2024-05-08 02:51:13,078 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.135871 Performance: 59.952 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 02:51:24,399 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 89.81 -23939 9843.3 -33782 -33782 -0.00041907 -0.00047622 -0.00079052 2.4953e+05 2024-05-08 02:51:38,805 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.143073 Performance: 59.958 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:51:51,327 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 89.358 -23962 9793.7 -33756 -33756 -0.00036193 -0.00057146 -0.00020954 2.4978e+05 2024-05-08 02:52:08,125 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.142458 Performance: 59.957 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:52:25,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 88.25 -24133 9672.4 -33805 -33805 -0.00037145 -0.00034288 -0.00075242 2.5004e+05 2024-05-08 02:52:40,160 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.150549 Performance: 59.951 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 02:52:53,016 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 89.964 -23870 9860.2 -33730 -33730 -0.00043812 -0.0007048 -0.00062861 2.5032e+05 2024-05-08 02:53:07,773 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.146168 Performance: 59.953 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:53:20,549 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 89.093 -23926 9764.7 -33690 -33690 -0.00079052 -0.00046669 -0.00060956 2.5053e+05 2024-05-08 02:53:34,042 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.135883 Performance: 59.958 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:53:50,109 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 90.878 -23753 9960.3 -33713 -33713 -0.00022858 -0.00041907 -0.00055241 2.5078e+05 2024-05-08 02:54:03,495 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.139217 Performance: 59.957 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:54:12,023 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 90.304 -23730 9897.4 -33628 -33628 -0.00032383 -0.00041907 -0.00065718 2.5103e+05 2024-05-08 02:54:27,835 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.141559 Performance: 59.966 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:54:43,161 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 89.51 -23899 9810.4 -33710 -33710 -0.00051431 -0.00047622 -0.00062861 2.5122e+05 2024-05-08 02:54:58,226 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.154276 Performance: 59.963 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 02:56:41,235 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 90.617 -23726 9931.7 -33657 -33657 -0.0004286 -0.00022858 -0.00011429 2.5148e+05 2024-05-08 02:57:00,495 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.138521 Performance: 59.783 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 02:57:22,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 88.783 -23867 9730.7 -33597 -33597 -0.00045717 -0.00015239 -0.00049527 2.5174e+05 2024-05-08 02:57:37,620 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.140516 Performance: 59.767 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 02:57:45,713 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 90.955 -23559 9968.8 -33528 -33528 -0.0007048 -0.00060956 -0.00053336 2.5197e+05 2024-05-08 02:58:00,103 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.139162 Performance: 59.780 ns/day 0.401 hours/ns 3.459 steps/s 2024-05-08 02:58:06,512 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 90.321 -23861 9899.3 -33760 -33760 -0.00034288 -0.00022858 -7.6195e-05 2.5218e+05 2024-05-08 02:58:20,822 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.143983 Performance: 59.795 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 02:58:27,737 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 90.159 -23925 9881.5 -33807 -33807 -0.00038097 -0.00049527 -0.00034288 2.5243e+05 2024-05-08 02:58:41,756 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.130208 Performance: 59.810 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 02:58:52,838 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 91.235 -23593 9999.4 -33593 -33593 -0.00038097 -0.00053336 -0.00060956 2.5268e+05 2024-05-08 02:59:09,071 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.154220 Performance: 59.813 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 02:59:15,888 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 90.269 -23800 9893.6 -33693 -33693 0.00014763 -0.00022858 -0.00087624 2.5288e+05 2024-05-08 02:59:30,732 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.147292 Performance: 59.827 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 02:59:37,209 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 90.386 -23781 9906.4 -33688 -33688 -0.00052384 -0.00057146 -0.00022858 2.5312e+05 2024-05-08 02:59:51,704 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.151443 Performance: 59.842 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:00:10,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 91.006 -23744 9974.4 -33719 -33719 -0.00064766 -0.00037145 -0.00051431 2.5334e+05 2024-05-08 03:00:25,552 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.149206 Performance: 59.833 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:00:35,378 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 89.381 -23972 9796.3 -33768 -33768 -0.00055241 -9.5243e-05 -0.00036193 2.5358e+05 2024-05-08 03:00:50,094 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.139525 Performance: 59.841 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:01:01,216 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 90.735 -23537 9944.6 -33482 -33482 -0.00064766 -0.00057146 -0.0003524 2.5383e+05 2024-05-08 03:01:15,424 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.143242 Performance: 59.848 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:01:26,534 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 89.241 -24107 9781 -33888 -33888 0.00022858 -0.00072385 -0.0007429 2.5398e+05 2024-05-08 03:01:41,166 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.134842 Performance: 59.854 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 03:01:56,491 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 89.997 -23814 9863.7 -33677 -33677 -0.00053336 -0.00040955 -0.00051431 2.5428e+05 2024-05-08 03:02:14,595 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.150732 Performance: 59.845 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:02:29,465 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 91.155 -23853 9990.7 -33843 -33843 -0.00057146 -0.00017144 -0.00064766 2.5449e+05 2024-05-08 03:02:43,256 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.147714 Performance: 59.846 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:02:58,326 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 89.932 -23966 9856.6 -33822 -33822 -0.00021906 -0.00036193 -0.00022858 2.5473e+05 2024-05-08 03:03:12,620 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.127874 Performance: 59.845 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:03:28,911 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 89.931 -23917 9856.5 -33773 -33773 -0.00038097 -0.00041907 -0.00068575 2.55e+05 2024-05-08 03:03:43,891 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.131175 Performance: 59.840 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:03:51,229 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 89.352 -23764 9793.1 -33557 -33557 -7.6195e-05 -0.00080005 -0.00053336 2.5525e+05 2024-05-08 03:04:08,747 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.131505 Performance: 59.848 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:04:21,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 90.361 -23909 9903.6 -33812 -33812 -0.00055241 -0.00034288 -0.00015239 2.5545e+05 2024-05-08 03:04:35,944 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.131668 Performance: 59.851 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 03:04:46,388 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 88.273 -24090 9674.9 -33764 -33764 -0.00044288 -0.00079052 -0.00049527 2.557e+05 2024-05-08 03:05:01,771 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.135030 Performance: 59.857 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 03:05:11,133 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 89.272 -23927 9784.3 -33712 -33712 -0.00040955 -0.00036193 -0.000781 2.5594e+05 2024-05-08 03:05:26,098 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.135257 Performance: 59.865 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 03:06:05,894 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 90.97 -23727 9970.5 -33697 -33697 -0.00055241 -0.00053336 -0.00068575 2.5618e+05 2024-05-08 03:06:20,242 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.141666 Performance: 59.818 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 03:06:39,282 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 91.01 -23680 9974.8 -33655 -33655 -0.00062861 3.8097e-05 -0.00019049 2.5646e+05 2024-05-08 03:06:54,623 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.153596 Performance: 59.807 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 03:07:09,172 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 90.497 -23750 9918.5 -33668 -33668 -0.00045717 -0.00049527 -0.00064766 2.5668e+05 2024-05-08 03:07:23,759 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.150389 Performance: 59.807 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 03:07:44,406 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 90.017 -23823 9866 -33689 -33689 -0.00026668 -0.00068575 -0.00032383 2.5687e+05 2024-05-08 03:07:58,485 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.145135 Performance: 59.796 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 03:08:14,423 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 90.278 -23836 9894.6 -33731 -33731 -0.00036193 -0.00049527 -0.00034288 2.5709e+05 2024-05-08 03:08:34,806 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.139795 Performance: 59.782 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 03:08:52,302 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 89.244 -23912 9781.2 -33693 -33693 -0.00034288 -0.00034288 -0.0007048 2.5737e+05 2024-05-08 03:09:07,301 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.163386 Performance: 59.775 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 03:09:25,631 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 91.159 -23565 9991.2 -33556 -33556 -0.00040002 -0.00010477 -0.00091434 2.5762e+05 2024-05-08 03:09:41,211 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.149672 Performance: 59.766 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 03:09:59,154 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 90.112 -23666 9876.4 -33543 -33543 -0.00034288 -0.00030478 -0.00045717 2.5785e+05 2024-05-08 03:10:14,864 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.148009 Performance: 59.757 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:10:37,614 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 90.535 -23975 9922.7 -33897 -33897 -0.00024763 -0.00060956 -0.00080005 2.5804e+05 2024-05-08 03:10:51,637 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.139017 Performance: 59.742 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:11:04,447 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 91.147 -23742 9989.8 -33732 -33732 -0.00044764 -0.00041907 -0.00051431 2.5827e+05 2024-05-08 03:11:18,478 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.148744 Performance: 59.746 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:11:44,011 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 90.605 -23935 9930.4 -33866 -33866 -0.00059051 -0.0007048 -0.0007048 2.5855e+05 2024-05-08 03:11:58,445 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.142725 Performance: 59.726 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 03:12:14,835 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 90.955 -23767 9968.7 -33736 -33736 -0.00045717 -0.00062861 -0.00053336 2.5883e+05 2024-05-08 03:12:28,549 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.144109 Performance: 59.723 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 03:12:38,915 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 90.961 -23781 9969.4 -33750 -33750 -0.00059051 -0.00040002 -0.00064766 2.5905e+05 2024-05-08 03:12:53,648 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.130538 Performance: 59.730 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:13:02,945 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 91.806 -23697 10062 -33760 -33760 -0.0007048 -0.00013334 -0.00045717 2.5929e+05 2024-05-08 03:13:18,132 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.142943 Performance: 59.739 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:13:31,043 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 89.94 -23929 9857.5 -33786 -33786 -0.00036193 -0.00059051 -0.00027621 2.5949e+05 2024-05-08 03:13:47,605 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.134722 Performance: 59.738 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:13:55,300 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 89.632 -23791 9823.8 -33615 -33615 -0.00038097 -0.00062861 -0.00069052 2.5977e+05 2024-05-08 03:14:10,770 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.136366 Performance: 59.748 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:14:22,213 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 90.782 -23588 9949.8 -33538 -33538 -0.00075242 -0.0007048 -0.00062861 2.6003e+05 2024-05-08 03:14:37,999 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.153035 Performance: 59.752 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:14:58,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 88.531 -23957 9703.1 -33660 -33660 -0.00041907 -0.00065718 -0.00068575 2.6021e+05 2024-05-08 03:15:11,833 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.140151 Performance: 59.742 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:15:32,926 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 90.285 -23750 9895.4 -33645 -33645 -0.00044764 -0.00087624 -0.00055241 2.6044e+05 2024-05-08 03:15:46,823 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.145102 Performance: 59.731 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:16:06,402 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 91.077 -23608 9982.2 -33590 -33590 -0.00027621 7.6195e-05 -0.00015239 2.6066e+05 2024-05-08 03:16:29,622 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.130699 Performance: 59.706 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 03:16:44,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 89.296 -23861 9787 -33648 -33648 -0.00020001 -0.00045717 -0.00057146 2.6085e+05 2024-05-08 03:16:58,496 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.145396 Performance: 59.706 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 03:17:05,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 90.201 -23857 9886.2 -33743 -33743 -0.0006667 -0.00041907 -0.00080957 2.6108e+05 2024-05-08 03:17:21,014 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.157169 Performance: 59.718 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 03:17:29,966 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 89.677 -23786 9828.7 -33615 -33615 -0.00041907 -0.00041907 -0.00057146 2.6127e+05 2024-05-08 03:17:44,679 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.152484 Performance: 59.727 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 03:17:57,600 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 89.134 -24002 9769.2 -33772 -33772 -0.00015239 -0.00060956 -0.00072385 2.6148e+05 2024-05-08 03:18:11,274 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.144576 Performance: 59.732 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:18:42,096 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 89.743 -23818 9836 -33654 -33654 -0.00038097 -0.00049527 -3.8097e-05 2.617e+05 2024-05-08 03:18:57,479 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.156828 Performance: 59.700 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 03:19:22,984 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 89.108 -23807 9766.4 -33573 -33573 -0.00067147 -0.00049527 -0.00033335 2.6194e+05 2024-05-08 03:19:36,684 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.132835 Performance: 59.681 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 03:20:20,118 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 90.459 -23697 9914.4 -33611 -33611 -0.00032383 -0.00057146 -9.5243e-05 2.6221e+05 2024-05-08 03:20:36,194 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.154922 Performance: 59.625 ns/day 0.403 hours/ns 3.451 steps/s 2024-05-08 03:21:15,160 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 90.769 -23855 9948.4 -33804 -33804 -0.00068575 -0.00079528 -0.00046669 2.6242e+05 2024-05-08 03:21:29,824 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.139385 Performance: 59.580 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 03:21:56,492 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 89.696 -23782 9830.8 -33613 -33613 -0.00060956 -0.00041907 -0.00040955 2.6267e+05 2024-05-08 03:22:11,312 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.141345 Performance: 59.557 ns/day 0.403 hours/ns 3.447 steps/s 2024-05-08 03:22:43,316 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 90.862 -23889 9958.5 -33848 -33848 -0.00072385 -7.6195e-05 -0.00068575 2.6288e+05 2024-05-08 03:22:58,158 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.163175 Performance: 59.525 ns/day 0.403 hours/ns 3.445 steps/s 2024-05-08 03:23:22,831 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 90.461 -23762 9914.6 -33676 -33676 -0.00059051 -0.00057146 -0.0007429 2.6313e+05 2024-05-08 03:23:38,186 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.137904 Performance: 59.505 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 03:23:52,217 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 90.6 -23779 9929.8 -33709 -33709 -0.00041907 -0.00060956 -0.00049527 2.634e+05 2024-05-08 03:24:14,777 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.156684 Performance: 59.491 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 03:24:23,967 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 89.895 -23887 9852.6 -33740 -33740 -0.00034288 -0.00013334 -0.00045717 2.6366e+05 2024-05-08 03:24:38,737 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.151606 Performance: 59.500 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 03:24:48,766 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 89.953 -24041 9859 -33900 -33900 9.5243e-05 -0.00020001 -0.00064766 2.6385e+05 2024-05-08 03:25:02,341 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.139186 Performance: 59.510 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 03:25:13,989 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 89.384 -24162 9796.6 -33959 -33959 -0.000781 -0.00020954 -0.00019049 2.6404e+05 2024-05-08 03:25:28,824 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.138019 Performance: 59.515 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 03:25:34,646 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 89.992 -23925 9863.2 -33788 -33788 -0.00026668 -0.0003143 -0.00053336 2.6428e+05 2024-05-08 03:25:48,514 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.130535 Performance: 59.532 ns/day 0.403 hours/ns 3.445 steps/s 2024-05-08 03:25:55,288 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 90.966 -23789 9970 -33759 -33759 -0.00038097 -0.00086672 -0.00034288 2.6455e+05 2024-05-08 03:26:10,586 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.131034 Performance: 59.544 ns/day 0.403 hours/ns 3.446 steps/s 2024-05-08 03:26:17,008 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 90.398 -23815 9907.7 -33722 -33722 -0.00026668 -0.00060956 -0.00041907 2.6477e+05 2024-05-08 03:26:31,254 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.153935 Performance: 59.559 ns/day 0.403 hours/ns 3.447 steps/s 2024-05-08 03:26:36,948 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 90.896 -23895 9962.3 -33857 -33857 -0.00059051 -0.00022858 -0.00057146 2.65e+05 2024-05-08 03:26:51,699 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.145467 Performance: 59.575 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 03:26:58,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 91.18 -23807 9993.4 -33801 -33801 -0.00047622 -0.00054289 -0.00041907 2.6524e+05 2024-05-08 03:27:13,571 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.137681 Performance: 59.588 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 03:27:19,243 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 89.133 -23754 9769.1 -33523 -33523 -0.00037145 -0.00026668 -0.00022858 2.6552e+05 2024-05-08 03:27:34,638 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.141678 Performance: 59.602 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 03:27:39,764 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 90.337 -23933 9901 -33834 -33834 -0.00049527 -0.00059051 -0.0007048 2.6569e+05 2024-05-08 03:27:54,342 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.155125 Performance: 59.619 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 03:28:00,989 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 89.554 -24132 9815.2 -33948 -33948 -0.00034288 -0.00038097 -0.00064766 2.6591e+05 2024-05-08 03:28:17,195 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.155695 Performance: 59.630 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 03:28:24,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 89.451 -24034 9803.9 -33838 -33838 -0.00072385 -0.00072385 -0.00038097 2.6614e+05 2024-05-08 03:28:38,787 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.146743 Performance: 59.643 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 03:28:45,706 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 91.148 -23859 9989.9 -33849 -33849 -0.00049527 -0.00083814 -0.00037145 2.6639e+05 2024-05-08 03:29:00,497 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.149900 Performance: 59.656 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 03:29:06,649 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 90.525 -23927 9921.7 -33849 -33849 -0.00017144 -0.00030478 -0.00033811 2.6661e+05 2024-05-08 03:29:21,439 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.144184 Performance: 59.671 ns/day 0.402 hours/ns 3.453 steps/s 2024-05-08 03:29:27,312 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 88.816 -24090 9734.3 -33824 -33824 -0.00011429 -0.000781 -0.00021906 2.6686e+05 2024-05-08 03:29:42,200 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.129635 Performance: 59.686 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 03:29:50,186 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 89.738 -24140 9835.4 -33975 -33975 -0.00038097 -0.00083814 -0.00060956 2.6704e+05 2024-05-08 03:30:06,093 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.134264 Performance: 59.695 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 03:30:14,160 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 90.223 -23716 9888.6 -33604 -33604 -0.00036193 -0.00038097 -0.00083814 2.6732e+05 2024-05-08 03:30:30,650 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.167895 Performance: 59.703 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 03:30:37,732 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 89.924 -23952 9855.8 -33808 -33808 -0.00049527 -0.00047622 -0.00080005 2.6752e+05 2024-05-08 03:30:51,027 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.135431 Performance: 59.718 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 03:30:58,474 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 90.822 -23647 9954.2 -33601 -33601 -3.8097e-05 -0.00041907 -0.00080005 2.6777e+05 2024-05-08 03:31:13,227 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.156387 Performance: 59.730 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 03:31:19,785 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 90.746 -23766 9945.9 -33712 -33712 -0.00038097 -0.00053336 -0.00043812 2.6799e+05 2024-05-08 03:31:33,178 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.143054 Performance: 59.746 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:31:40,317 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 90.185 -23547 9884.4 -33431 -33431 -0.00047622 -0.00045717 -0.00038097 2.6825e+05 2024-05-08 03:31:54,665 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.151307 Performance: 59.760 ns/day 0.402 hours/ns 3.458 steps/s 2024-05-08 03:32:02,030 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 90.466 -23877 9915.2 -33792 -33792 -0.00045717 -0.00072385 -0.00022858 2.6843e+05 2024-05-08 03:32:15,728 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.153017 Performance: 59.774 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 03:32:22,762 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 90.638 -23758 9934 -33692 -33692 -0.00060956 -0.00057146 -0.00076195 2.6865e+05 2024-05-08 03:32:37,874 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.135066 Performance: 59.786 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 03:32:57,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 88.503 -24106 9700.1 -33806 -33806 -0.00045717 -0.00072385 -0.00040002 2.6887e+05 2024-05-08 03:33:11,863 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.154075 Performance: 59.777 ns/day 0.401 hours/ns 3.459 steps/s 2024-05-08 03:33:20,904 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 89.035 -23964 9758.3 -33722 -33722 -0.00019049 -0.00079052 -0.00083814 2.6912e+05 2024-05-08 03:33:35,232 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.160345 Performance: 59.787 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 03:33:43,524 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 90.497 -23888 9918.6 -33807 -33807 -0.00034288 -0.00024763 -0.00068575 2.6934e+05 2024-05-08 03:33:58,150 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.158381 Performance: 59.797 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 03:34:05,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 89.655 -23827 9826.3 -33653 -33653 -0.00019049 -0.00045717 -0.00030478 2.6956e+05 2024-05-08 03:34:19,751 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.143869 Performance: 59.810 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 03:34:27,312 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 89.416 -23936 9800.1 -33736 -33736 -0.00036193 -0.00067147 -0.00044764 2.6977e+05 2024-05-08 03:34:42,036 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.135212 Performance: 59.822 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 03:34:48,714 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 88.353 -24016 9683.6 -33699 -33699 -0.00045717 -0.00034288 -0.00068575 2.7005e+05 2024-05-08 03:35:03,209 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.147198 Performance: 59.836 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:35:11,578 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 90.782 -23596 9949.8 -33546 -33546 -0.00038097 0 -0.00075242 2.7025e+05 2024-05-08 03:35:25,404 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.132474 Performance: 59.848 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 03:35:33,221 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 90.477 -23848 9916.3 -33764 -33764 -0.00011429 -0.00075719 -0.00081909 2.7048e+05 2024-05-08 03:35:48,537 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.152076 Performance: 59.858 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 03:35:55,042 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 91.952 -23529 10078 -33607 -33607 -7.6195e-05 -0.00069528 -0.00038097 2.7073e+05 2024-05-08 03:36:10,685 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.153668 Performance: 59.870 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 03:36:18,102 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 90.318 -23873 9898.9 -33772 -33772 -0.00028573 -0.0007048 -0.00050003 2.7092e+05 2024-05-08 03:36:33,029 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.148567 Performance: 59.882 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 03:36:39,024 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 89.755 -23861 9837.3 -33698 -33698 -0.00053336 -0.00041907 -0.00060003 2.7117e+05 2024-05-08 03:36:53,513 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.148112 Performance: 59.897 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 03:37:00,404 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 89.099 -24001 9765.4 -33767 -33767 -0.00067623 -0.00030478 -0.00088576 2.714e+05 2024-05-08 03:37:14,359 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.141165 Performance: 59.911 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 03:37:22,241 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 89.971 -23874 9861 -33735 -33735 1.9049e-05 -0.0004286 -0.00022858 2.7159e+05 2024-05-08 03:37:37,182 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.155905 Performance: 59.922 ns/day 0.401 hours/ns 3.468 steps/s 2024-05-08 03:37:47,082 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 88.21 -24077 9668 -33745 -33745 -0.00068099 -0.00053336 -0.00030478 2.7183e+05 2024-05-08 03:38:01,423 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.144218 Performance: 59.930 ns/day 0.400 hours/ns 3.468 steps/s 2024-05-08 03:38:14,965 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 90.035 -23772 9867.9 -33640 -33640 -0.0007048 -0.00033335 -0.00053336 2.7203e+05 2024-05-08 03:38:30,398 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.151446 Performance: 59.930 ns/day 0.400 hours/ns 3.468 steps/s 2024-05-08 03:38:36,988 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 90.744 -23679 9945.7 -33625 -33625 -0.00062861 -0.00038097 -0.00050479 2.7224e+05 2024-05-08 03:38:52,503 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.153949 Performance: 59.942 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 03:39:00,806 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 92.025 -23667 10086 -33753 -33753 -0.00080005 -0.00045241 -0.00019049 2.7247e+05 2024-05-08 03:39:14,670 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.137403 Performance: 59.953 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 03:39:21,597 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 91.61 -23808 10041 -33848 -33848 -0.00026668 -0.00045717 -0.00060956 2.7272e+05 2024-05-08 03:39:36,878 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.147809 Performance: 59.965 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 03:39:45,145 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 88.721 -24012 9724 -33736 -33736 -0.00062861 -0.00022858 -0.00060956 2.7297e+05 2024-05-08 03:39:59,248 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.138582 Performance: 59.977 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:40:06,837 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 90.422 -23823 9910.3 -33733 -33733 -0.00038097 -0.00062861 -0.00072385 2.7322e+05 2024-05-08 03:40:22,308 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.158451 Performance: 59.987 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:40:44,310 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 88.048 -24068 9650.1 -33718 -33718 -0.00019049 -0.00019049 -0.00064766 2.7345e+05 2024-05-08 03:40:58,691 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.155293 Performance: 59.973 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:41:10,685 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 89.51 -24074 9810.4 -33884 -33884 -0.00038097 -0.000781 -0.00040002 2.7367e+05 2024-05-08 03:41:24,364 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.144089 Performance: 59.979 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:41:41,720 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 89.626 -23981 9823.1 -33804 -33804 -0.00043812 -0.00068575 -0.00057146 2.7393e+05 2024-05-08 03:41:56,943 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.137750 Performance: 59.972 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:42:13,442 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 89.132 -24070 9768.9 -33839 -33839 -0.00059051 -0.0003143 -0.00022858 2.7415e+05 2024-05-08 03:42:28,023 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.130181 Performance: 59.968 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 03:42:38,500 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 90.659 -23842 9936.3 -33778 -33778 -0.00022858 -0.00011429 -0.00032383 2.7438e+05 2024-05-08 03:42:52,964 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.136987 Performance: 59.975 ns/day 0.400 hours/ns 3.471 steps/s 2024-05-08 03:42:59,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 89.885 -24024 9851.5 -33875 -33875 -0.00053336 -0.00053336 -0.00053336 2.7457e+05 2024-05-08 03:43:14,368 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.132611 Performance: 59.988 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 03:43:23,826 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 89.554 -24182 9815.2 -33997 -33997 1.9049e-05 -0.00045717 -0.00030478 2.7479e+05 2024-05-08 03:43:38,601 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.128379 Performance: 59.996 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 03:43:49,676 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 91.375 -23895 10015 -33910 -33910 -0.00055241 -0.00045717 -0.00076195 2.7498e+05 2024-05-08 03:44:04,281 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.136727 Performance: 60.002 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 03:44:14,122 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 90.388 -23683 9906.6 -33590 -33590 -0.00051431 -0.00087624 -0.00062861 2.7523e+05 2024-05-08 03:44:28,236 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.138944 Performance: 60.010 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 03:44:37,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 89.381 -24182 9796.2 -33978 -33978 -0.00057146 -0.0007048 -0.00049527 2.7542e+05 2024-05-08 03:44:52,423 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.142796 Performance: 60.018 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 03:45:00,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 89.594 -24006 9819.6 -33825 -33825 -0.00038097 -3.8097e-05 -0.00047622 2.7567e+05 2024-05-08 03:45:15,446 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.144703 Performance: 60.029 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 03:45:22,655 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 90.204 -23758 9886.5 -33644 -33644 -0.00064766 -0.00068575 -0.00032383 2.7594e+05 2024-05-08 03:45:36,282 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.148581 Performance: 60.043 ns/day 0.400 hours/ns 3.475 steps/s 2024-05-08 03:45:47,725 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 89.618 -23891 9822.3 -33713 -33713 -0.000781 -0.00049527 -0.00057146 2.7618e+05 2024-05-08 03:46:03,785 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.162987 Performance: 60.045 ns/day 0.400 hours/ns 3.475 steps/s 2024-05-08 03:46:12,356 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 89.614 -23872 9821.8 -33693 -33693 -0.00026668 -0.00091434 -0.00045717 2.7641e+05 2024-05-08 03:46:27,623 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.146259 Performance: 60.054 ns/day 0.400 hours/ns 3.475 steps/s 2024-05-08 03:46:34,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 89.324 -23941 9790 -33731 -33731 -0.00085719 -0.00060956 -0.00068575 2.7664e+05 2024-05-08 03:46:49,546 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.155097 Performance: 60.066 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:46:59,158 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 91.041 -23780 9978.2 -33758 -33758 -0.00022858 -0.00015239 -7.6195e-05 2.7689e+05 2024-05-08 03:47:14,372 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.158744 Performance: 60.072 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:47:23,526 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 89.809 -24004 9843.1 -33847 -33847 -0.00057146 -0.00021906 -0.00012382 2.771e+05 2024-05-08 03:47:38,349 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.151115 Performance: 60.081 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 03:47:43,027 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 91.557 -23657 10035 -33692 -33692 -0.00053336 -3.8097e-05 -0.00053336 2.7739e+05 2024-05-08 03:47:59,336 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.157137 Performance: 60.095 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:48:06,698 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 90.755 -23875 9946.9 -33822 -33822 -0.000781 -9.5243e-05 -0.00057146 2.7762e+05 2024-05-08 03:48:20,313 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.129365 Performance: 60.108 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:48:28,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 90.418 -23862 9910 -33772 -33772 -0.00043812 0 -0.00068575 2.7786e+05 2024-05-08 03:48:43,109 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.147835 Performance: 60.119 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:49:10,541 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 90.933 -23563 9966.4 -33529 -33529 -0.00058099 -0.00059051 -0.00051431 2.7812e+05 2024-05-08 03:49:33,814 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.130598 Performance: 60.080 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 03:49:42,805 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 89.359 -24026 9793.9 -33820 -33820 -0.00043812 -0.00053336 -0.00076195 2.7832e+05 2024-05-08 03:49:57,407 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.134065 Performance: 60.089 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 03:50:26,616 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 90.079 -23858 9872.8 -33730 -33730 -0.00053336 -0.00011429 -0.00029525 2.7857e+05 2024-05-08 03:50:41,813 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.143060 Performance: 60.062 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:50:54,604 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 90.514 -24134 9920.5 -34054 -34054 -0.00026668 -0.000781 -5.7146e-05 2.7878e+05 2024-05-08 03:51:10,033 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.144299 Performance: 60.063 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:51:19,244 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 89.859 -24037 9848.7 -33886 -33886 -0.00073337 -0.00057146 -0.00045717 2.7905e+05 2024-05-08 03:51:34,630 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.135995 Performance: 60.070 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:51:45,556 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 88.41 -24150 9689.8 -33840 -33840 -0.00030478 -0.00064766 -0.00060956 2.793e+05 2024-05-08 03:52:00,761 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.153167 Performance: 60.075 ns/day 0.400 hours/ns 3.477 steps/s 2024-05-08 03:52:12,876 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 89.839 -23932 9846.5 -33778 -33778 -3.8097e-05 -0.00045717 -0.00068575 2.7958e+05 2024-05-08 03:52:30,149 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.141671 Performance: 60.074 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:52:43,990 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 90.07 -24044 9871.8 -33916 -33916 -0.00045717 -0.00043336 -0.00019049 2.798e+05 2024-05-08 03:52:59,127 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.137726 Performance: 60.073 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:53:11,697 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 89.648 -24103 9825.6 -33928 -33928 -0.00041907 -0.00072385 -0.0007048 2.8008e+05 2024-05-08 03:53:33,794 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.153415 Performance: 60.063 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:53:44,641 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 89.524 -23838 9811.9 -33650 -33650 -0.00038097 -0.00045717 -0.00049527 2.8032e+05 2024-05-08 03:53:58,692 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.140125 Performance: 60.070 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 03:54:03,069 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 91.164 -23715 9991.7 -33707 -33707 -0.00041907 -0.00081909 -0.00068575 2.8055e+05 2024-05-08 03:54:20,808 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.145756 Performance: 60.081 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 03:54:29,345 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 89.556 -24063 9815.5 -33879 -33879 -0.00076195 -0.00081909 -0.00072385 2.8073e+05 2024-05-08 03:54:44,506 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.149059 Performance: 60.090 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 03:54:53,831 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 90.373 -23862 9905 -33767 -33767 -0.00076195 -0.0003905 -0.00053336 2.8098e+05 2024-05-08 03:55:11,222 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.140366 Performance: 60.094 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:55:22,362 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 89.733 -23800 9834.9 -33635 -33635 0 -0.00015239 -0.00041907 2.8121e+05 2024-05-08 03:55:37,561 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.143001 Performance: 60.098 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:55:49,637 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 91.13 -23739 9988 -33727 -33727 -0.00028573 -0.00040002 -0.00080005 2.8147e+05 2024-05-08 03:56:04,813 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.140361 Performance: 60.100 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:56:19,118 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 90.437 -23725 9912 -33637 -33637 -0.00011429 -0.00080005 -0.00080957 2.8169e+05 2024-05-08 03:56:33,475 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.132671 Performance: 60.100 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:56:46,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 91.573 -23885 10037 -33922 -33922 -0.00043812 -0.00020001 -0.00041907 2.8189e+05 2024-05-08 03:57:00,913 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.150512 Performance: 60.103 ns/day 0.399 hours/ns 3.478 steps/s 2024-05-08 03:57:12,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 90.906 -23712 9963.4 -33675 -33675 -0.00034288 -0.00038097 -0.00038097 2.8215e+05 2024-05-08 03:57:25,829 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.169845 Performance: 60.109 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:57:37,145 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 90.464 -23938 9915 -33853 -33853 7.6195e-05 -0.00047384 -0.00053336 2.8239e+05 2024-05-08 03:57:52,232 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.146171 Performance: 60.113 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:58:01,020 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 89.804 -23837 9842.6 -33680 -33680 -0.00047622 -0.00073337 -0.00076195 2.8263e+05 2024-05-08 03:58:14,543 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.146558 Performance: 60.124 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:58:28,833 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 91.121 -23896 9986.9 -33882 -33882 -0.00045717 -0.00045717 -0.00083814 2.8283e+05 2024-05-08 03:58:43,947 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.147547 Performance: 60.123 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:58:57,444 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 90.511 -23824 9920.1 -33744 -33744 -0.00045717 -0.00048574 -0.00055241 2.831e+05 2024-05-08 03:59:12,180 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.145717 Performance: 60.124 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 03:59:20,977 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 92.102 -23778 10095 -33873 -33873 -0.00053336 -0.00060956 -0.00059051 2.8334e+05 2024-05-08 03:59:35,790 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.173904 Performance: 60.133 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 03:59:53,850 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 89.823 -24048 9844.7 -33893 -33893 -0.00033335 -0.00019049 -0.00011429 2.8358e+05 2024-05-08 04:00:08,823 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.156868 Performance: 60.126 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 04:00:18,587 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 89.152 -24075 9771.2 -33846 -33846 -0.00017144 -0.00080005 -0.00025716 2.8384e+05 2024-05-08 04:00:32,781 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.153868 Performance: 60.134 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:00:45,382 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 90.26 -24001 9892.6 -33894 -33894 -0.00014287 -0.00057146 -0.00080005 2.8408e+05 2024-05-08 04:01:00,433 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.158077 Performance: 60.136 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:01:12,362 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 90.078 -23992 9872.7 -33865 -33865 -0.00047622 -0.00038097 -0.00015239 2.8435e+05 2024-05-08 04:01:28,308 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.168556 Performance: 60.137 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:01:40,085 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 90.005 -24090 9864.7 -33955 -33955 -0.00014287 -0.00064766 -0.00028573 2.8458e+05 2024-05-08 04:01:55,151 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.148356 Performance: 60.140 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:02:11,197 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 89.581 -24058 9818.2 -33876 -33876 -0.0004286 -0.00085719 -0.00015239 2.8481e+05 2024-05-08 04:02:25,876 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.164160 Performance: 60.137 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:02:37,461 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 89.476 -23744 9806.7 -33550 -33550 -0.00037145 -0.00050479 -7.6195e-05 2.8506e+05 2024-05-08 04:02:52,215 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.146554 Performance: 60.141 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:03:10,754 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 91.059 -23912 9980.1 -33892 -33892 -0.00053336 -0.00083814 -0.00051431 2.8523e+05 2024-05-08 04:03:25,845 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.183903 Performance: 60.133 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:03:38,462 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 90.515 -24044 9920.5 -33965 -33965 -0.00068575 -0.00044764 -0.00030478 2.8548e+05 2024-05-08 04:03:53,744 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.136059 Performance: 60.134 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:04:04,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 90.393 -23958 9907.2 -33865 -33865 -0.00062861 -0.00055241 -0.00073337 2.8567e+05 2024-05-08 04:04:19,513 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.151378 Performance: 60.139 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 04:04:29,043 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 90.375 -23888 9905.2 -33794 -33794 -0.00029525 -0.00026668 -0.00038097 2.8591e+05 2024-05-08 04:04:43,792 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.131161 Performance: 60.147 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 04:04:51,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 90.616 -23949 9931.6 -33880 -33880 -0.00043812 -0.00051431 -0.00087624 2.8613e+05 2024-05-08 04:05:06,823 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.132789 Performance: 60.157 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 04:05:14,794 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 90.039 -24070 9868.4 -33939 -33939 -0.00024763 -0.00026668 -0.00062861 2.8639e+05 2024-05-08 04:05:29,968 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.143238 Performance: 60.166 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:05:37,855 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 91.669 -23756 10047 -33803 -33803 -0.00022858 -0.00015239 -0.00053336 2.8665e+05 2024-05-08 04:05:56,428 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.142856 Performance: 60.170 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:06:06,077 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 90.055 -23769 9870.1 -33639 -33639 -0.00053336 -0.00060956 -0.00068575 2.8688e+05 2024-05-08 04:06:20,896 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.132605 Performance: 60.177 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:06:39,102 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 90.042 -23764 9868.7 -33633 -33633 -0.00040955 -0.00045717 -0.00053336 2.8709e+05 2024-05-08 04:06:58,217 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.157459 Performance: 60.163 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:07:07,107 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 87.775 -24179 9620.3 -33799 -33799 -0.00033335 -0.00034288 -8.5719e-05 2.8724e+05 2024-05-08 04:07:20,488 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.133637 Performance: 60.174 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:07:37,358 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 90.285 -23760 9895.3 -33656 -33656 -0.00051431 -0.0007048 -0.00020954 2.8748e+05 2024-05-08 04:07:52,161 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.143520 Performance: 60.168 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:08:01,027 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 90.192 -24007 9885.2 -33892 -33892 -0.00049527 -0.00019049 -0.00019049 2.8764e+05 2024-05-08 04:08:16,682 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.153019 Performance: 60.176 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 04:08:22,952 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 88.725 -23881 9724.3 -33606 -33606 -0.00060956 -9.5243e-05 -0.0007048 2.8791e+05 2024-05-08 04:08:39,479 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.134199 Performance: 60.186 ns/day 0.399 hours/ns 3.483 steps/s 2024-05-08 04:08:46,064 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 89.53 -23873 9812.6 -33686 -33686 -0.00028573 -0.00036193 -0.00068575 2.8815e+05 2024-05-08 04:09:01,015 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.156004 Performance: 60.198 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 04:09:11,503 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 88.236 -24101 9670.8 -33772 -33772 -0.00036193 -0.00030478 -0.00024763 2.8845e+05 2024-05-08 04:09:25,921 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.156648 Performance: 60.204 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 04:09:34,076 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 90.961 -23787 9969.5 -33756 -33756 -0.00045717 -0.00053336 -0.00049527 2.8866e+05 2024-05-08 04:09:49,362 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.150416 Performance: 60.213 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 04:09:58,412 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 91.809 -23805 10062 -33867 -33867 -0.00064766 -0.00080005 -0.00049527 2.8891e+05 2024-05-08 04:10:12,798 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.151548 Performance: 60.222 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 04:10:23,064 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 89.791 -23955 9841.2 -33796 -33796 -0.00043812 -0.00046193 -0.00030478 2.8911e+05 2024-05-08 04:10:38,699 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.156157 Performance: 60.227 ns/day 0.398 hours/ns 3.485 steps/s 2024-05-08 04:10:47,628 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 90.075 -23973 9872.3 -33846 -33846 -0.00060956 -0.00081433 -0.00026668 2.893e+05 2024-05-08 04:11:02,016 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.160319 Performance: 60.236 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 04:11:08,711 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 89.479 -23846 9807 -33654 -33654 0 -9.5243e-05 -0.00011429 2.8953e+05 2024-05-08 04:11:23,667 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.148903 Performance: 60.248 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:11:35,125 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 89.995 -23826 9863.6 -33690 -33690 -0.00053336 -0.00091434 -0.00015239 2.898e+05 2024-05-08 04:11:48,806 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.149409 Performance: 60.254 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:11:56,806 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 89.218 -23826 9778.5 -33605 -33605 -0.00013334 -0.00059051 -0.00025716 2.9003e+05 2024-05-08 04:12:12,752 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.144770 Performance: 60.262 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:12:28,127 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 90.334 -23983 9900.7 -33883 -33883 -0.00057146 -0.00041907 -0.00060956 2.9024e+05 2024-05-08 04:12:47,893 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.153502 Performance: 60.251 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:13:06,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 90.456 -23769 9914.1 -33683 -33683 -0.00038097 -0.00068575 -0.00045717 2.9048e+05 2024-05-08 04:13:21,877 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.148554 Performance: 60.242 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 04:13:40,082 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 89.103 -23954 9765.8 -33720 -33720 -0.00045717 -0.00091434 -0.0007048 2.9071e+05 2024-05-08 04:13:53,662 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.144065 Performance: 60.237 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 04:14:16,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 90.608 -23823 9930.7 -33753 -33753 -0.00038097 -0.00041907 -0.00057146 2.9094e+05 2024-05-08 04:14:31,732 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.155030 Performance: 60.221 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 04:14:44,544 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 91.06 -23813 9980.3 -33794 -33794 0.00030478 -0.00026668 -0.00022858 2.9119e+05 2024-05-08 04:14:59,853 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.146965 Performance: 60.222 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 04:15:08,451 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 89.426 -23971 9801.2 -33772 -33772 -0.00015239 -0.00082862 -0.00036193 2.9145e+05 2024-05-08 04:15:23,784 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.157246 Performance: 60.230 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 04:15:29,622 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 89.989 -23762 9862.9 -33625 -33625 -0.00049527 -0.00056194 -0.00025716 2.917e+05 2024-05-08 04:15:45,600 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.151640 Performance: 60.241 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 04:15:53,068 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 89.051 -23995 9760.1 -33755 -33755 -0.00061908 -0.00045717 -0.0003905 2.9191e+05 2024-05-08 04:16:07,647 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.154026 Performance: 60.253 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:16:18,944 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 89.992 -23970 9863.2 -33833 -33833 -0.00043812 -0.00073337 -0.00076195 2.9211e+05 2024-05-08 04:16:34,648 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.143380 Performance: 60.255 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:16:42,013 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 90.287 -23405 9895.5 -33301 -33301 -0.00037621 -0.00060956 -0.00022858 2.9239e+05 2024-05-08 04:16:59,188 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.146612 Performance: 60.262 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 04:17:06,996 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 89.32 -23938 9789.6 -33727 -33727 -0.00040002 -0.00060956 -0.00034288 2.9263e+05 2024-05-08 04:17:21,448 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.142038 Performance: 60.273 ns/day 0.398 hours/ns 3.488 steps/s 2024-05-08 04:17:27,782 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 89.897 -23882 9852.8 -33734 -33734 -0.00069528 -0.00089529 -0.00015239 2.9285e+05 2024-05-08 04:17:45,359 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.148258 Performance: 60.281 ns/day 0.398 hours/ns 3.488 steps/s 2024-05-08 04:17:56,912 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 91.035 -23802 9977.5 -33779 -33779 -5.7146e-05 -9.5243e-05 3.8097e-05 2.9307e+05 2024-05-08 04:18:11,327 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.142737 Performance: 60.285 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 04:18:17,851 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 89.983 -23907 9862.2 -33770 -33770 -0.00022858 -0.0003143 -0.00032383 2.9332e+05 2024-05-08 04:18:35,111 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.138476 Performance: 60.294 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 04:18:43,735 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 89.643 -23850 9824.9 -33675 -33675 -0.00060956 -0.00045717 -0.00024763 2.9357e+05 2024-05-08 04:18:58,703 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.161755 Performance: 60.302 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:19:07,338 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 89.7 -23838 9831.2 -33669 -33669 6.667e-05 -9.5243e-05 -0.00057146 2.9375e+05 2024-05-08 04:19:21,477 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.155541 Performance: 60.312 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:19:29,815 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 92.187 -23779 10104 -33883 -33883 -0.00017144 -0.00041907 -0.00024763 2.9397e+05 2024-05-08 04:19:45,652 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.148493 Performance: 60.319 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 04:20:08,697 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 90.18 -23913 9883.8 -33797 -33797 -0.00040955 -0.00032383 -0.00011429 2.9422e+05 2024-05-08 04:20:22,419 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.162870 Performance: 60.306 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:20:38,664 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 89.879 -23872 9850.9 -33723 -33723 -0.00048574 -0.00068575 -0.00041907 2.9445e+05 2024-05-08 04:20:53,800 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.145983 Performance: 60.301 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:21:04,230 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 89.552 -23878 9815 -33693 -33693 9.5243e-05 -0.0007429 -0.00049527 2.9472e+05 2024-05-08 04:21:19,639 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.149913 Performance: 60.306 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:21:30,122 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 90.38 -23666 9905.8 -33572 -33572 -0.00019049 -0.00030478 -0.00080005 2.9498e+05 2024-05-08 04:21:44,034 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.147568 Performance: 60.313 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:22:00,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 91.179 -23921 9993.4 -33915 -33915 -0.00051431 -0.00072385 -0.00049527 2.9517e+05 2024-05-08 04:22:16,457 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.150187 Performance: 60.307 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:22:32,986 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 90.508 -23792 9919.8 -33712 -33712 -0.0006667 -0.00079052 -0.00056194 2.9538e+05 2024-05-08 04:22:47,158 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.131140 Performance: 60.303 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:22:58,816 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 90.773 -23666 9948.8 -33615 -33615 -0.00038097 -0.00068575 -0.00034288 2.9563e+05 2024-05-08 04:23:12,778 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.136510 Performance: 60.308 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:23:21,449 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 90.778 -23841 9949.3 -33790 -33790 -0.00026668 -0.00036193 -0.00056194 2.9581e+05 2024-05-08 04:23:37,170 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.143151 Performance: 60.315 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 04:23:48,631 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 90.77 -23768 9948.5 -33717 -33717 -0.00076195 1.9049e-05 -0.00072385 2.9605e+05 2024-05-08 04:24:02,191 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.135583 Performance: 60.321 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 04:24:17,127 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 90.512 -23738 9920.2 -33659 -33659 -0.00068575 -0.00083814 -0.0007048 2.9625e+05 2024-05-08 04:24:31,335 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.164782 Performance: 60.321 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 04:24:42,500 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 89.624 -23952 9822.9 -33775 -33775 -0.00025716 -0.00026668 -0.00057146 2.9648e+05 2024-05-08 04:24:56,845 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.156565 Performance: 60.326 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 04:25:05,474 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 88.578 -24227 9708.2 -33935 -33935 -0.00045717 -0.0007429 -0.00044764 2.9671e+05 2024-05-08 04:25:20,552 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.152829 Performance: 60.334 ns/day 0.398 hours/ns 3.492 steps/s 2024-05-08 04:25:28,787 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 90.645 -23891 9934.9 -33826 -33826 -0.00053336 -0.00017144 -0.0007048 2.9695e+05 2024-05-08 04:25:43,536 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.166242 Performance: 60.343 ns/day 0.398 hours/ns 3.492 steps/s 2024-05-08 04:25:55,085 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 90.197 -23829 9885.7 -33715 -33715 -0.00038097 -0.00060956 -0.00068575 2.9723e+05 2024-05-08 04:26:09,925 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.141015 Performance: 60.347 ns/day 0.398 hours/ns 3.492 steps/s 2024-05-08 04:26:20,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 90.931 -23694 9966.1 -33660 -33660 -0.00026668 -0.00030478 -0.00032383 2.9745e+05 2024-05-08 04:26:36,256 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.144889 Performance: 60.351 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 04:26:45,789 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 90.416 -23781 9909.7 -33690 -33690 -0.00053336 -0.00026668 -0.00028097 2.9768e+05 2024-05-08 04:26:59,698 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.147721 Performance: 60.359 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 04:27:08,666 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 90.444 -23863 9912.8 -33776 -33776 -0.00033335 -0.00096196 -0.00068575 2.9786e+05 2024-05-08 04:27:23,029 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.139774 Performance: 60.368 ns/day 0.398 hours/ns 3.494 steps/s 2024-05-08 04:27:31,714 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 90.138 -24100 9879.3 -33979 -33979 -0.00055241 -0.00047622 -0.00030478 2.9812e+05 2024-05-08 04:27:46,537 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.149386 Performance: 60.377 ns/day 0.398 hours/ns 3.494 steps/s 2024-05-08 04:27:52,468 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 91.156 -24067 9990.8 -34058 -34058 -0.00045717 -0.00046669 -0.00041907 2.9834e+05 2024-05-08 04:28:09,559 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.149151 Performance: 60.386 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 04:28:19,040 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 90.322 -24016 9899.4 -33915 -33915 -0.00056194 -1.9049e-05 -0.00041907 2.9858e+05 2024-05-08 04:28:34,247 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.143804 Performance: 60.392 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 04:28:42,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 88.718 -24047 9723.6 -33770 -33770 -0.0003524 -0.00019525 -0.00062861 2.9885e+05 2024-05-08 04:28:58,783 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.142691 Performance: 60.399 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 04:29:07,961 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 90.073 -23802 9872.2 -33674 -33674 -0.0004905 -0.00036193 -0.0007048 2.9911e+05 2024-05-08 04:29:22,859 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.140686 Performance: 60.406 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 04:29:30,830 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 90.65 -23861 9935.4 -33797 -33797 -0.00026668 -0.00010477 -0.00059051 2.9932e+05 2024-05-08 04:29:46,342 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.148943 Performance: 60.415 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 04:29:57,102 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 90.81 -23614 9952.9 -33567 -33567 -0.00041907 -0.00022858 -0.00034288 2.9958e+05 2024-05-08 04:30:12,344 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.147465 Performance: 60.419 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 04:30:19,162 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 89.379 -23860 9796.1 -33656 -33656 -0.00047622 -0.00062861 -0.00040002 2.9979e+05 2024-05-08 04:30:34,985 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.139537 Performance: 60.429 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 04:30:50,770 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 90.058 -23876 9870.5 -33746 -33746 -0.00053336 -0.00034288 -0.00049527 3.0004e+05 2024-05-08 04:31:05,651 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.139949 Performance: 60.426 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 04:31:13,727 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 91.391 -23611 10017 -33628 -33628 -0.00020954 -0.00079528 -0.00032383 3.0026e+05 2024-05-08 04:31:28,543 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.137300 Performance: 60.435 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 04:31:38,418 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 89.329 -23915 9790.6 -33706 -33706 -0.00037145 -0.00046669 -0.0006667 3.0048e+05 2024-05-08 04:31:52,419 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.131473 Performance: 60.443 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 04:32:01,480 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 89.537 -23963 9813.3 -33776 -33776 -0.00041907 -0.00032383 -0.00060956 3.0067e+05 2024-05-08 04:32:15,409 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.130236 Performance: 60.452 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 04:32:25,800 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 88.75 -24019 9727.1 -33746 -33746 -0.00067623 -0.00036193 -0.00049527 3.0092e+05 2024-05-08 04:32:41,232 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.149960 Performance: 60.456 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:32:48,585 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 90.544 -23898 9923.7 -33821 -33821 -0.00045717 -0.00051431 -0.00080005 3.0111e+05 2024-05-08 04:33:03,824 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.148998 Performance: 60.466 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:33:13,178 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 89.595 -23786 9819.7 -33606 -33606 -0.00059051 -0.00055241 -0.00054289 3.0136e+05 2024-05-08 04:33:28,688 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.154644 Performance: 60.472 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:33:36,644 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 89.198 -23870 9776.2 -33646 -33646 -0.00049527 -0.00053336 -0.0004286 3.0159e+05 2024-05-08 04:33:51,924 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.164149 Performance: 60.481 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:34:04,298 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 90.103 -24056 9875.4 -33931 -33931 -0.00049527 -0.00079052 -0.00068575 3.0174e+05 2024-05-08 04:34:19,859 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.152411 Performance: 60.482 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:34:26,541 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 90.22 -23915 9888.2 -33803 -33803 -0.00059051 -7.6195e-05 -0.0007429 3.0205e+05 2024-05-08 04:34:41,141 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.152942 Performance: 60.494 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:34:46,834 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 89.462 -24134 9805.1 -33939 -33939 -0.00043812 -0.00057146 -0.00034288 3.0221e+05 2024-05-08 04:35:06,115 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.153650 Performance: 60.500 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:35:26,186 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 89.111 -23976 9766.7 -33743 -33743 -0.0003905 -0.00076195 -0.00059051 3.0247e+05 2024-05-08 04:35:45,256 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.127591 Performance: 60.482 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:36:16,330 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 89.865 -24133 9849.3 -33982 -33982 -0.00041907 -0.00083814 -0.00021906 3.0267e+05 2024-05-08 04:36:34,925 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.161723 Performance: 60.448 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 04:36:47,375 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 91.418 -24078 10019 -34097 -34097 -0.00047622 -0.00040002 -0.00049527 3.0289e+05 2024-05-08 04:37:01,024 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.130692 Performance: 60.452 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 04:37:12,509 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 89.988 -23890 9862.8 -33753 -33753 -0.00076195 -0.00038097 -0.00050479 3.0316e+05 2024-05-08 04:37:28,349 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.143907 Performance: 60.454 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:37:37,220 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 89.213 -24240 9777.9 -34018 -34018 -0.00026668 -0.00057146 -0.0007429 3.0337e+05 2024-05-08 04:37:52,559 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.151450 Performance: 60.461 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:38:02,125 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 89.708 -23942 9832.1 -33774 -33774 -0.00055241 -0.00062861 -0.00015239 3.0362e+05 2024-05-08 04:38:17,420 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.144731 Performance: 60.467 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:38:36,947 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 90.844 -23577 9956.6 -33534 -33534 -0.00034288 -0.00036193 -0.00018096 3.039e+05 2024-05-08 04:38:52,697 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.129855 Performance: 60.456 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:39:05,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 89.715 -23858 9832.9 -33691 -33691 -0.0002524 -0.00049527 -0.000781 3.0413e+05 2024-05-08 04:39:23,318 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.141212 Performance: 60.453 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 04:39:31,794 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 90.725 -23771 9943.6 -33714 -33714 -0.00068575 -0.00022858 -0.00064766 3.0435e+05 2024-05-08 04:39:46,356 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.143645 Performance: 60.462 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:39:57,256 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 90.414 -23766 9909.5 -33675 -33675 -0.00059051 -0.00034288 -0.00026668 3.0461e+05 2024-05-08 04:40:12,494 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.158323 Performance: 60.466 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:40:24,397 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 90.309 -23697 9898 -33595 -33595 -0.00043812 -0.00052384 -0.00069528 3.0484e+05 2024-05-08 04:40:39,015 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.144459 Performance: 60.469 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 04:40:52,101 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 91.138 -23797 9988.8 -33786 -33786 -0.00032383 -0.00030002 -0.00045717 3.0509e+05 2024-05-08 04:41:05,555 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.134381 Performance: 60.473 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:41:12,762 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 90.172 -23774 9882.9 -33657 -33657 -0.00047622 -0.00059051 -0.00011429 3.0534e+05 2024-05-08 04:41:28,518 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.127898 Performance: 60.482 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:41:41,265 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 90.62 -23842 9932 -33774 -33774 0.00015239 -0.00053336 -0.00030478 3.0557e+05 2024-05-08 04:41:56,228 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.147076 Performance: 60.483 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 04:42:05,342 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 89.118 -24048 9767.5 -33815 -33815 -0.00059051 -0.00068575 -0.00038097 3.0576e+05 2024-05-08 04:42:20,562 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.147156 Performance: 60.490 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:42:30,799 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 89.569 -24145 9816.8 -33962 -33962 -0.00038097 -0.00011429 -0.00060956 3.06e+05 2024-05-08 04:42:47,306 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.149952 Performance: 60.493 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:42:57,718 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 89.478 -23935 9806.9 -33742 -33742 -0.00057146 -0.00018096 -0.00080005 3.0629e+05 2024-05-08 04:43:13,259 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.128466 Performance: 60.497 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:43:27,290 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 90.261 -24018 9892.8 -33910 -33910 -0.00053336 -0.000781 -3.8097e-05 3.0649e+05 2024-05-08 04:43:42,677 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.147874 Performance: 60.496 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:43:50,320 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 89.534 -23975 9813.1 -33788 -33788 -0.00032383 -0.00080005 -0.00019049 3.0672e+05 2024-05-08 04:44:05,093 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.157375 Performance: 60.506 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 04:44:12,025 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 89.692 -23791 9830.4 -33621 -33621 -0.00049527 -0.00060956 -0.00079052 3.0698e+05 2024-05-08 04:44:29,172 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.146700 Performance: 60.513 ns/day 0.397 hours/ns 3.502 steps/s 2024-05-08 04:44:40,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 90.06 -23835 9870.7 -33706 -33706 -0.00034288 -0.00014287 -0.00019525 3.072e+05 2024-05-08 04:44:55,676 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.151972 Performance: 60.516 ns/day 0.397 hours/ns 3.502 steps/s 2024-05-08 04:45:03,920 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 90.335 -23953 9900.8 -33853 -33853 -0.00072385 -0.00083814 -0.00062861 3.0742e+05 2024-05-08 04:45:17,267 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.144073 Performance: 60.527 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 04:45:31,596 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 90.233 -23640 9889.6 -33530 -33530 -0.00030478 -0.00087624 -0.00049527 3.0768e+05 2024-05-08 04:45:45,421 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.133308 Performance: 60.528 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 04:45:51,876 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 90.758 -23791 9947.2 -33738 -33738 -0.00024763 -0.000781 -0.00023811 3.0786e+05 2024-05-08 04:46:05,951 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.147806 Performance: 60.541 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 04:46:29,078 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 88.787 -24132 9731.2 -33863 -33863 -0.00033335 -0.00022858 -0.00077147 3.081e+05 2024-05-08 04:46:43,461 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.135636 Performance: 60.526 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 04:46:50,410 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 89.355 -23888 9793.4 -33681 -33681 -0.0002524 -0.00043812 -0.00093339 3.0831e+05 2024-05-08 04:47:05,416 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.141221 Performance: 60.537 ns/day 0.396 hours/ns 3.503 steps/s 2024-05-08 04:47:13,142 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 89.911 -23951 9854.4 -33806 -33806 -0.00053336 -0.00049527 -0.00056194 3.0856e+05 2024-05-08 04:47:29,341 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.133890 Performance: 60.544 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 04:47:38,654 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 90.643 -23627 9934.5 -33561 -33561 -0.00030478 -0.00032383 -0.0007429 3.0884e+05 2024-05-08 04:47:54,145 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.139288 Performance: 60.550 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 04:48:02,932 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 91.199 -23647 9995.5 -33642 -33642 -0.00015239 -0.00051431 -0.0007048 3.0906e+05 2024-05-08 04:48:18,061 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.140228 Performance: 60.558 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 04:48:29,328 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 90.107 -23506 9875.8 -33382 -33382 -0.00052384 -0.00026668 -0.00081909 3.093e+05 2024-05-08 04:48:45,063 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.152588 Performance: 60.560 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 04:48:53,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 90.278 -23718 9894.6 -33613 -33613 -6.667e-05 -0.00049527 -0.00072385 3.0952e+05 2024-05-08 04:49:08,572 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.141359 Performance: 60.568 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 04:49:15,274 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 91.419 -23562 10020 -33582 -33582 -0.00038097 -0.00026668 -0.0006667 3.0976e+05 2024-05-08 04:49:30,014 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.155276 Performance: 60.580 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 04:49:39,904 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 88.53 -23850 9703 -33553 -33553 -0.00043812 -0.00032859 -0.00019049 3.1001e+05 2024-05-08 04:49:54,642 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.153971 Performance: 60.586 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 04:50:01,724 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 89.433 -23935 9802 -33737 -33737 -0.00041907 -0.00059051 -0.00045717 3.1024e+05 2024-05-08 04:50:16,132 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.148794 Performance: 60.597 ns/day 0.396 hours/ns 3.507 steps/s 2024-05-08 04:50:23,688 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 90.482 -23740 9916.9 -33657 -33657 -0.00043812 -0.00040002 -0.00046193 3.1047e+05 2024-05-08 04:50:39,465 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.149680 Performance: 60.605 ns/day 0.396 hours/ns 3.507 steps/s 2024-05-08 04:50:44,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 89.43 -24150 9801.6 -33952 -33952 -0.00049527 -0.00028573 -0.00043812 3.1067e+05 2024-05-08 04:51:00,697 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.151859 Performance: 60.617 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 04:51:08,644 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 91.037 -23767 9977.7 -33745 -33745 0.00011429 -0.00038097 -0.00091434 3.1099e+05 2024-05-08 04:51:22,960 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.160642 Performance: 60.627 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 04:51:34,109 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 89.439 -24057 9802.7 -33860 -33860 -0.00019049 -0.00041907 -0.00068575 3.1116e+05 2024-05-08 04:51:48,620 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.155763 Performance: 60.631 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 04:51:57,349 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 90.741 -23818 9945.4 -33763 -33763 -0.00041907 -0.00030478 -0.00068575 3.1135e+05 2024-05-08 04:52:12,062 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.151401 Performance: 60.639 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 04:52:22,191 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 90.933 -23907 9966.4 -33873 -33873 -0.00057146 -0.00057146 -0.00076195 3.1157e+05 2024-05-08 04:52:37,220 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.153061 Performance: 60.645 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 04:52:53,547 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 90.209 -23899 9887 -33786 -33786 -0.00030478 -0.00040002 -0.00053336 3.1177e+05 2024-05-08 04:53:08,677 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.152079 Performance: 60.640 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 04:53:17,364 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 90.121 -23937 9877.4 -33815 -33815 -0.00045717 -0.00020954 -0.00038097 3.1199e+05 2024-05-08 04:53:32,043 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.146690 Performance: 60.648 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 04:53:39,473 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 89.929 -24000 9856.3 -33857 -33857 -0.00038097 -4.7622e-06 -0.00063337 3.1219e+05 2024-05-08 04:53:54,937 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.150790 Performance: 60.657 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 04:54:03,240 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 90.634 -23724 9933.6 -33658 -33658 -0.00038097 -0.00024763 -0.00026668 3.1247e+05 2024-05-08 04:54:18,059 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.144415 Performance: 60.666 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 04:54:25,882 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 89.344 -24105 9792.2 -33897 -33897 -0.00043812 -0.00030478 -0.00068575 3.1268e+05 2024-05-08 04:54:40,938 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.140042 Performance: 60.674 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 04:54:56,772 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 89.205 -23793 9777 -33570 -33570 -0.00062861 -3.8097e-05 -0.00053336 3.1294e+05 2024-05-08 04:55:10,075 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.143359 Performance: 60.673 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 04:55:19,163 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 90.065 -24046 9871.2 -33917 -33917 -0.00056194 8.5719e-05 -0.00088576 3.1313e+05 2024-05-08 04:55:33,913 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.139781 Performance: 60.681 ns/day 0.396 hours/ns 3.512 steps/s 2024-05-08 04:55:41,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 91.393 -23918 10017 -33935 -33935 -0.00047622 -0.0004286 -0.00015239 3.1337e+05 2024-05-08 04:55:55,253 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.138658 Performance: 60.692 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 04:56:01,297 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 89.892 -23873 9852.3 -33725 -33725 -0.0007048 -0.00028573 -0.00011429 3.1363e+05 2024-05-08 04:56:17,501 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.154505 Performance: 60.702 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 04:56:25,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 90.531 -23865 9922.3 -33788 -33788 -0.00045717 -0.00060003 -0.00040955 3.1385e+05 2024-05-08 04:56:39,280 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.129973 Performance: 60.712 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 04:56:49,530 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 90.741 -24071 9945.3 -34017 -34017 -0.00038097 -0.00026668 -0.00053336 3.1406e+05 2024-05-08 04:57:04,098 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.148435 Performance: 60.718 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 04:57:16,519 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 90.261 -24002 9892.7 -33895 -33895 -0.00043812 -0.00049527 -0.00054289 3.1429e+05 2024-05-08 04:57:31,261 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.149865 Performance: 60.720 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 04:57:38,086 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 89.737 -24008 9835.2 -33843 -33843 -0.00042383 -0.00065718 -0.00050479 3.1453e+05 2024-05-08 04:57:53,217 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.143188 Performance: 60.731 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 04:58:02,476 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 89.589 -23888 9819.1 -33707 -33707 -0.00038574 -0.000781 -7.6195e-05 3.148e+05 2024-05-08 04:58:17,856 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.157111 Performance: 60.737 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 04:58:24,945 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 88.727 -24164 9724.6 -33889 -33889 -0.00023811 -0.00062861 -0.00072385 3.1501e+05 2024-05-08 04:58:40,115 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.159908 Performance: 60.746 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 04:58:48,701 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 89.122 -24068 9767.9 -33836 -33836 -0.00038097 -0.00011429 -0.00019049 3.1524e+05 2024-05-08 04:59:04,271 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.163588 Performance: 60.753 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 04:59:11,611 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 89.389 -23676 9797.2 -33473 -33473 -0.00032383 -0.0007429 -0.00055241 3.1552e+05 2024-05-08 04:59:27,064 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.155013 Performance: 60.762 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 04:59:38,005 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 90.291 -23803 9896 -33698 -33698 0.0003143 -0.00018096 -0.00041907 3.1569e+05 2024-05-08 04:59:52,774 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.146983 Performance: 60.766 ns/day 0.395 hours/ns 3.517 steps/s 2024-05-08 05:00:01,837 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 89.561 -24076 9816 -33892 -33892 -0.00049527 -0.00017144 -3.8097e-05 3.1592e+05 2024-05-08 05:00:16,062 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.135815 Performance: 60.774 ns/day 0.395 hours/ns 3.517 steps/s 2024-05-08 05:00:24,710 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 89.023 -23913 9757 -33670 -33670 -0.00032383 -0.00069528 -0.00048574 3.1618e+05 2024-05-08 05:00:39,658 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.148024 Performance: 60.782 ns/day 0.395 hours/ns 3.517 steps/s 2024-05-08 05:00:46,780 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 91.763 -23651 10057 -33708 -33708 -0.00072385 -0.00064766 -0.00068575 3.1639e+05 2024-05-08 05:01:02,718 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.155902 Performance: 60.791 ns/day 0.395 hours/ns 3.518 steps/s 2024-05-08 05:01:10,478 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 88.862 -23947 9739.4 -33686 -33686 -0.00034288 -0.00057146 -0.00011429 3.1663e+05 2024-05-08 05:01:25,795 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.189156 Performance: 60.799 ns/day 0.395 hours/ns 3.518 steps/s 2024-05-08 05:01:35,698 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 90.506 -23623 9919.6 -33542 -33542 -0.00041907 -0.00055241 -0.00030478 3.169e+05 2024-05-08 05:01:51,521 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.155416 Performance: 60.803 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 05:02:00,051 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 89.662 -23993 9827.1 -33820 -33820 -0.00041907 -0.00050479 -0.00061432 3.1709e+05 2024-05-08 05:02:14,955 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.141025 Performance: 60.811 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 05:02:22,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 90.108 -23969 9875.9 -33845 -33845 -0.00072385 -0.00026668 -0.00020954 3.1733e+05 2024-05-08 05:02:37,501 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.142401 Performance: 60.820 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 05:02:49,535 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 89 -23894 9754.5 -33649 -33649 -0.0006667 -0.00065718 -0.00049527 3.176e+05 2024-05-08 05:03:12,045 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.146857 Performance: 60.811 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 05:03:20,477 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 90.365 -23917 9904.1 -33821 -33821 -0.00057146 -0.00064289 -0.00022858 3.1779e+05 2024-05-08 05:03:34,697 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.156270 Performance: 60.820 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 05:03:39,393 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 90.805 -23578 9952.3 -33530 -33530 -0.00062861 -0.00034288 -0.00046669 3.1807e+05 2024-05-08 05:03:55,958 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.129133 Performance: 60.831 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 05:04:03,483 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 90.395 -23801 9907.4 -33708 -33708 -0.00031907 -0.0007048 -0.00016191 3.1826e+05 2024-05-08 05:04:18,471 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.149980 Performance: 60.840 ns/day 0.394 hours/ns 3.521 steps/s 2024-05-08 05:04:26,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 90.972 -23785 9970.6 -33756 -33756 -0.00045717 -0.00011429 -0.00036193 3.1849e+05 2024-05-08 05:04:40,231 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.133334 Performance: 60.850 ns/day 0.394 hours/ns 3.521 steps/s 2024-05-08 05:04:49,018 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 89.553 -24073 9815.2 -33889 -33889 -0.00060003 -0.00043812 -0.00034288 3.1867e+05 2024-05-08 05:05:07,483 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.145157 Performance: 60.852 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 05:05:15,753 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 89.22 -23737 9778.6 -33515 -33515 -0.00015239 -0.00062861 -0.0003524 3.1897e+05 2024-05-08 05:05:31,372 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.150330 Performance: 60.859 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 05:05:41,383 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 89.977 -23850 9861.5 -33712 -33712 -0.00053336 -0.00017144 -0.00072385 3.1918e+05 2024-05-08 05:05:58,269 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.158391 Performance: 60.862 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 05:06:06,866 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 90.237 -23886 9890.1 -33776 -33776 -7.6195e-05 -0.000781 -0.00041907 3.1944e+05 2024-05-08 05:06:22,211 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.148646 Performance: 60.869 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 05:06:29,174 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 89.361 -23797 9794.1 -33591 -33591 -0.00022858 -0.00072385 -0.00053336 3.1972e+05 2024-05-08 05:06:44,121 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.153440 Performance: 60.879 ns/day 0.394 hours/ns 3.523 steps/s 2024-05-08 05:06:53,119 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 91.4 -23833 10018 -33850 -33850 -0.00043812 -0.00058099 -0.00068575 3.1993e+05 2024-05-08 05:07:08,401 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.156957 Performance: 60.885 ns/day 0.394 hours/ns 3.523 steps/s 2024-05-08 05:07:15,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 90.388 -23746 9906.6 -33653 -33653 -0.00034288 -0.0007048 -0.00023811 3.2019e+05 2024-05-08 05:07:30,861 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.148265 Performance: 60.894 ns/day 0.394 hours/ns 3.524 steps/s 2024-05-08 05:07:43,915 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 89.983 -23714 9862.2 -33577 -33577 -0.00054289 -0.00022858 -0.00080005 3.2042e+05 2024-05-08 05:07:58,997 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.146582 Performance: 60.895 ns/day 0.394 hours/ns 3.524 steps/s 2024-05-08 05:08:06,125 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 91.255 -23540 10002 -33541 -33541 -0.00062861 -0.00076195 -0.00048574 3.2066e+05 2024-05-08 05:08:21,537 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.157889 Performance: 60.904 ns/day 0.394 hours/ns 3.525 steps/s 2024-05-08 05:08:27,531 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 90.055 -23896 9870.1 -33766 -33766 -0.00024763 -0.00049527 -0.00062861 3.2085e+05 2024-05-08 05:08:42,595 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.142487 Performance: 60.915 ns/day 0.394 hours/ns 3.525 steps/s 2024-05-08 05:08:49,278 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 90.815 -23677 9953.5 -33630 -33630 -0.0003143 -0.00057146 -0.00028573 3.2112e+05 2024-05-08 05:09:03,379 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.132175 Performance: 60.927 ns/day 0.394 hours/ns 3.526 steps/s 2024-05-08 05:09:12,823 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 92.542 -23600 10143 -33743 -33743 -0.00037145 -0.00057146 -0.0007048 3.2138e+05 2024-05-08 05:09:26,661 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.145882 Performance: 60.935 ns/day 0.394 hours/ns 3.526 steps/s 2024-05-08 05:09:33,877 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 91.76 -23815 10057 -33872 -33872 -0.00053813 -0.00013334 -0.00038097 3.2163e+05 2024-05-08 05:09:48,744 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.152814 Performance: 60.945 ns/day 0.394 hours/ns 3.527 steps/s 2024-05-08 05:09:56,425 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 88.681 -23933 9719.5 -33652 -33652 -0.00057146 -7.6195e-05 -0.00056194 3.2186e+05 2024-05-08 05:10:11,319 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.149313 Performance: 60.954 ns/day 0.394 hours/ns 3.527 steps/s 2024-05-08 05:10:16,020 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 88.992 -24057 9753.7 -33811 -33811 -0.00072385 -0.00038097 -0.00056194 3.221e+05 2024-05-08 05:10:33,678 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.143582 Performance: 60.963 ns/day 0.394 hours/ns 3.528 steps/s 2024-05-08 05:10:53,584 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 90.83 -23771 9955.1 -33726 -33726 -0.0004286 -0.0007429 -9.0481e-05 3.2235e+05 2024-05-08 05:11:08,880 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.148411 Performance: 60.952 ns/day 0.394 hours/ns 3.527 steps/s 2024-05-08 05:11:15,458 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 91.13 -23708 9988 -33696 -33696 -0.00044764 -0.00034288 -0.00059051 3.226e+05 2024-05-08 05:11:30,708 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.136949 Performance: 60.962 ns/day 0.394 hours/ns 3.528 steps/s 2024-05-08 05:11:39,668 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 90.06 -24052 9870.7 -33922 -33922 -0.00048574 -0.0006667 -0.00034288 3.2279e+05 2024-05-08 05:11:54,587 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.137446 Performance: 60.969 ns/day 0.394 hours/ns 3.528 steps/s 2024-05-08 05:12:04,828 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 90.285 -24014 9895.4 -33909 -33909 -0.00056194 -0.00068575 -0.00030478 3.2303e+05 2024-05-08 05:12:18,946 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.151571 Performance: 60.976 ns/day 0.394 hours/ns 3.529 steps/s 2024-05-08 05:12:37,554 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 89.69 -24010 9830.1 -33840 -33840 -0.00030478 -0.00065718 -0.00044764 3.2324e+05 2024-05-08 05:12:52,162 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.149657 Performance: 60.968 ns/day 0.394 hours/ns 3.528 steps/s 2024-05-08 05:12:58,866 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 89.875 -23868 9850.4 -33718 -33718 -0.00026668 -0.00055241 -0.00034288 3.2351e+05 2024-05-08 05:13:13,711 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.151317 Performance: 60.979 ns/day 0.394 hours/ns 3.529 steps/s 2024-05-08 05:13:20,630 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 91.081 -23886 9982.6 -33869 -33869 -0.00049527 -0.00094291 -0.00060956 3.2376e+05 2024-05-08 05:13:34,568 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.141630 Performance: 60.990 ns/day 0.394 hours/ns 3.530 steps/s 2024-05-08 05:13:39,992 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 89.61 -24002 9821.4 -33823 -33823 -0.00067623 -0.00087624 -0.00028573 3.2402e+05 2024-05-08 05:13:57,385 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.161561 Performance: 60.999 ns/day 0.393 hours/ns 3.530 steps/s 2024-05-08 05:14:06,133 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 90.076 -24028 9872.4 -33901 -33901 -0.00045717 -0.00055241 -0.00085719 3.2424e+05 2024-05-08 05:14:20,731 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.154678 Performance: 61.006 ns/day 0.393 hours/ns 3.530 steps/s 2024-05-08 05:14:28,001 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 89.335 -23926 9791.2 -33717 -33717 -0.00034288 -0.00051431 -0.00051431 3.2446e+05 2024-05-08 05:14:42,433 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.142726 Performance: 61.017 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:14:50,741 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 90.346 -23953 9902 -33855 -33855 -0.00061432 -0.00059051 -0.00028573 3.2466e+05 2024-05-08 05:15:04,478 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.128643 Performance: 61.026 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:15:30,082 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 89.499 -24079 9809.2 -33888 -33888 -0.00026668 2.3811e-05 -0.0003143 3.249e+05 2024-05-08 05:15:45,087 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.153647 Performance: 61.007 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:15:54,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 90.017 -24233 9866 -34099 -34099 -0.00030478 -0.00081909 -0.00071433 3.2513e+05 2024-05-08 05:16:09,085 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.152345 Performance: 61.014 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:16:15,114 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 89.339 -23852 9791.6 -33644 -33644 -0.00036193 -0.00080005 -0.0006048 3.2538e+05 2024-05-08 05:16:29,855 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.158434 Performance: 61.026 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:16:36,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 91.627 -23851 10042 -33894 -33894 -0.0007048 -0.00083814 -0.00072385 3.256e+05 2024-05-08 05:16:51,416 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.151190 Performance: 61.036 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:16:58,742 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 88.692 -24060 9720.7 -33781 -33781 -0.00061908 -0.00013334 -0.00059051 3.2585e+05 2024-05-08 05:17:13,575 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.147778 Performance: 61.046 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 05:17:23,665 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 89.551 -23903 9814.9 -33718 -33718 -0.00052384 -0.00053336 -0.00059051 3.2607e+05 2024-05-08 05:17:37,696 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.133068 Performance: 61.052 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 05:17:41,945 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 89.7 -23911 9831.2 -33742 -33742 -0.00064766 -0.00053336 -0.00073337 3.2632e+05 2024-05-08 05:17:59,646 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.140599 Performance: 61.062 ns/day 0.393 hours/ns 3.534 steps/s 2024-05-08 05:18:39,663 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 89.976 -23953 9861.5 -33814 -33814 -0.00045717 -0.00022858 -0.0007048 3.2656e+05 2024-05-08 05:18:55,560 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.141269 Performance: 61.019 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:19:14,696 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 89.69 -24017 9830.1 -33848 -33848 -0.00038097 -0.0006667 -0.00076195 3.268e+05 2024-05-08 05:19:28,513 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.135017 Performance: 61.012 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:19:42,212 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 89.952 -24029 9858.9 -33888 -33888 -0.00045717 -0.00026668 -0.00026668 3.2705e+05 2024-05-08 05:19:56,980 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.143256 Performance: 61.012 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:20:06,245 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 90.88 -23772 9960.6 -33732 -33732 -0.00041907 -0.0006667 -0.00053336 3.2728e+05 2024-05-08 05:20:20,609 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.136420 Performance: 61.019 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:20:32,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 90.783 -23889 9949.9 -33839 -33839 -0.00051431 -0.00036193 -0.00060003 3.2748e+05 2024-05-08 05:20:47,139 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.146546 Performance: 61.022 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 05:20:52,766 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 89.938 -23975 9857.4 -33833 -33833 -0.0004286 -0.00026668 -0.00083814 3.2774e+05 2024-05-08 05:21:10,104 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.144348 Performance: 61.030 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:21:18,176 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 89.574 -23749 9817.4 -33566 -33566 -0.0003905 -0.00047622 -0.00080481 3.2802e+05 2024-05-08 05:21:33,319 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.140608 Performance: 61.038 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:21:46,515 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 89.958 -23846 9859.5 -33705 -33705 0.00013334 -0.00041907 -0.000781 3.2823e+05 2024-05-08 05:22:02,569 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.136787 Performance: 61.037 ns/day 0.393 hours/ns 3.532 steps/s 2024-05-08 05:22:11,371 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 90.326 -23860 9899.8 -33760 -33760 -0.00040002 -0.00041907 -0.00034288 3.2847e+05 2024-05-08 05:22:24,907 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.131035 Performance: 61.046 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 05:22:37,871 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 89.637 -23964 9824.4 -33789 -33789 -0.00041907 -0.00041907 -0.00015239 3.2872e+05 2024-05-08 05:22:52,225 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.136506 Performance: 61.047 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 05:22:57,193 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 89.919 -23921 9855.2 -33777 -33777 -0.00049527 -4.286e-05 -3.8097e-05 3.2892e+05 2024-05-08 05:23:14,018 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.150458 Performance: 61.057 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 05:23:20,104 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 89.678 -24062 9828.8 -33891 -33891 -0.00050003 -0.00072385 -0.00060956 3.2916e+05 2024-05-08 05:23:35,236 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.144543 Performance: 61.068 ns/day 0.393 hours/ns 3.534 steps/s 2024-05-08 05:23:41,576 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 90.378 -23904 9905.6 -33810 -33810 -0.0004286 -0.00050955 -0.00072385 3.2938e+05 2024-05-08 05:23:56,485 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.150469 Performance: 61.079 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 05:24:03,051 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 89.949 -23970 9858.6 -33829 -33829 -0.00041907 -0.0006667 -0.00030478 3.2955e+05 2024-05-08 05:24:25,249 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.143404 Performance: 61.078 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 05:24:34,604 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 89.869 -23876 9849.8 -33726 -33726 -0.00053336 -0.00050479 -0.00041907 3.2982e+05 2024-05-08 05:24:49,178 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.135899 Performance: 61.085 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 05:24:56,502 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 90.13 -23746 9878.4 -33624 -33624 -0.00059051 -0.00028573 -0.00045717 3.3003e+05 2024-05-08 05:25:12,120 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.143121 Performance: 61.093 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 05:25:18,160 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 90.088 -23896 9873.7 -33770 -33770 -0.00030478 -0.00064766 -0.00087624 3.3024e+05 2024-05-08 05:25:32,980 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.151267 Performance: 61.104 ns/day 0.393 hours/ns 3.536 steps/s 2024-05-08 05:25:39,433 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 90.847 -23983 9956.9 -33940 -33940 -0.00067623 -0.00040002 -0.00040955 3.3048e+05 2024-05-08 05:25:54,857 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.139522 Performance: 61.114 ns/day 0.393 hours/ns 3.537 steps/s 2024-05-08 05:26:00,475 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 90.23 -23869 9889.4 -33758 -33758 -0.00019049 -0.00049527 -7.6195e-05 3.3072e+05 2024-05-08 05:26:17,023 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.148880 Performance: 61.123 ns/day 0.393 hours/ns 3.537 steps/s 2024-05-08 05:26:24,534 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 90.835 -23813 9955.6 -33768 -33768 -0.00056194 -0.00054289 -0.00080005 3.3095e+05 2024-05-08 05:26:38,966 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.143263 Performance: 61.133 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 05:26:49,118 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 90.89 -24030 9961.7 -33991 -33991 -0.00057146 -0.00089529 -0.00045717 3.3117e+05 2024-05-08 05:27:02,706 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.142036 Performance: 61.140 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 05:27:08,352 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 90.969 -23651 9970.3 -33621 -33621 9.5243e-06 -0.00088576 -0.00030478 3.3146e+05 2024-05-08 05:27:23,642 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.140733 Performance: 61.151 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 05:27:28,298 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 91.028 -23785 9976.8 -33762 -33762 -0.00038097 -0.00061908 -0.00053336 3.3171e+05 2024-05-08 05:27:49,158 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.151490 Performance: 61.155 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 05:27:56,279 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 90.159 -23782 9881.5 -33663 -33663 -0.00028573 -0.00069052 -0.00047622 3.3197e+05 2024-05-08 05:28:10,636 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.142165 Performance: 61.165 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 05:28:16,514 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 90.893 -23932 9961.9 -33894 -33894 -0.00033335 -0.00076195 -0.00080005 3.3218e+05 2024-05-08 05:28:33,230 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.133600 Performance: 61.174 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 05:28:40,559 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 89.64 -23917 9824.7 -33742 -33742 -0.00022382 -0.00060956 -0.00055241 3.3239e+05 2024-05-08 05:28:56,462 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.134646 Performance: 61.181 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 05:29:03,260 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 90.259 -23891 9892.5 -33783 -33783 -0.00049527 -0.00068575 -0.00038097 3.3266e+05 2024-05-08 05:29:20,983 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.148701 Performance: 61.187 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 05:29:37,074 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 90.855 -23959 9957.8 -33917 -33917 -0.00060956 -0.00059051 -9.5243e-05 3.3287e+05 2024-05-08 05:29:52,559 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.153429 Performance: 61.182 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 05:30:00,735 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 88.952 -24216 9749.3 -33965 -33965 -0.00055241 -0.00054289 -0.00015239 3.331e+05 2024-05-08 05:30:15,447 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.153998 Performance: 61.190 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 05:30:24,963 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 88.593 -23839 9709.9 -33549 -33549 -0.00038097 -0.00059051 -0.00034288 3.3341e+05 2024-05-08 05:30:39,715 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.144036 Performance: 61.196 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 05:30:46,989 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 90.13 -23895 9878.4 -33774 -33774 -0.00026668 -3.8097e-05 -0.00060956 3.3362e+05 2024-05-08 05:31:02,114 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.157177 Performance: 61.205 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 05:31:08,437 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 90.906 -23936 9963.4 -33899 -33899 -0.00055241 -0.00045717 -0.00062861 3.3387e+05 2024-05-08 05:31:21,975 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.132748 Performance: 61.218 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 05:31:30,186 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 90.454 -23824 9913.8 -33738 -33738 -0.00034288 -0.00026668 -0.00041907 3.3411e+05 2024-05-08 05:31:45,417 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.150165 Performance: 61.225 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 05:31:53,681 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 89.197 -24005 9776.1 -33781 -33781 -5.7146e-05 -0.00045717 -0.00053336 3.3427e+05 2024-05-08 05:32:08,005 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.137597 Performance: 61.233 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 05:32:24,940 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 90.361 -23970 9903.7 -33874 -33874 -0.00030478 -0.000781 -0.00062861 3.3453e+05 2024-05-08 05:32:40,221 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.148046 Performance: 61.227 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 05:32:46,486 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 90.648 -23939 9935.1 -33874 -33874 -0.00038097 -0.00022858 -0.00038097 3.3472e+05 2024-05-08 05:33:03,660 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.142880 Performance: 61.235 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 05:33:12,890 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 91.256 -23800 10002 -33802 -33802 -0.00057146 -0.00047622 -0.00059051 3.3497e+05 2024-05-08 05:33:28,172 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.156069 Performance: 61.240 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 05:33:35,141 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 89.593 -23914 9819.5 -33734 -33734 -0.00057146 -0.00060956 -0.00076195 3.3519e+05 2024-05-08 05:33:49,574 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.145451 Performance: 61.250 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:33:59,098 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 89.985 -24185 9862.4 -34048 -34048 -0.0004286 -0.00049527 -0.00053336 3.3541e+05 2024-05-08 05:34:13,629 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.135582 Performance: 61.257 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:34:28,961 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 89.748 -23760 9836.5 -33596 -33596 -0.00046669 -0.00018096 -0.00019049 3.3567e+05 2024-05-08 05:34:42,934 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.132737 Performance: 61.255 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:35:00,251 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 90.315 -23867 9898.6 -33765 -33765 -0.00043812 -0.00072385 -0.00050479 3.359e+05 2024-05-08 05:35:14,976 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.139216 Performance: 61.249 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:35:24,760 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 91.225 -23688 9998.4 -33687 -33687 -0.00041907 -0.00053336 -0.00072385 3.3614e+05 2024-05-08 05:35:39,481 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.143054 Performance: 61.255 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:35:48,172 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 90.286 -23961 9895.5 -33857 -33857 -0.00049527 -0.00035002 -0.00017144 3.3634e+05 2024-05-08 05:36:03,638 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.148181 Performance: 61.261 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:36:11,187 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 90.96 -23862 9969.3 -33832 -33832 -0.00043336 -0.00076195 -0.00038097 3.3657e+05 2024-05-08 05:36:26,149 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.149664 Performance: 61.270 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 05:36:34,480 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 90.523 -23814 9921.4 -33736 -33736 -0.00019049 -9.5243e-05 -0.00051431 3.3682e+05 2024-05-08 05:36:49,055 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.148127 Performance: 61.278 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 05:37:12,865 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 89.899 -23998 9853.1 -33851 -33851 -0.00044764 -0.00057146 -8.5719e-05 3.3706e+05 2024-05-08 05:37:31,193 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.152604 Performance: 61.257 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:37:41,748 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 89.208 -24052 9777.3 -33829 -33829 -0.00053336 -0.00058099 -0.00038097 3.3728e+05 2024-05-08 05:37:55,994 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.138283 Performance: 61.262 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 05:38:04,678 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 90.409 -23795 9909 -33704 -33704 -0.00057622 -0.00054289 -0.00052384 3.3753e+05 2024-05-08 05:38:21,025 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.140084 Performance: 61.266 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 05:38:27,013 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 89.89 -24011 9852.1 -33863 -33863 -0.00036193 -0.00071433 -0.00053336 3.3777e+05 2024-05-08 05:38:41,679 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.143378 Performance: 61.278 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 05:38:48,978 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 91.235 -23816 9999.5 -33815 -33815 -0.00062861 -0.00053336 -0.00026668 3.3798e+05 2024-05-08 05:39:03,185 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.134578 Performance: 61.288 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 05:39:10,106 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 90.664 -23800 9936.9 -33737 -33737 -0.00038097 -0.00015239 -0.00068575 3.3823e+05 2024-05-08 05:39:25,380 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.142332 Performance: 61.297 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 05:39:39,729 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 89.952 -23993 9858.9 -33852 -33852 -0.00030478 -0.00080005 -0.0007048 3.3848e+05 2024-05-08 05:39:54,614 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.142554 Performance: 61.295 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 05:40:06,566 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 90.664 -23871 9936.8 -33808 -33808 -0.00053336 -0.00072385 -0.00015239 3.3871e+05 2024-05-08 05:40:21,624 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.139705 Performance: 61.297 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 05:40:27,465 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 89.465 -23704 9805.5 -33509 -33509 -0.00068575 -0.00072385 -0.0007048 3.3901e+05 2024-05-08 05:40:44,342 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.142032 Performance: 61.305 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 05:40:53,787 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 89.691 -24039 9830.2 -33869 -33869 -0.00066194 -0.00057146 -0.0007048 3.3921e+05 2024-05-08 05:41:08,625 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.145352 Performance: 61.311 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 05:41:16,596 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 90.764 -23662 9947.8 -33610 -33610 -0.00046669 -0.00026668 -0.00053813 3.3946e+05 2024-05-08 05:41:32,121 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.133578 Performance: 61.318 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 05:41:39,578 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 90.988 -23902 9972.4 -33874 -33874 -0.00041907 -0.00015239 -0.00060956 3.3969e+05 2024-05-08 05:41:54,314 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.154330 Performance: 61.327 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 05:42:01,813 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 89.215 -23862 9778.1 -33640 -33640 -0.00068575 -0.00043812 -0.00019525 3.3995e+05 2024-05-08 05:42:17,351 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.152954 Performance: 61.335 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 05:42:36,830 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 88.816 -23943 9734.4 -33677 -33677 -0.00038097 -0.00057146 -0.00022858 3.4021e+05 2024-05-08 05:42:52,285 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.129425 Performance: 61.325 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 05:43:00,430 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 91.624 -23655 10042 -33697 -33697 -0.00011429 -0.00059051 -0.00057146 3.404e+05 2024-05-08 05:43:14,154 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.135220 Performance: 61.334 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 05:43:22,977 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 89.848 -23904 9847.5 -33751 -33751 -0.00080005 -0.00041907 -0.00019049 3.4064e+05 2024-05-08 05:43:37,602 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.139824 Performance: 61.341 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 05:43:51,920 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 90.495 -23854 9918.3 -33772 -33772 -0.00069528 -0.00015239 -0.00055241 3.4084e+05 2024-05-08 05:44:07,495 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.139717 Performance: 61.338 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 05:44:16,608 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 90.937 -23790 9966.8 -33757 -33757 -0.00075242 -0.000781 -0.00026668 3.4107e+05 2024-05-08 05:44:31,420 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.135526 Performance: 61.345 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 05:44:39,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 89.85 -23885 9847.7 -33732 -33732 -0.00043812 -0.00054289 -0.00055241 3.4128e+05 2024-05-08 05:44:54,833 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.150954 Performance: 61.352 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 05:45:03,695 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 89.707 -23848 9832 -33680 -33680 -0.0004286 -0.00049527 -0.00072385 3.4151e+05 2024-05-08 05:45:18,999 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.143370 Performance: 61.358 ns/day 0.391 hours/ns 3.551 steps/s 2024-05-08 05:45:26,027 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 88.795 -23883 9732.1 -33615 -33615 -0.00065718 -0.00044764 -0.00049527 3.4173e+05 2024-05-08 05:45:41,669 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.155959 Performance: 61.366 ns/day 0.391 hours/ns 3.551 steps/s 2024-05-08 05:45:52,633 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 88.875 -24119 9740.8 -33860 -33860 -0.00057146 -0.00022858 -0.00043812 3.4191e+05 2024-05-08 05:46:07,840 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.147103 Performance: 61.369 ns/day 0.391 hours/ns 3.551 steps/s 2024-05-08 05:46:18,230 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 88.891 -23891 9742.5 -33633 -33633 -0.00026668 -0.00038097 -0.00063813 3.422e+05 2024-05-08 05:46:33,117 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.146311 Performance: 61.373 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 05:46:42,367 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 90.813 -23892 9953.3 -33845 -33845 -0.00030478 -0.00053336 -0.00041907 3.4241e+05 2024-05-08 05:46:57,216 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.144786 Performance: 61.379 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 05:47:07,514 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 90.924 -23794 9965.4 -33759 -33759 -0.00057146 -0.00057146 -0.00072385 3.4266e+05 2024-05-08 05:47:22,528 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.137370 Performance: 61.383 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 05:47:29,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 89.23 -24056 9779.7 -33836 -33836 -0.00055241 -0.00055241 -7.6195e-05 3.4287e+05 2024-05-08 05:47:48,234 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.152914 Performance: 61.387 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 05:48:02,350 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 90.764 -23584 9947.9 -33532 -33532 -0.00028573 -0.00053336 -0.00057146 3.4315e+05 2024-05-08 05:48:15,984 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.137333 Performance: 61.388 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 05:48:22,001 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 89.327 -23591 9790.4 -33382 -33382 -9.5243e-05 -0.00017144 -0.00062861 3.4337e+05 2024-05-08 05:48:39,747 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.148676 Performance: 61.394 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 05:48:49,237 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 90.681 -23802 9938.8 -33741 -33741 -0.00038097 -0.00064766 -0.00088576 3.436e+05 2024-05-08 05:49:03,878 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.151548 Performance: 61.400 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 05:49:12,835 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 89.707 -24020 9832 -33852 -33852 -0.00045717 -0.00043812 -7.6195e-05 3.4385e+05 2024-05-08 05:49:26,854 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.152496 Performance: 61.408 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 05:49:37,087 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 91.681 -23609 10048 -33658 -33658 -0.00075242 -0.00057146 -0.00062384 3.4413e+05 2024-05-08 05:49:51,613 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.151642 Performance: 61.413 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 05:50:11,714 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 88.969 -23878 9751.1 -33629 -33629 -0.00077147 -0.00045717 -0.00015239 3.4433e+05 2024-05-08 05:50:27,106 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.155529 Performance: 61.402 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 05:50:34,658 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 90.685 -23755 9939.2 -33694 -33694 -0.00033335 -0.00082862 -0.00062861 3.4458e+05 2024-05-08 05:50:50,265 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.156269 Performance: 61.409 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 05:50:56,316 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 89.216 -24028 9778.1 -33807 -33807 0.00022858 -0.00049527 -0.00068575 3.4481e+05 2024-05-08 05:51:14,302 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.168113 Performance: 61.415 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 05:51:23,935 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 90.45 -23741 9913.5 -33655 -33655 -0.00026192 -0.00036193 -0.00043812 3.4505e+05 2024-05-08 05:51:39,247 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.149418 Performance: 61.420 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 05:51:48,175 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 89.863 -23858 9849.1 -33707 -33707 -0.00040955 -0.00040002 -0.00043812 3.4527e+05 2024-05-08 05:52:03,812 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.141220 Performance: 61.425 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:52:12,247 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 90.831 -23885 9955.2 -33840 -33840 -0.00022858 -0.00022858 -0.00022858 3.4551e+05 2024-05-08 05:52:26,847 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.133164 Performance: 61.433 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:52:34,802 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 90.134 -23949 9878.8 -33828 -33828 -0.00034288 -0.000781 -0.00062861 3.4577e+05 2024-05-08 05:52:49,495 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.156524 Performance: 61.441 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:53:12,632 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 90.511 -23913 9920.1 -33833 -33833 -0.00032383 -0.00041907 -0.00063813 3.46e+05 2024-05-08 05:53:27,546 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.162573 Performance: 61.426 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:53:35,796 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 91.478 -23796 10026 -33822 -33822 -0.00068575 -0.00020954 -0.00052384 3.4624e+05 2024-05-08 05:53:49,702 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.159332 Performance: 61.435 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:54:02,368 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 90.253 -23852 9891.8 -33744 -33744 -0.00038097 -0.00017144 -0.00057146 3.4648e+05 2024-05-08 05:54:16,983 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.161646 Performance: 61.436 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:54:25,595 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 90.476 -23858 9916.2 -33774 -33774 -0.00011429 -0.00030478 -0.00064766 3.4667e+05 2024-05-08 05:54:40,389 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.153918 Performance: 61.443 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:54:49,055 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 90.396 -23794 9907.6 -33701 -33701 -0.00030478 -0.00017144 -0.0006667 3.4686e+05 2024-05-08 05:55:07,134 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.157151 Performance: 61.445 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:55:32,037 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 89.868 -23757 9849.6 -33606 -33606 -0.00053336 -0.00043336 -0.00060956 3.4708e+05 2024-05-08 05:55:46,223 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.153435 Performance: 61.429 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:55:55,277 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 89.115 -23905 9767.1 -33672 -33672 -0.00059051 -0.0006667 -0.00050479 3.4731e+05 2024-05-08 05:56:10,101 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.165316 Performance: 61.435 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 05:56:20,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 89.32 -23946 9789.6 -33736 -33736 -0.00087624 -0.0007048 -0.00013334 3.4751e+05 2024-05-08 05:56:34,174 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.145858 Performance: 61.441 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:56:43,986 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 91.73 -23695 10054 -33749 -33749 -0.00055241 -0.00043812 -0.00085719 3.4775e+05 2024-05-08 05:56:58,508 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.144022 Performance: 61.447 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:57:05,988 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 89.75 -23971 9836.7 -33808 -33808 -0.00055241 -0.000781 -0.00030478 3.4802e+05 2024-05-08 05:57:20,320 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.133372 Performance: 61.456 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:57:34,542 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 89.626 -23794 9823.1 -33617 -33617 -0.00034288 -0.00072385 -0.00028097 3.4821e+05 2024-05-08 05:57:49,182 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.146261 Performance: 61.455 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:58:00,152 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 88.459 -24272 9695.2 -33967 -33967 -0.00045717 -0.00045717 -8.5719e-05 3.4845e+05 2024-05-08 05:58:14,948 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.130843 Performance: 61.458 ns/day 0.391 hours/ns 3.557 steps/s 2024-05-08 05:58:30,103 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 89.419 -24018 9800.4 -33819 -33819 1.9049e-05 -0.00077623 -0.00076195 3.4873e+05 2024-05-08 05:58:45,310 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.151341 Performance: 61.455 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:58:53,050 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 88.924 -24149 9746.2 -33896 -33896 -0.00047622 -0.00061908 -0.00048574 3.4894e+05 2024-05-08 05:59:10,821 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.149487 Performance: 61.459 ns/day 0.391 hours/ns 3.557 steps/s 2024-05-08 05:59:26,420 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 90.494 -23788 9918.3 -33706 -33706 0.00019049 -0.00082862 -0.00079052 3.4922e+05 2024-05-08 05:59:42,167 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.142198 Performance: 61.454 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 05:59:54,613 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 89.745 -23964 9836.2 -33800 -33800 -0.00047622 -0.00043812 -0.00057146 3.494e+05 2024-05-08 06:00:10,234 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.150019 Performance: 61.454 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 06:00:18,904 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 92.393 -23665 10126 -33792 -33792 -0.00023811 -0.00060956 -0.00040002 3.4966e+05 2024-05-08 06:00:34,124 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.134301 Performance: 61.460 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 06:00:43,427 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 88.561 -24078 9706.4 -33784 -33784 8.5719e-05 -0.00045717 -0.00059051 3.4993e+05 2024-05-08 06:00:58,740 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.130994 Performance: 61.465 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 06:01:14,137 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 88.592 -24307 9709.8 -34017 -34017 -0.00022858 -0.00081909 -0.00011429 3.5009e+05 2024-05-08 06:01:28,712 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.151671 Performance: 61.463 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 06:01:35,211 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 91.335 -23530 10010 -33540 -33540 -0.00038097 -0.00017144 -0.00041431 3.504e+05 2024-05-08 06:01:50,011 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.137166 Performance: 61.473 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 06:01:57,145 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 88.817 -24129 9734.5 -33864 -33864 -0.00038097 -0.00062861 -0.00059051 3.5061e+05 2024-05-08 06:02:13,178 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.155711 Performance: 61.480 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 06:02:27,942 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 90.873 -23674 9959.8 -33633 -33633 -0.00032383 -0.00060003 -0.00030002 3.5083e+05 2024-05-08 06:02:41,156 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.129233 Performance: 61.480 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 06:02:51,932 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 89.707 -23880 9832 -33712 -33712 -0.00049527 -0.00059051 -0.00058099 3.5108e+05 2024-05-08 06:03:07,030 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.135272 Performance: 61.483 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 06:03:16,951 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 90.654 -23769 9935.8 -33705 -33705 -0.00040002 -0.0006667 6.667e-05 3.5133e+05 2024-05-08 06:03:31,829 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.130613 Performance: 61.488 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 06:03:43,393 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 89.519 -23794 9811.3 -33605 -33605 -0.00059051 -0.00053336 -0.00041907 3.5152e+05 2024-05-08 06:03:58,569 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.137149 Performance: 61.490 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 06:04:07,372 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 92.029 -23485 10086 -33571 -33571 -0.00030478 -0.0003143 -7.6195e-05 3.5182e+05 2024-05-08 06:04:22,364 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.129077 Performance: 61.496 ns/day 0.390 hours/ns 3.559 steps/s 2024-05-08 06:04:29,015 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 89.336 -23931 9791.3 -33723 -33723 -0.00053336 -0.00034288 -0.0007048 3.5201e+05 2024-05-08 06:04:47,308 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.136476 Performance: 61.501 ns/day 0.390 hours/ns 3.559 steps/s 2024-05-08 06:04:56,349 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 89.259 -23812 9782.9 -33594 -33594 -0.00050479 -0.00041907 -0.00040002 3.5225e+05 2024-05-08 06:05:12,553 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.144124 Performance: 61.505 ns/day 0.390 hours/ns 3.559 steps/s 2024-05-08 06:05:19,086 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 91.146 -23434 9989.7 -33424 -33424 -7.6195e-05 -0.0007048 -0.0007048 3.5246e+05 2024-05-08 06:05:36,233 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.161706 Performance: 61.511 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 06:05:43,641 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 90.477 -23744 9916.4 -33661 -33661 -0.00030478 -0.00021906 -0.0004286 3.5267e+05 2024-05-08 06:05:57,462 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.140040 Performance: 61.521 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 06:06:04,538 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 89.499 -23897 9809.2 -33706 -33706 -0.00076195 -0.00072385 -0.00045717 3.5292e+05 2024-05-08 06:06:21,105 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.137637 Performance: 61.528 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 06:06:29,706 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 89.822 -23892 9844.6 -33736 -33736 -0.00030478 -0.0006667 -0.00016191 3.5316e+05 2024-05-08 06:06:44,112 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.149590 Performance: 61.535 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 06:06:58,918 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 89.991 -23827 9863.2 -33691 -33691 -0.00059051 -0.00038097 -0.00060956 3.534e+05 2024-05-08 06:07:14,036 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.161673 Performance: 61.532 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 06:07:23,361 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 89.541 -23854 9813.8 -33668 -33668 -0.00034288 -0.00015239 -0.00024763 3.5361e+05 2024-05-08 06:07:38,326 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.150416 Performance: 61.538 ns/day 0.390 hours/ns 3.561 steps/s 2024-05-08 06:07:45,363 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 90.279 -23768 9894.7 -33663 -33663 -0.00053336 -0.0003143 -0.00072385 3.5385e+05 2024-05-08 06:08:00,481 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.166128 Performance: 61.546 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 06:08:10,436 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 90.961 -23820 9969.5 -33789 -33789 -0.00045717 -0.00068575 -0.00024763 3.5409e+05 2024-05-08 06:08:24,430 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.140116 Performance: 61.552 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 06:08:34,683 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 91.733 -23539 10054 -33593 -33593 -0.00055241 -0.00067147 -0.00037621 3.5431e+05 2024-05-08 06:08:50,120 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.142330 Performance: 61.556 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 06:09:04,249 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 89.232 -24153 9779.9 -33933 -33933 -0.00030478 -4.7622e-05 -0.00056194 3.5453e+05 2024-05-08 06:09:18,991 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.148698 Performance: 61.555 ns/day 0.390 hours/ns 3.562 steps/s 2024-05-08 06:09:26,798 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 87.816 -24002 9624.8 -33626 -33626 -0.00040002 -0.0007048 -0.00072385 3.5479e+05 2024-05-08 06:09:41,551 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.139167 Performance: 61.563 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:09:47,931 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 90.223 -23808 9888.5 -33696 -33696 -0.00060956 -0.00060956 -0.00015239 3.5499e+05 2024-05-08 06:10:05,495 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.131008 Performance: 61.569 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:10:19,568 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 91.467 -23764 10025 -33789 -33789 -0.00065718 -0.00051431 -0.00028573 3.5519e+05 2024-05-08 06:10:36,206 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.158926 Performance: 61.565 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:10:44,492 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 90.117 -23954 9877 -33831 -33831 -0.00041907 -7.6195e-05 -0.00060956 3.5537e+05 2024-05-08 06:10:58,434 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.150373 Performance: 61.573 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:11:06,591 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 89.88 -23864 9851 -33715 -33715 -0.00040002 -0.00064766 -0.00020954 3.5562e+05 2024-05-08 06:11:22,143 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.152731 Performance: 61.579 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:11:31,928 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 89.48 -24084 9807.1 -33891 -33891 -0.00022858 -0.00037145 -0.00015239 3.5584e+05 2024-05-08 06:11:46,561 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.148289 Performance: 61.585 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:11:57,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 89.924 -23839 9855.8 -33695 -33695 -0.00024763 -0.00040002 -0.00081909 3.5611e+05 2024-05-08 06:12:11,704 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.146744 Performance: 61.589 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:12:33,534 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 90.011 -23938 9865.4 -33804 -33804 -0.00068575 -0.00059051 -0.00053336 3.5627e+05 2024-05-08 06:12:48,708 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.154687 Performance: 61.576 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:12:56,022 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 90.656 -23775 9936 -33711 -33711 -0.00072385 -0.00076195 -0.00043812 3.5653e+05 2024-05-08 06:13:10,771 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.144802 Performance: 61.585 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:13:19,037 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 89.299 -23964 9787.2 -33751 -33751 -0.00030478 -0.00057146 -8.5719e-05 3.5678e+05 2024-05-08 06:13:35,690 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.145664 Performance: 61.589 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:13:47,199 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 89.366 -23699 9794.6 -33493 -33493 -0.00053336 -0.00043812 -0.000781 3.5703e+05 2024-05-08 06:14:02,283 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.142721 Performance: 61.591 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:14:14,288 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 90.237 -23933 9890.1 -33823 -33823 -0.00057146 -0.00060956 -0.00038097 3.5722e+05 2024-05-08 06:14:28,657 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.157244 Performance: 61.594 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:14:57,605 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 89.51 -23863 9810.4 -33674 -33674 -0.00048574 -0.00013334 -0.00048574 3.5743e+05 2024-05-08 06:15:12,369 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.146479 Performance: 61.571 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 06:15:18,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 90.819 -23902 9953.9 -33856 -33856 -0.00051431 -0.00026668 -0.00028573 3.5769e+05 2024-05-08 06:15:32,957 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.131140 Performance: 61.582 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:15:39,849 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 90.375 -24005 9905.3 -33911 -33911 -0.00041907 -0.00050479 7.6195e-05 3.5792e+05 2024-05-08 06:15:55,127 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.131689 Performance: 61.590 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:16:02,502 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 91.785 -23792 10060 -33852 -33852 -0.00053336 -0.00077147 -0.00062861 3.5817e+05 2024-05-08 06:16:18,087 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.131523 Performance: 61.598 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:16:24,487 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 88.884 -24148 9741.8 -33890 -33890 -0.00048574 -0.00064766 -0.00077147 3.5842e+05 2024-05-08 06:16:42,026 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.143792 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:16:54,617 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 91.234 -23695 9999.4 -33694 -33694 -0.00068575 -0.00053336 -0.00010477 3.5864e+05 2024-05-08 06:17:10,078 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.143389 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:17:17,459 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 89.479 -24214 9807 -34021 -34021 -0.0003524 -0.00060956 -0.00011429 3.5883e+05 2024-05-08 06:17:34,992 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.156687 Performance: 61.608 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:17:48,442 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 90.842 -23648 9956.3 -33605 -33605 -0.00053336 -0.00068575 -0.00030478 3.5915e+05 2024-05-08 06:18:03,013 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.134067 Performance: 61.608 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:18:20,006 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 90.775 -23631 9949 -33580 -33580 -0.00010477 -0.00085719 -0.00081909 3.5937e+05 2024-05-08 06:18:35,511 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.151120 Performance: 61.602 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:18:45,317 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 91.614 -23781 10041 -33822 -33822 -0.00041907 -9.5243e-05 -0.00049527 3.5959e+05 2024-05-08 06:19:01,545 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.145764 Performance: 61.604 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:19:13,352 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 89.93 -23915 9856.5 -33772 -33772 -0.00041907 -0.00080005 -0.00068575 3.5986e+05 2024-05-08 06:19:27,212 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.139968 Performance: 61.608 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:19:33,771 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 90.858 -23763 9958.1 -33721 -33721 -0.00041907 -0.00015239 -0.0005286 3.6013e+05 2024-05-08 06:19:50,973 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.150264 Performance: 61.614 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:20:03,415 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 89.953 -23952 9858.9 -33811 -33811 -0.00040002 -0.00067623 -0.00072385 3.6035e+05 2024-05-08 06:20:17,743 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.147322 Performance: 61.616 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:20:26,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 91.427 -23920 10021 -33940 -33940 -0.00049527 -0.00020001 -0.00057146 3.6058e+05 2024-05-08 06:20:41,880 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.155105 Performance: 61.621 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 06:20:52,955 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 91.035 -23955 9977.5 -33933 -33933 -0.00056194 -0.00015239 -0.00057146 3.6083e+05 2024-05-08 06:21:07,949 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.159773 Performance: 61.624 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 06:21:19,484 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 89.204 -24090 9776.9 -33867 -33867 -0.00038097 -0.00076195 -0.0003143 3.6108e+05 2024-05-08 06:21:34,284 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.151636 Performance: 61.627 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 06:21:50,091 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 90.137 -24147 9879.1 -34026 -34026 -0.00045241 -0.00060956 -0.00015239 3.613e+05 2024-05-08 06:22:05,289 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.136477 Performance: 61.622 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 06:22:32,495 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 89.427 -24017 9801.4 -33819 -33819 -0.00030954 -0.00053336 -0.00072385 3.6154e+05 2024-05-08 06:22:49,111 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.136584 Performance: 61.600 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:22:58,586 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 90.107 -23906 9875.9 -33782 -33782 -0.00068575 -0.00053336 -0.00017144 3.6177e+05 2024-05-08 06:23:15,183 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.134798 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:23:28,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 89.608 -23951 9821.2 -33773 -33773 -9.5243e-06 -0.00049527 -0.00060956 3.6202e+05 2024-05-08 06:23:43,565 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.146540 Performance: 61.602 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:23:56,674 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 90.42 -24001 9910.1 -33911 -33911 -0.00044764 -0.00028573 -0.00073814 3.6226e+05 2024-05-08 06:24:11,277 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.158055 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:24:19,890 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 90.182 -23942 9884.1 -33826 -33826 -0.00024763 -0.00038097 -0.00049527 3.6249e+05 2024-05-08 06:24:36,420 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.133117 Performance: 61.607 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:24:47,230 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 89.532 -24063 9812.9 -33876 -33876 0.00015239 -0.00048574 -0.00049527 3.627e+05 2024-05-08 06:25:03,548 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.150673 Performance: 61.608 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:25:13,551 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 90.823 -23773 9954.3 -33728 -33728 -0.00040002 -0.00065718 -0.0005667 3.6295e+05 2024-05-08 06:25:28,786 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.151077 Performance: 61.612 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:25:39,271 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 88.612 -23913 9712 -33625 -33625 -0.00019049 -0.00056194 -0.0006048 3.6318e+05 2024-05-08 06:25:53,447 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.151397 Performance: 61.617 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:26:04,586 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 89.593 -23883 9819.5 -33702 -33702 -0.00040002 -0.00058099 -0.00019049 3.6341e+05 2024-05-08 06:26:23,159 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.164051 Performance: 61.615 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:26:33,533 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 89.255 -23868 9782.4 -33650 -33650 -0.00041907 -0.00045717 -0.00080005 3.6362e+05 2024-05-08 06:26:50,124 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.166951 Performance: 61.616 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:27:04,509 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 90.208 -23837 9886.9 -33724 -33724 -0.00017144 -0.00060956 -0.00060956 3.6385e+05 2024-05-08 06:27:19,879 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.152936 Performance: 61.614 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:27:34,545 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 89.938 -24242 9857.3 -34099 -34099 -0.00047622 -0.00028573 -0.00048574 3.6402e+05 2024-05-08 06:27:49,964 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.151006 Performance: 61.611 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:28:01,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 91.214 -23712 9997.2 -33709 -33709 -0.00022858 -0.00076195 -0.00036193 3.6435e+05 2024-05-08 06:28:16,365 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.142965 Performance: 61.613 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:28:27,532 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 89.967 -23849 9860.5 -33710 -33710 -0.00060956 -0.00028573 -0.00076195 3.6458e+05 2024-05-08 06:28:42,545 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.140292 Performance: 61.616 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:28:59,481 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 90.573 -23895 9926.9 -33822 -33822 -0.00055241 -0.00043812 -0.00068575 3.648e+05 2024-05-08 06:29:14,006 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.142883 Performance: 61.611 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:29:28,225 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 89.16 -23959 9772.1 -33732 -33732 -0.00053336 -0.00022858 -0.0003524 3.6501e+05 2024-05-08 06:29:43,791 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.144791 Performance: 61.609 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:29:58,723 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 89.361 -24225 9794 -34019 -34019 -0.00041907 -0.0006667 -7.6195e-05 3.6527e+05 2024-05-08 06:30:13,089 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.142906 Performance: 61.607 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:30:38,017 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 90.068 -23775 9871.6 -33646 -33646 -7.6195e-05 -0.00057146 -0.00049527 3.6554e+05 2024-05-08 06:30:52,817 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.149072 Performance: 61.590 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:31:04,932 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 89.543 -23855 9814.1 -33669 -33669 -0.00038097 -0.00062861 -0.00053336 3.6583e+05 2024-05-08 06:31:19,884 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.150264 Performance: 61.592 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:31:32,253 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 90.819 -23840 9953.9 -33793 -33793 -0.00047622 -0.00024763 -0.00072385 3.6604e+05 2024-05-08 06:31:47,762 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.151058 Performance: 61.592 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 06:31:56,826 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 91.678 -23759 10048 -33807 -33807 -0.00060003 -0.00038097 -0.00080005 3.6625e+05 2024-05-08 06:32:13,087 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.169693 Performance: 61.596 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:32:23,912 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 89.809 -23801 9843.1 -33644 -33644 -0.00053336 -0.00028573 -0.00040002 3.6652e+05 2024-05-08 06:32:39,036 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.164562 Performance: 61.599 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:32:49,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 89.84 -24093 9846.6 -33940 -33940 -0.00045717 -0.00019049 -0.00041907 3.6673e+05 2024-05-08 06:33:03,911 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.148689 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:33:17,155 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 88.203 -24247 9667.1 -33914 -33914 -0.00060956 -0.00049527 -0.00030478 3.6698e+05 2024-05-08 06:33:31,967 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.129951 Performance: 61.603 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:33:45,741 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 90.5 -23744 9918.9 -33663 -33663 -0.00026668 -0.00034288 -0.00022858 3.6724e+05 2024-05-08 06:34:00,928 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.163619 Performance: 61.602 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:34:08,634 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 89.06 -24038 9761.1 -33799 -33799 -0.00057146 -0.00037145 -0.00072385 3.6742e+05 2024-05-08 06:34:23,204 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.142399 Performance: 61.610 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:34:41,112 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 90.937 -23733 9966.8 -33700 -33700 -0.00028573 -0.0003143 -0.00054289 3.6763e+05 2024-05-08 06:34:55,862 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.166739 Performance: 61.604 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:35:12,341 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 91.974 -23617 10080 -33698 -33698 -0.00034288 -0.00076195 -0.0007429 3.679e+05 2024-05-08 06:35:26,874 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.143494 Performance: 61.599 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:35:33,444 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 90 -24109 9864.1 -33973 -33973 -0.00060956 -0.00040002 -8.5719e-05 3.6808e+05 2024-05-08 06:35:49,676 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.156734 Performance: 61.607 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:36:00,068 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 91.058 -23904 9980 -33885 -33885 -0.0006667 -0.00073337 -0.00012858 3.6834e+05 2024-05-08 06:36:15,118 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.145436 Performance: 61.610 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 06:36:22,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 90.068 -24043 9871.6 -33915 -33915 -0.00060003 -0.00036193 -0.00043812 3.686e+05 2024-05-08 06:36:38,302 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.154643 Performance: 61.617 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 06:36:47,448 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 91.271 -23895 10003 -33899 -33899 -0.00049527 -0.00020001 -0.00036193 3.6884e+05 2024-05-08 06:37:02,771 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.150908 Performance: 61.622 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 06:37:07,164 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 89.378 -24054 9795.9 -33850 -33850 -0.00041907 -0.00087624 -0.00032383 3.6906e+05 2024-05-08 06:37:24,755 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.128283 Performance: 61.631 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:37:35,530 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 91.182 -23796 9993.7 -33790 -33790 -0.00055717 -0.00041907 -0.00046669 3.6932e+05 2024-05-08 06:37:49,598 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.133943 Performance: 61.635 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:37:59,059 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 90.096 -23754 9874.6 -33628 -33628 -0.00053336 -0.00022858 -0.00026192 3.6955e+05 2024-05-08 06:38:14,482 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.141805 Performance: 61.639 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:38:21,154 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 90.2 -23892 9886 -33778 -33778 -0.00041907 -0.00056194 -0.00019049 3.6981e+05 2024-05-08 06:38:38,729 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.151579 Performance: 61.645 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:38:58,229 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 90.419 -24020 9910 -33930 -33930 -0.00015239 -0.00055241 -0.00023811 3.7002e+05 2024-05-08 06:39:13,312 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.146842 Performance: 61.635 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:39:21,743 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 89.737 -23859 9835.3 -33694 -33694 -7.6195e-05 -0.00051431 -7.6195e-05 3.7027e+05 2024-05-08 06:39:36,275 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.143049 Performance: 61.643 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 06:39:44,021 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 90.687 -23652 9939.4 -33591 -33591 -0.00057146 -0.00062861 -9.5243e-05 3.7057e+05 2024-05-08 06:39:59,647 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.140395 Performance: 61.649 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 06:40:05,756 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 89.771 -23917 9839 -33756 -33756 -0.00049527 -0.00053336 -0.00065242 3.7079e+05 2024-05-08 06:40:21,099 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.155589 Performance: 61.658 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 06:40:26,673 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 88.941 -24023 9748 -33771 -33771 -0.00019049 -0.00019049 -0.00049527 3.7099e+05 2024-05-08 06:40:42,816 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.163377 Performance: 61.667 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 06:40:49,254 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 91.197 -23521 9995.3 -33516 -33516 -0.00021906 -0.00077147 -0.00076195 3.7125e+05 2024-05-08 06:41:04,195 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.153443 Performance: 61.676 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 06:41:13,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 90.32 -23945 9899.2 -33844 -33844 -0.00089529 -0.000781 -0.00036193 3.7145e+05 2024-05-08 06:41:28,045 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.150847 Performance: 61.682 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 06:41:34,193 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 90.454 -23735 9913.8 -33649 -33649 -0.00051431 -0.00049527 -0.00022858 3.7169e+05 2024-05-08 06:41:49,606 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.152148 Performance: 61.691 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 06:41:58,298 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 89.861 -23971 9848.8 -33820 -33820 -0.00025716 -0.00024763 -4.7622e-05 3.7191e+05 2024-05-08 06:42:13,190 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.146914 Performance: 61.697 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 06:42:21,224 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 90.431 -23654 9911.4 -33566 -33566 -0.00036193 -0.00056194 -0.00077147 3.7217e+05 2024-05-08 06:42:36,953 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.153884 Performance: 61.703 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 06:42:43,558 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 90.029 -23902 9867.3 -33769 -33769 -0.0003905 -0.00057146 -0.00050479 3.7241e+05 2024-05-08 06:42:57,853 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.152604 Performance: 61.712 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 06:43:07,134 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 90.543 -23856 9923.6 -33780 -33780 -0.00017144 -0.00014287 -0.00060003 3.7266e+05 2024-05-08 06:43:21,912 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.153114 Performance: 61.718 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 06:43:30,053 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 90.761 -23879 9947.5 -33826 -33826 -0.00028573 -0.00076195 -0.00064766 3.7287e+05 2024-05-08 06:43:44,708 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.156240 Performance: 61.725 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 06:43:50,905 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 89.279 -23952 9785.1 -33737 -33737 -0.00026668 -0.00036193 -6.667e-05 3.7313e+05 2024-05-08 06:44:06,464 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.133215 Performance: 61.734 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 06:44:14,507 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 88.291 -24194 9676.8 -33871 -33871 -0.00049527 -0.00038097 -0.00068575 3.733e+05 2024-05-08 06:44:29,040 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.139768 Performance: 61.741 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 06:44:36,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 90.398 -23705 9907.8 -33613 -33613 -0.00049527 -0.00032383 -0.00058099 3.7352e+05 2024-05-08 06:44:51,835 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.143341 Performance: 61.748 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 06:44:59,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 89.21 -24156 9777.5 -33934 -33934 -0.0006048 -0.00043812 -0.00085719 3.7375e+05 2024-05-08 06:45:15,144 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.150568 Performance: 61.755 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 06:45:22,796 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 89.239 -24136 9780.7 -33916 -33916 -0.00047622 -0.00060956 -0.00043812 3.7399e+05 2024-05-08 06:45:38,569 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.158269 Performance: 61.761 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 06:45:46,601 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 90.296 -23931 9896.5 -33827 -33827 -0.00045717 -0.00065718 -0.00053336 3.7425e+05 2024-05-08 06:46:02,056 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.157597 Performance: 61.767 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 06:46:16,175 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 90.973 -23919 9970.7 -33890 -33890 -0.00026668 -0.00068575 -0.00062861 3.7451e+05 2024-05-08 06:46:32,204 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.152310 Performance: 61.764 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 06:46:39,856 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 90.763 -23877 9947.7 -33824 -33824 -3.8097e-05 -0.00083814 -0.00057146 3.7475e+05 2024-05-08 06:46:54,144 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.143368 Performance: 61.772 ns/day 0.389 hours/ns 3.575 steps/s 2024-05-08 06:47:00,706 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 90.108 -23736 9876 -33612 -33612 0.00028573 -0.00079052 -0.00026192 3.7503e+05 2024-05-08 06:47:16,381 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.147138 Performance: 61.780 ns/day 0.388 hours/ns 3.575 steps/s 2024-05-08 06:47:23,312 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 88.165 -23991 9663 -33654 -33654 0.00012382 -0.00059051 -0.00083814 3.7527e+05 2024-05-08 06:47:38,793 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.155088 Performance: 61.788 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 06:47:46,046 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 90.087 -23891 9873.6 -33765 -33765 -0.00030478 -0.00062861 -0.00045717 3.7551e+05 2024-05-08 06:48:01,041 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.155987 Performance: 61.796 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 06:48:06,793 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 90.451 -23645 9913.5 -33559 -33559 -0.00049527 -0.00057146 -0.00057146 3.7569e+05 2024-05-08 06:48:21,129 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.144870 Performance: 61.806 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 06:48:28,219 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 90.211 -23936 9887.2 -33823 -33823 -0.00043812 -0.00041907 -0.00053336 3.7588e+05 2024-05-08 06:48:43,423 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.142637 Performance: 61.814 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 06:48:49,082 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 89.607 -24009 9821 -33830 -33830 -0.00053336 -0.00069528 -0.00045717 3.761e+05 2024-05-08 06:49:05,143 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.147932 Performance: 61.823 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 06:49:11,274 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 90.987 -24048 9972.3 -34020 -34020 -0.00067623 -0.00053336 -0.00054289 3.7631e+05 2024-05-08 06:49:27,445 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.157900 Performance: 61.831 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 06:49:33,271 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 88.629 -23926 9713.8 -33640 -33640 -0.00041907 -0.00087624 -0.00024763 3.7659e+05 2024-05-08 06:49:49,637 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.150656 Performance: 61.838 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 06:49:56,237 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 92.016 -23520 10085 -33605 -33605 3.8097e-05 -0.00017144 -0.00059051 3.7687e+05 2024-05-08 06:50:12,509 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.155984 Performance: 61.845 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 06:50:19,389 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 89.396 -24231 9797.9 -34029 -34029 -0.00038097 -0.00063813 -0.00045717 3.7704e+05 2024-05-08 06:50:35,998 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.150056 Performance: 61.851 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 06:50:42,319 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 90.026 -23922 9867 -33789 -33789 -0.00038097 -0.00049527 -9.5243e-05 3.7729e+05 2024-05-08 06:50:58,464 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.149369 Performance: 61.859 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 06:51:03,186 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 91.316 -23697 10008 -33706 -33706 -0.000781 -0.00050479 -0.0007429 3.7758e+05 2024-05-08 06:51:19,412 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.147617 Performance: 61.868 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 06:51:24,922 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 90.11 -23722 9876.2 -33598 -33598 -0.00068575 -0.00045717 -0.00041907 3.7781e+05 2024-05-08 06:51:40,165 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.140592 Performance: 61.878 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 06:51:46,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 91.008 -23783 9974.6 -33757 -33757 -0.00057146 -0.00060956 -0.00057146 3.7803e+05 2024-05-08 06:52:00,985 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.161624 Performance: 61.888 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 06:52:06,462 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 90.614 -24171 9931.4 -34102 -34102 -0.00045717 -0.00050479 -0.0007429 3.782e+05 2024-05-08 06:52:21,419 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.143856 Performance: 61.898 ns/day 0.388 hours/ns 3.582 steps/s 2024-05-08 06:52:27,774 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 90.186 -23787 9884.5 -33671 -33671 -0.00059051 -0.00049527 -0.00049527 3.7851e+05 2024-05-08 06:52:43,154 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.151405 Performance: 61.907 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 06:52:50,295 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 91.186 -23985 9994.1 -33979 -33979 -7.6195e-05 -0.00047622 -0.00033335 3.7873e+05 2024-05-08 06:53:05,546 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.150518 Performance: 61.914 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 06:53:11,750 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 89.549 -23838 9814.7 -33652 -33652 -0.00059051 -0.000781 -0.00051431 3.7897e+05 2024-05-08 06:53:27,268 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.163397 Performance: 61.923 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 06:53:37,753 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 91.062 -23674 9980.5 -33654 -33654 -0.00026668 -0.0003524 -0.0003905 3.7921e+05 2024-05-08 06:53:54,776 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.152036 Performance: 61.923 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 06:54:02,032 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 89.894 -24037 9852.5 -33889 -33889 -0.00049527 -0.00053336 -0.00081909 3.794e+05 2024-05-08 06:54:17,425 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.147837 Performance: 61.930 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 06:54:23,064 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 90.541 -23857 9923.4 -33780 -33780 -0.00072385 -0.00040002 -0.00068575 3.7965e+05 2024-05-08 06:54:38,935 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.148930 Performance: 61.939 ns/day 0.387 hours/ns 3.584 steps/s 2024-05-08 06:54:45,788 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 89.223 -23902 9779 -33681 -33681 -0.00060956 -0.00053336 -0.00072385 3.7993e+05 2024-05-08 06:55:01,794 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.148890 Performance: 61.946 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 06:55:07,964 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 90.325 -23692 9899.8 -33592 -33592 -0.00030478 -0.00042383 -0.00075242 3.8018e+05 2024-05-08 06:55:23,867 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.149709 Performance: 61.954 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 06:55:27,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 89.999 -23987 9864 -33851 -33851 -0.00060956 -0.00028335 -0.00046669 3.8035e+05 2024-05-08 06:55:44,498 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.149314 Performance: 61.964 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 06:55:50,364 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 89.227 -24136 9779.4 -33915 -33915 -0.0007429 -0.00041907 -0.0007048 3.8057e+05 2024-05-08 06:56:05,385 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.162537 Performance: 61.973 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 06:56:11,238 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 89.539 -23917 9813.6 -33731 -33731 -0.00024763 -0.00060956 -0.00053336 3.8083e+05 2024-05-08 06:56:25,495 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.139094 Performance: 61.984 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 06:56:41,916 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 89.464 -23856 9805.3 -33662 -33662 -0.00060956 0 -0.00045717 3.8111e+05 2024-05-08 06:56:56,887 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.152585 Performance: 61.979 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 06:57:03,912 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 90.298 -23768 9896.8 -33665 -33665 -0.00038097 -0.00058099 -0.0006667 3.8133e+05 2024-05-08 06:57:18,967 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.155370 Performance: 61.987 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 06:57:24,979 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 90.605 -23726 9930.4 -33656 -33656 -0.00022858 -0.00075242 -0.00041907 3.8158e+05 2024-05-08 06:57:40,418 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.151415 Performance: 61.996 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 06:57:47,004 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 91.364 -23955 10014 -33968 -33968 -0.00019049 -0.00060956 -0.00043812 3.8175e+05 2024-05-08 06:58:02,350 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.147788 Performance: 62.004 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 06:58:09,023 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 88.942 -23924 9748.1 -33672 -33672 -0.00072385 -0.00045717 -0.00071433 3.8204e+05 2024-05-08 06:58:24,413 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.149117 Performance: 62.012 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 06:58:31,317 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 90.385 -23551 9906.3 -33458 -33458 -0.00041907 -0.00068575 -0.00011429 3.823e+05 2024-05-08 06:58:46,480 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.147948 Performance: 62.020 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 06:58:53,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 90.178 -23878 9883.6 -33761 -33761 -0.00059051 -0.00040002 -0.00060956 3.8249e+05 2024-05-08 06:59:08,420 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.147593 Performance: 62.028 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 06:59:13,949 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 91.343 -23523 10011 -33534 -33534 -0.00049527 -0.00060956 -0.00057146 3.8276e+05 2024-05-08 06:59:27,830 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.139065 Performance: 62.039 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 06:59:46,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 90.304 -23859 9897.4 -33756 -33756 -0.00060956 -0.00053336 -0.00032383 3.8294e+05 2024-05-08 07:00:04,673 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.136864 Performance: 62.027 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 07:00:18,648 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 91.096 -23642 9984.2 -33626 -33626 -0.00034288 -0.00049527 -0.00056194 3.8322e+05 2024-05-08 07:00:33,220 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.134077 Performance: 62.026 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 07:00:39,537 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 89.311 -23833 9788.6 -33621 -33621 -0.00056194 -0.00048574 -0.00017144 3.8347e+05 2024-05-08 07:00:54,507 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.145266 Performance: 62.035 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 07:01:01,428 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 90.44 -23965 9912.4 -33878 -33878 -0.00046669 -0.00085719 -5.2384e-05 3.8369e+05 2024-05-08 07:01:16,318 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.141566 Performance: 62.043 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 07:01:22,144 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 90.385 -23707 9906.3 -33613 -33613 -0.00029525 -0.00030478 -0.0003143 3.8391e+05 2024-05-08 07:01:37,172 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.147726 Performance: 62.052 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 07:01:48,646 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 88.647 -23893 9715.8 -33609 -33609 -0.00026668 -0.00053336 -0.00068575 3.8418e+05 2024-05-08 07:02:03,524 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.135147 Performance: 62.054 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 07:02:10,774 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 89.236 -23794 9780.3 -33574 -33574 -0.00019049 -0.00062861 -0.00053336 3.8445e+05 2024-05-08 07:02:26,518 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.143676 Performance: 62.061 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 07:02:32,060 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 90.218 -23744 9888 -33632 -33632 -0.00046669 -0.00073337 -0.00060956 3.8466e+05 2024-05-08 07:02:47,922 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.144576 Performance: 62.070 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 07:02:57,162 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 90.371 -23959 9904.7 -33863 -33863 -0.00034288 -0.00064766 -0.00032383 3.8487e+05 2024-05-08 07:03:12,961 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.156753 Performance: 62.073 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 07:03:18,806 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 90.738 -23884 9945 -33829 -33829 -0.00053336 -0.00085719 0 3.8506e+05 2024-05-08 07:03:34,680 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.152006 Performance: 62.082 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 07:03:43,600 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 89.664 -24001 9827.2 -33828 -33828 -0.00025716 -0.00035716 -0.0003524 3.8525e+05 2024-05-08 07:03:58,909 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.156260 Performance: 62.087 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 07:04:07,076 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 90.157 -23848 9881.4 -33729 -33729 -0.00036193 -0.0003905 -0.00072385 3.8553e+05 2024-05-08 07:04:22,348 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.150528 Performance: 62.093 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 07:04:28,840 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 89.914 -23934 9854.7 -33789 -33789 -0.00034288 -0.00011429 -0.000781 3.8572e+05 2024-05-08 07:04:43,527 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.136743 Performance: 62.102 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 07:04:47,743 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 90.227 -24152 9889 -34041 -34041 -0.00060956 -0.00016191 -0.00032383 3.8593e+05 2024-05-08 07:05:04,923 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.159773 Performance: 62.110 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 07:05:09,978 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 89.159 -24178 9771.9 -33950 -33950 -0.00057146 -0.00057146 -0.00038097 3.8617e+05 2024-05-08 07:05:24,471 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.142475 Performance: 62.121 ns/day 0.386 hours/ns 3.595 steps/s 2024-05-08 07:05:30,144 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 89.654 -23930 9826.2 -33756 -33756 -0.00022858 -0.00083814 -0.00045717 3.8644e+05 2024-05-08 07:05:44,859 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.161074 Performance: 62.131 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 07:05:49,750 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 89.088 -24036 9764.2 -33800 -33800 -0.00053336 -4.286e-05 -0.0006667 3.8668e+05 2024-05-08 07:06:04,685 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.146701 Performance: 62.142 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 07:06:13,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 89.776 -24019 9839.6 -33858 -33858 -0.00038097 -0.00049527 -0.00043812 3.8694e+05 2024-05-08 07:06:29,742 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.158255 Performance: 62.146 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 07:06:37,737 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 90.026 -23935 9867 -33802 -33802 -0.00038097 -0.00022858 -0.00068575 3.8719e+05 2024-05-08 07:06:53,354 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.169100 Performance: 62.151 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 07:06:57,962 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 90.25 -23838 9891.5 -33730 -33730 -0.00033335 -0.00069528 -0.00028573 3.8745e+05 2024-05-08 07:07:15,634 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.165629 Performance: 62.159 ns/day 0.386 hours/ns 3.597 steps/s 2024-05-08 07:07:22,382 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 90.734 -23924 9944.5 -33869 -33869 -0.0003524 -0.00060956 -0.00055241 3.8768e+05 2024-05-08 07:07:38,015 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.156724 Performance: 62.166 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 07:07:43,353 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 90.572 -23821 9926.8 -33748 -33748 -0.00048574 -0.00025716 -0.0003524 3.8792e+05 2024-05-08 07:08:00,803 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.157577 Performance: 62.173 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 07:08:08,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 90.59 -23844 9928.8 -33772 -33772 -0.00060956 -0.00045717 -0.00030478 3.8812e+05 2024-05-08 07:08:24,132 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.155326 Performance: 62.179 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 07:08:30,357 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 90.957 -23912 9969 -33881 -33881 -0.00053813 -0.00045717 -0.00067623 3.8837e+05 2024-05-08 07:08:45,928 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.166573 Performance: 62.187 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 07:08:58,210 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 90.347 -23801 9902.1 -33703 -33703 0.00015239 -0.00030478 -0.00060003 3.8862e+05 2024-05-08 07:09:13,612 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.147816 Performance: 62.187 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 07:09:20,728 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 89.713 -23889 9832.7 -33721 -33721 -0.00057146 -0.00040002 -0.000781 3.8885e+05 2024-05-08 07:09:36,186 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.145282 Performance: 62.194 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 07:09:44,074 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 90.835 -23553 9955.6 -33508 -33508 -0.00033335 -0.00062861 -0.00060003 3.8914e+05 2024-05-08 07:09:59,020 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.152244 Performance: 62.201 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 07:10:07,951 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 89.575 -23711 9817.5 -33529 -33529 -0.00028573 -0.00064766 -0.00038097 3.8934e+05 2024-05-08 07:10:22,904 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.159682 Performance: 62.206 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 07:10:28,889 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 91.196 -24005 9995.2 -34001 -34001 -0.00047146 -0.00064766 -0.00055241 3.8949e+05 2024-05-08 07:10:44,290 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.162718 Performance: 62.214 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 07:10:50,906 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 89.737 -23791 9835.3 -33626 -33626 -0.00023811 -0.00034288 -0.00023811 3.8981e+05 2024-05-08 07:11:06,319 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.155767 Performance: 62.222 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 07:11:12,749 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 89.848 -23718 9847.4 -33565 -33565 -0.00045717 -0.00028573 -0.00013334 3.9002e+05 2024-05-08 07:11:27,375 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.142092 Performance: 62.231 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 07:11:32,377 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 90.037 -24137 9868.1 -34005 -34005 -0.00038097 -0.00043336 -0.00072385 3.9023e+05 2024-05-08 07:11:50,641 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.147600 Performance: 62.237 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 07:11:57,775 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 89.881 -23790 9851.1 -33641 -33641 -0.00036193 -0.0003905 -0.00026668 3.9054e+05 2024-05-08 07:12:12,485 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.136747 Performance: 62.245 ns/day 0.386 hours/ns 3.602 steps/s 2024-05-08 07:12:19,118 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 89.198 -23996 9776.2 -33772 -33772 0.0003143 -0.00071909 -0.0007048 3.9079e+05 2024-05-08 07:12:34,966 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.155537 Performance: 62.252 ns/day 0.386 hours/ns 3.603 steps/s 2024-05-08 07:12:44,099 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 89.881 -23881 9851.1 -33732 -33732 -0.00043812 -0.00053813 -0.00049527 3.9104e+05 2024-05-08 07:12:59,566 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.150503 Performance: 62.256 ns/day 0.386 hours/ns 3.603 steps/s 2024-05-08 07:13:05,699 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 90.443 -23971 9912.7 -33883 -33883 -0.00049527 -0.00043812 -0.00041907 3.9125e+05 2024-05-08 07:13:24,054 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.146495 Performance: 62.261 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 07:13:33,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 90.998 -23916 9973.5 -33889 -33889 -0.00064766 -0.00053336 -0.00079052 3.9148e+05 2024-05-08 07:13:49,174 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.140307 Performance: 62.264 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 07:13:58,504 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 89.64 -24109 9824.6 -33933 -33933 -0.0005286 -0.00057146 -0.00022858 3.917e+05 2024-05-08 07:14:13,304 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.137656 Performance: 62.269 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 07:14:19,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 89.618 -23979 9822.3 -33801 -33801 -0.00038097 -0.00063813 -0.00046669 3.9192e+05 2024-05-08 07:14:38,646 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.137248 Performance: 62.272 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 07:14:45,308 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 90.98 -23823 9971.5 -33794 -33794 -0.00038097 -0.00063813 -0.00028573 3.9214e+05 2024-05-08 07:15:01,025 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.143753 Performance: 62.280 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 07:15:09,828 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 91.137 -23734 9988.8 -33723 -33723 -0.00026668 -0.00069528 -0.00084767 3.9235e+05 2024-05-08 07:15:25,416 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.130853 Performance: 62.284 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 07:15:38,473 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 89.64 -23956 9824.7 -33781 -33781 -0.00045717 -0.00048574 -0.00014287 3.9258e+05 2024-05-08 07:15:53,495 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.152237 Performance: 62.284 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 07:16:02,721 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 88.799 -23965 9732.5 -33698 -33698 -0.00041907 -0.00022858 -0.00019049 3.9282e+05 2024-05-08 07:16:18,015 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.165801 Performance: 62.288 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:16:28,127 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 89.013 -23997 9756 -33753 -33753 -0.00044764 -0.00038097 -0.00049527 3.9307e+05 2024-05-08 07:16:45,420 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.146809 Performance: 62.288 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:16:53,357 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 89.779 -23899 9839.9 -33739 -33739 -0.00046669 -0.00038097 -0.00051431 3.9336e+05 2024-05-08 07:17:09,517 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.133750 Performance: 62.293 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:17:22,306 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 90.847 -23928 9956.9 -33885 -33885 -0.00049527 -0.00064766 -0.00026668 3.936e+05 2024-05-08 07:17:37,626 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.137554 Performance: 62.293 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:17:46,508 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 89.906 -24001 9853.8 -33855 -33855 -0.00046669 -0.00060956 -0.00024763 3.9379e+05 2024-05-08 07:18:02,167 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.145444 Performance: 62.297 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:18:09,443 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 89.915 -23909 9854.8 -33764 -33764 -0.00019049 -0.0006667 0 3.9402e+05 2024-05-08 07:18:26,850 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.151611 Performance: 62.301 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 07:18:34,315 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 89.563 -23933 9816.2 -33749 -33749 -0.00030478 -0.00038097 -0.00057146 3.9424e+05 2024-05-08 07:18:49,232 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.159344 Performance: 62.308 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 07:18:57,240 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 90.367 -23921 9904.3 -33825 -33825 -0.00026668 -0.00021906 -0.00026668 3.9448e+05 2024-05-08 07:19:10,632 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.133279 Performance: 62.317 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 07:19:19,762 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 91.452 -23709 10023 -33732 -33732 0.00047622 -0.0007048 -0.00036193 3.9471e+05 2024-05-08 07:19:34,963 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.141330 Performance: 62.321 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 07:19:42,064 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 90.673 -23714 9937.9 -33652 -33652 -0.00028573 -0.00081909 -0.00080005 3.9494e+05 2024-05-08 07:19:57,136 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.154095 Performance: 62.328 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 07:20:06,014 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 89.712 -24033 9832.5 -33866 -33866 -0.00029525 -0.00083814 -0.00023811 3.9516e+05 2024-05-08 07:20:21,556 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.158017 Performance: 62.333 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 07:20:28,757 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 88.261 -24022 9673.5 -33695 -33695 -0.00045717 -0.00022858 -0.00041907 3.9537e+05 2024-05-08 07:20:43,436 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.141726 Performance: 62.341 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:20:51,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 89.754 -23887 9837.1 -33724 -33724 -0.00038097 -0.0004286 -0.00055241 3.9559e+05 2024-05-08 07:21:07,834 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.159192 Performance: 62.345 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:21:18,534 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 90.722 -23751 9943.2 -33695 -33695 -0.00045717 -0.00040002 -0.00086672 3.9587e+05 2024-05-08 07:21:33,487 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.147029 Performance: 62.348 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:21:41,548 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 89.691 -23912 9830.2 -33742 -33742 -0.00030478 -0.00045717 -0.0007048 3.9608e+05 2024-05-08 07:21:57,704 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.161843 Performance: 62.352 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:22:06,366 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 90.672 -23671 9937.8 -33609 -33609 -0.00064766 -0.00015239 -0.00047622 3.9632e+05 2024-05-08 07:22:22,036 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.150853 Performance: 62.357 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:22:31,065 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 91.191 -23680 9994.6 -33674 -33674 -0.00050479 -0.00089529 -0.00022858 3.9658e+05 2024-05-08 07:22:46,911 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.147652 Performance: 62.361 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:22:56,369 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 90.901 -23801 9962.8 -33764 -33764 -0.00030478 -0.00051431 -0.000781 3.9682e+05 2024-05-08 07:23:11,801 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.146739 Performance: 62.364 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:23:33,537 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 91.843 -23436 10066 -33503 -33503 -0.00057146 -0.00057146 -0.00083814 3.9705e+05 2024-05-08 07:23:48,621 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.147069 Performance: 62.352 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:23:57,875 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 90.212 -23688 9887.3 -33575 -33575 -0.00049527 -0.00064766 -0.00052384 3.9731e+05 2024-05-08 07:24:13,818 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.154152 Performance: 62.356 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:24:24,451 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 88.576 -24149 9708 -33857 -33857 -0.00030478 -0.0006667 -8.5719e-05 3.9753e+05 2024-05-08 07:24:40,466 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.158009 Performance: 62.357 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:24:49,038 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 89.978 -23820 9861.7 -33681 -33681 -0.00057146 -0.00049527 -0.00020954 3.978e+05 2024-05-08 07:25:05,051 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.148881 Performance: 62.361 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:25:15,322 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 90.853 -23645 9957.6 -33602 -33602 -0.00059051 -0.00049527 -0.00028573 3.9801e+05 2024-05-08 07:25:30,380 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.157931 Performance: 62.364 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:25:50,382 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 89.565 -24015 9816.5 -33831 -33831 -0.00053336 -0.00072385 -0.00059051 3.9824e+05 2024-05-08 07:26:04,945 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.137469 Performance: 62.355 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:26:17,556 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 91.728 -23789 10054 -33842 -33842 -0.0004286 -0.00053336 -0.00011429 3.9845e+05 2024-05-08 07:26:33,260 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.146850 Performance: 62.354 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:26:45,053 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 91.053 -23930 9979.5 -33910 -33910 -0.00033335 -0.00049527 -0.0005667 3.9869e+05 2024-05-08 07:27:01,191 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.151257 Performance: 62.354 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 07:27:09,346 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 90.721 -23696 9943.1 -33639 -33639 -0.00043812 -0.00053336 -0.00068575 3.9897e+05 2024-05-08 07:27:24,715 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.155510 Performance: 62.360 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:27:32,845 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 90.717 -23829 9942.6 -33772 -33772 -0.00030478 -0.0006667 -0.00068575 3.9924e+05 2024-05-08 07:27:48,011 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.159181 Performance: 62.365 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:27:57,378 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 89.978 -23911 9861.7 -33772 -33772 -0.00045717 -0.00064766 -0.00059051 3.9945e+05 2024-05-08 07:28:12,266 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.155653 Performance: 62.370 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:28:20,722 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 89.454 -23847 9804.3 -33651 -33651 -0.00032383 -0.00043812 -0.00036669 3.9968e+05 2024-05-08 07:28:36,274 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.157144 Performance: 62.375 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:28:49,991 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 90.99 -23781 9972.7 -33754 -33754 -0.00036193 6.667e-05 -0.00024763 3.999e+05 2024-05-08 07:29:05,376 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.153432 Performance: 62.373 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:29:14,190 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 89.791 -23903 9841.2 -33744 -33744 -0.00059051 -0.00080957 -0.00076195 4.0015e+05 2024-05-08 07:29:29,712 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.165328 Performance: 62.377 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:29:38,587 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 89.992 -23938 9863.2 -33801 -33801 -0.00068575 -0.00038097 -0.00045717 4.0037e+05 2024-05-08 07:29:54,171 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.153395 Performance: 62.382 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:30:05,034 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 89.748 -23568 9836.5 -33405 -33405 -0.00045717 -0.00022858 -0.00041907 4.0064e+05 2024-05-08 07:30:20,521 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.156619 Performance: 62.383 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:30:27,087 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 90.646 -23687 9935 -33622 -33622 -0.00047622 -0.00062861 -0.00068575 4.0086e+05 2024-05-08 07:30:43,283 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.154036 Performance: 62.390 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:30:58,442 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 89.298 -23839 9787.1 -33626 -33626 -0.00025716 -0.00030478 -0.00020954 4.0111e+05 2024-05-08 07:31:13,096 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.151336 Performance: 62.387 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:31:26,398 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 90.466 -23925 9915.1 -33840 -33840 -0.00057146 -0.0007048 -0.00019049 4.0132e+05 2024-05-08 07:31:41,895 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.134683 Performance: 62.386 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:31:49,503 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 89.944 -23888 9858 -33746 -33746 4.7622e-05 -0.00060956 -0.00068575 4.0157e+05 2024-05-08 07:32:04,612 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.140002 Performance: 62.392 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:32:10,901 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 88.856 -23909 9738.7 -33648 -33648 -0.0003143 -0.00030478 -0.00027621 4.0183e+05 2024-05-08 07:32:27,472 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.141576 Performance: 62.398 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:32:36,346 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 89.987 -23845 9862.7 -33708 -33708 -0.0004286 -0.00072385 -0.00040002 4.0206e+05 2024-05-08 07:32:51,838 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.168838 Performance: 62.403 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:33:33,223 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 90.069 -23523 9871.7 -33395 -33395 -0.00045717 -0.00053336 -0.0006667 4.0233e+05 2024-05-08 07:33:48,391 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.159909 Performance: 62.365 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 07:33:54,713 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 89.545 -24006 9814.2 -33820 -33820 -0.00053336 -0.00015239 -0.00029525 4.0252e+05 2024-05-08 07:34:09,853 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.162605 Performance: 62.373 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:34:19,410 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 88.55 -23926 9705.2 -33631 -33631 -0.00059051 -0.00051431 -0.0005286 4.0278e+05 2024-05-08 07:34:36,642 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.159470 Performance: 62.374 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:34:45,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 91.501 -23751 10029 -33780 -33780 -0.00037145 -0.00057146 -0.00068575 4.0299e+05 2024-05-08 07:34:58,975 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.141443 Performance: 62.381 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:35:10,849 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 90.977 -23684 9971.2 -33655 -33655 -0.00057146 -0.00064766 -0.00085719 4.0321e+05 2024-05-08 07:35:25,834 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.182681 Performance: 62.383 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:35:35,850 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 90.703 -23836 9941.2 -33777 -33777 -0.00022858 -0.00073337 -0.00027144 4.0342e+05 2024-05-08 07:35:50,710 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.135168 Performance: 62.386 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:35:59,975 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 90.04 -23988 9868.5 -33856 -33856 -0.00026668 -0.00019049 -0.00057146 4.0364e+05 2024-05-08 07:36:14,796 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.129821 Performance: 62.391 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:36:26,655 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 90.344 -23785 9901.8 -33687 -33687 -0.00015239 -0.00015239 -0.00046669 4.0391e+05 2024-05-08 07:36:40,254 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.139190 Performance: 62.394 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:36:53,335 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 90.363 -23813 9903.9 -33717 -33717 -0.0006667 -0.00064766 -0.00083814 4.0413e+05 2024-05-08 07:37:11,607 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.147557 Performance: 62.389 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 07:37:18,892 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 91.196 -23812 9995.2 -33807 -33807 -0.00060956 -0.00030478 -0.00068575 4.0431e+05 2024-05-08 07:37:34,215 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.164778 Performance: 62.396 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:37:40,673 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 90.386 -23864 9906.4 -33770 -33770 -0.00022858 -0.00069528 -0.00064766 4.0457e+05 2024-05-08 07:37:55,632 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.167527 Performance: 62.404 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 07:38:03,664 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 90.126 -23799 9878 -33677 -33677 -0.00053336 -0.00045717 -0.00042383 4.0481e+05 2024-05-08 07:38:19,291 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.168462 Performance: 62.409 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 07:38:26,298 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 89.046 -24016 9759.5 -33776 -33776 -0.00051431 -0.00010477 -0.00024763 4.0503e+05 2024-05-08 07:38:41,848 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.163127 Performance: 62.416 ns/day 0.385 hours/ns 3.612 steps/s 2024-05-08 07:38:50,939 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 89.848 -23858 9847.5 -33706 -33706 -0.00068575 -0.00057146 -0.00057146 4.0534e+05 2024-05-08 07:39:06,239 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.166932 Performance: 62.420 ns/day 0.384 hours/ns 3.612 steps/s 2024-05-08 07:39:12,707 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 89.454 -23861 9804.3 -33665 -33665 -0.00051431 -0.00062861 -0.00011905 4.0557e+05 2024-05-08 07:39:28,468 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.154832 Performance: 62.427 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 07:39:34,363 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 89.524 -23854 9811.9 -33665 -33665 -0.00022858 -0.00036193 -0.00043812 4.0582e+05 2024-05-08 07:39:50,026 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.161010 Performance: 62.435 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 07:39:57,914 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 89.71 -23989 9832.4 -33821 -33821 -0.00045717 -0.00011429 -0.00082862 4.0598e+05 2024-05-08 07:40:15,156 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.163149 Performance: 62.438 ns/day 0.384 hours/ns 3.613 steps/s 2024-05-08 07:40:22,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 89.71 -23958 9832.3 -33790 -33790 -7.6195e-05 -0.00041907 -0.00060956 4.0619e+05 2024-05-08 07:40:38,119 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.155967 Performance: 62.444 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 07:40:44,088 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 89.252 -23823 9782.2 -33605 -33605 -0.00053336 -0.00045717 -0.00020954 4.0646e+05 2024-05-08 07:40:59,387 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.157779 Performance: 62.453 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 07:41:05,970 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 89.755 -24104 9837.2 -33941 -33941 -0.00038097 -0.00048574 -0.00038097 4.0662e+05 2024-05-08 07:41:20,962 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.137184 Performance: 62.461 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 07:41:26,339 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 90.851 -23798 9957.3 -33756 -33756 -0.00060956 -0.00020954 -7.6195e-05 4.0687e+05 2024-05-08 07:41:42,078 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.145129 Performance: 62.469 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 07:41:46,995 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 88.796 -24012 9732.2 -33744 -33744 -0.00032383 -0.0007048 -0.00041907 4.0708e+05 2024-05-08 07:42:03,052 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.165923 Performance: 62.478 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 07:42:08,699 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 89.382 -23800 9796.4 -33597 -33597 0.00014287 -0.0003143 -0.00034288 4.0736e+05 2024-05-08 07:42:24,540 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.159274 Performance: 62.486 ns/day 0.384 hours/ns 3.616 steps/s 2024-05-08 07:42:29,652 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 89.429 -23868 9801.5 -33670 -33670 -0.00049527 -0.00026668 -0.00054289 4.0759e+05 2024-05-08 07:42:45,098 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.163039 Performance: 62.495 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 07:42:54,128 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 89.642 -23895 9824.9 -33720 -33720 -0.00068575 -0.0007048 -0.00040002 4.078e+05 2024-05-08 07:43:08,391 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.143741 Performance: 62.501 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 07:43:16,686 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 90.235 -23574 9889.9 -33464 -33464 -0.00022858 -0.00080005 -0.00057146 4.0802e+05 2024-05-08 07:43:32,384 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.155307 Performance: 62.505 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 07:43:38,360 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 91.202 -23765 9995.8 -33760 -33760 -0.00040955 -0.00051431 -0.00022858 4.0822e+05 2024-05-08 07:43:54,203 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.157236 Performance: 62.513 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 07:43:59,402 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 89.676 -23983 9828.6 -33811 -33811 -0.00034764 -0.00057146 -0.00019049 4.0846e+05 2024-05-08 07:44:15,209 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.159143 Performance: 62.521 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 07:44:21,010 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 90.565 -23833 9926 -33759 -33759 -0.00051431 -0.00068575 -0.00072385 4.087e+05 2024-05-08 07:44:36,631 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.158905 Performance: 62.529 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 07:44:40,599 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 89.381 -23821 9796.2 -33617 -33617 -0.00020954 -0.0007429 -0.00083814 4.09e+05 2024-05-08 07:44:58,312 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.161785 Performance: 62.537 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 07:45:17,844 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 90.254 -23948 9891.9 -33840 -33840 -0.0003905 -0.00091434 -0.00072385 4.0916e+05 2024-05-08 07:45:32,316 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.151775 Performance: 62.529 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 07:45:42,154 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 90.631 -23851 9933.3 -33784 -33784 -0.00041907 -0.00050479 -0.00030954 4.0941e+05 2024-05-08 07:45:57,101 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.142154 Performance: 62.533 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 07:46:04,602 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 90.803 -23843 9952.1 -33795 -33795 -5.7146e-05 -0.00080005 -0.00077147 4.0964e+05 2024-05-08 07:46:20,055 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.155336 Performance: 62.539 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 07:46:25,748 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 89.435 -23861 9802.2 -33663 -33663 -0.00053336 -0.00030478 -5.7146e-05 4.099e+05 2024-05-08 07:46:41,485 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.166075 Performance: 62.547 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 07:46:46,128 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 89.924 -24003 9855.8 -33858 -33858 -0.00053336 -0.00055717 -0.00049527 4.1013e+05 2024-05-08 07:47:02,305 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.160659 Performance: 62.555 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 07:47:08,832 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 89.881 -23997 9851 -33848 -33848 0.00026668 -0.00033335 -1.9049e-05 4.1034e+05 2024-05-08 07:47:24,838 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.156005 Performance: 62.562 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 07:47:30,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 89.455 -23890 9804.4 -33695 -33695 -0.00064766 -0.00043812 -0.00040002 4.106e+05 2024-05-08 07:47:46,012 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.155007 Performance: 62.570 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 07:47:53,361 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 90.02 -23883 9866.3 -33749 -33749 -0.00053336 -0.00022858 -0.00076195 4.1085e+05 2024-05-08 07:48:09,245 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.165146 Performance: 62.576 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 07:48:15,096 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 89.118 -23990 9767.5 -33757 -33757 -0.00051431 -0.000781 -0.0007429 4.1108e+05 2024-05-08 07:48:30,521 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.166545 Performance: 62.584 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 07:48:35,583 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 90.778 -23794 9949.4 -33744 -33744 -0.00034288 -0.00053336 -0.00011429 4.1129e+05 2024-05-08 07:48:50,789 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.164916 Performance: 62.593 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 07:48:56,586 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 90.401 -23711 9908.1 -33619 -33619 -0.00045717 -0.00055241 -0.00028573 4.1158e+05 2024-05-08 07:49:10,869 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.158281 Performance: 62.603 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:49:19,771 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 89.828 -23927 9845.3 -33773 -33773 -0.00037145 -0.00049527 -5.7146e-05 4.1173e+05 2024-05-08 07:49:34,227 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.149184 Performance: 62.608 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 07:49:41,882 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 89.915 -23870 9854.8 -33725 -33725 -0.00038097 -0.00080005 -0.00022858 4.1197e+05 2024-05-08 07:49:57,380 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.161705 Performance: 62.614 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:50:04,035 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 90.368 -23745 9904.4 -33649 -33649 -0.00049527 -0.00053336 -0.00040002 4.1218e+05 2024-05-08 07:50:18,625 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.152602 Performance: 62.622 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:50:24,079 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 89.888 -23886 9851.8 -33738 -33738 -0.00068575 -0.00034288 -0.00049527 4.1244e+05 2024-05-08 07:50:40,390 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.154346 Performance: 62.630 ns/day 0.383 hours/ns 3.624 steps/s 2024-05-08 07:50:47,107 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 89.712 -23814 9832.6 -33647 -33647 -0.00030002 -0.00060956 -0.00072385 4.1265e+05 2024-05-08 07:51:02,513 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.161685 Performance: 62.637 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:51:08,672 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 89.52 -24002 9811.5 -33813 -33813 -0.00049527 -0.00058099 -0.00041907 4.129e+05 2024-05-08 07:51:23,808 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.168284 Performance: 62.645 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:51:31,026 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 90.134 -23772 9878.8 -33651 -33651 -0.00036193 -0.00049527 -0.00013334 4.1311e+05 2024-05-08 07:51:47,148 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.154781 Performance: 62.650 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:52:05,401 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 88.899 -24047 9743.4 -33790 -33790 -0.00057146 -0.00053336 -0.00076195 4.1335e+05 2024-05-08 07:52:21,277 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.157946 Performance: 62.642 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:52:32,848 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 90.178 -23909 9883.6 -33792 -33792 -0.00038097 -0.00068575 -9.5243e-05 4.1356e+05 2024-05-08 07:52:48,946 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.144040 Performance: 62.642 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 07:52:54,414 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 89.846 -23733 9847.2 -33580 -33580 -0.00028573 -0.00045717 -0.00057146 4.1382e+05 2024-05-08 07:53:10,377 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.145379 Performance: 62.650 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:53:18,548 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 90.027 -24141 9867.1 -34008 -34008 -0.00053336 -0.00017144 -0.00041907 4.1405e+05 2024-05-08 07:53:34,004 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.148590 Performance: 62.655 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:53:39,336 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 90.037 -23997 9868.2 -33865 -33865 0.00019049 -0.00040002 -0.00026668 4.1431e+05 2024-05-08 07:53:55,292 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.154632 Performance: 62.663 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:53:59,820 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 90.83 -23789 9955 -33745 -33745 -0.00045717 -0.00089529 -0.00080005 4.1454e+05 2024-05-08 07:54:15,643 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.165121 Performance: 62.672 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:54:32,656 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 89.117 -24009 9767.4 -33776 -33776 -0.00047622 -0.00045717 -0.00034288 4.1478e+05 2024-05-08 07:54:48,234 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.154109 Performance: 62.666 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:55:14,174 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 89.855 -23974 9848.2 -33822 -33822 -0.00013334 -0.00055241 -0.00028573 4.15e+05 2024-05-08 07:55:28,841 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.150020 Performance: 62.649 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:55:35,142 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 89.697 -23854 9830.9 -33685 -33685 -0.00037145 -0.0003524 -0.00036193 4.1526e+05 2024-05-08 07:55:50,866 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.145670 Performance: 62.656 ns/day 0.383 hours/ns 3.626 steps/s 2024-05-08 07:55:54,861 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 90.672 -23828 9937.8 -33765 -33765 -0.00049527 -0.0007048 -0.00022858 4.1551e+05 2024-05-08 07:56:10,439 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.175560 Performance: 62.666 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:56:17,576 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 90.736 -23789 9944.8 -33733 -33733 -0.00041907 -0.00049527 -0.00077147 4.1571e+05 2024-05-08 07:56:32,678 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.146001 Performance: 62.673 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:56:39,196 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 89.189 -24012 9775.2 -33787 -33787 -0.00040002 -0.00043812 -0.00020954 4.1589e+05 2024-05-08 07:56:54,425 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.156819 Performance: 62.681 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:57:04,026 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 90.17 -23977 9882.7 -33859 -33859 -0.00030478 -0.00068575 -0.0001381 4.161e+05 2024-05-08 07:57:20,246 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.163646 Performance: 62.683 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 07:57:26,926 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 90.299 -24008 9896.9 -33905 -33905 -0.00036193 -0.00079052 -0.00068575 4.1635e+05 2024-05-08 07:57:42,575 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.163152 Performance: 62.689 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:57:48,459 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 89.509 -24096 9810.4 -33907 -33907 -0.00072385 -0.00011429 -0.00030478 4.1655e+05 2024-05-08 07:58:03,685 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.164761 Performance: 62.698 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 07:58:10,728 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 89.195 -23988 9775.8 -33763 -33763 -0.00026668 -0.00060956 -0.00038097 4.168e+05 2024-05-08 07:58:25,978 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.163350 Performance: 62.704 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:58:32,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 89.959 -24073 9859.6 -33933 -33933 -0.00038097 -0.00028573 -0.00057146 4.1699e+05 2024-05-08 07:58:48,003 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.166993 Performance: 62.711 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 07:58:53,658 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 90.154 -23726 9880.9 -33607 -33607 -0.00051431 -0.00068575 -0.00038097 4.1725e+05 2024-05-08 07:59:08,708 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.165484 Performance: 62.720 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:59:14,855 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 89.306 -23725 9788.1 -33513 -33513 -0.00040002 -0.00027144 -0.00060956 4.1748e+05 2024-05-08 07:59:29,721 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.163380 Performance: 62.728 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 07:59:35,960 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 89.612 -23912 9821.6 -33734 -33734 -0.00080005 -0.00028573 -0.00020954 4.1772e+05 2024-05-08 07:59:50,623 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.149014 Performance: 62.737 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 07:59:56,841 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 89.722 -23619 9833.7 -33453 -33453 -0.00038097 -0.00038097 -0.00055241 4.1797e+05 2024-05-08 08:00:11,729 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.148728 Performance: 62.745 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 08:00:26,892 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 90.838 -23781 9956 -33737 -33737 -0.00064766 -0.000781 -0.00049527 4.1817e+05 2024-05-08 08:00:41,801 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.154474 Performance: 62.742 ns/day 0.383 hours/ns 3.631 steps/s 2024-05-08 08:00:48,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 89.107 -23961 9766.2 -33727 -33727 -0.00053336 -0.00036193 -0.00049527 4.1839e+05 2024-05-08 08:01:04,249 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.163132 Performance: 62.748 ns/day 0.382 hours/ns 3.631 steps/s 2024-05-08 08:01:10,764 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 91.144 -23962 9989.5 -33951 -33951 -0.00061432 -0.00011429 -0.00064766 4.1863e+05 2024-05-08 08:01:26,465 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.160865 Performance: 62.755 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 08:01:32,295 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 88.759 -24107 9728.1 -33836 -33836 -0.00022858 -0.00034288 -0.00013334 4.1886e+05 2024-05-08 08:01:48,127 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.160053 Performance: 62.762 ns/day 0.382 hours/ns 3.632 steps/s 2024-05-08 08:01:53,657 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 90.456 -23643 9914.1 -33558 -33558 -0.00059051 -0.00043812 -0.00069528 4.1913e+05 2024-05-08 08:02:09,229 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.162547 Performance: 62.771 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 08:02:15,055 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 90.398 -23813 9907.7 -33720 -33720 -0.00081909 -0.00057146 -0.00021906 4.1935e+05 2024-05-08 08:02:30,582 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.161967 Performance: 62.778 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 08:02:38,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 89.782 -23996 9840.2 -33836 -33836 -0.00022858 -0.00047622 -0.00059051 4.196e+05 2024-05-08 08:02:53,920 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.165919 Performance: 62.784 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 08:03:00,457 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 91.477 -23710 10026 -33736 -33736 -0.00076195 -0.00062861 -0.00026668 4.1988e+05 2024-05-08 08:03:16,354 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.158415 Performance: 62.790 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 08:03:23,351 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 91.013 -23649 9975.1 -33624 -33624 -0.00060956 -0.00032383 -0.00024763 4.2011e+05 2024-05-08 08:03:38,472 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.157123 Performance: 62.797 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 08:03:43,870 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 90.863 -23678 9958.6 -33636 -33636 -0.00040002 -0.00053336 -0.00047622 4.2032e+05 2024-05-08 08:03:58,947 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.144747 Performance: 62.806 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 08:04:04,460 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 89.955 -23838 9859.2 -33698 -33698 -0.00051431 -0.00068575 -0.0003524 4.2059e+05 2024-05-08 08:04:21,695 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.142493 Performance: 62.812 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 08:04:27,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 89.464 -23640 9805.3 -33445 -33445 -0.00060956 -0.00076195 -0.00019049 4.2088e+05 2024-05-08 08:04:42,634 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.162250 Performance: 62.820 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 08:04:52,675 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 90.339 -23764 9901.3 -33665 -33665 -0.00026668 -0.00040002 -0.00083814 4.2105e+05 2024-05-08 08:05:08,090 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.161416 Performance: 62.823 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 08:05:13,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 90.123 -23893 9877.6 -33770 -33770 -0.00049527 -0.0007429 -0.00017144 4.2131e+05 2024-05-08 08:05:30,245 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.158403 Performance: 62.830 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 08:05:36,216 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 89.035 -23984 9758.4 -33742 -33742 -9.5243e-05 -0.00022858 -0.00017144 4.216e+05 2024-05-08 08:05:51,920 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.152805 Performance: 62.837 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 08:05:58,941 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 90.781 -23821 9949.7 -33770 -33770 -0.00045717 -0.0006667 -0.00080005 4.2183e+05 2024-05-08 08:06:14,736 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.161660 Performance: 62.843 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 08:06:20,434 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 88.835 -23962 9736.4 -33698 -33698 -0.00011429 -9.5243e-05 -0.00059051 4.2204e+05 2024-05-08 08:06:36,556 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.169932 Performance: 62.850 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 08:06:42,859 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 89.303 -23863 9787.7 -33651 -33651 -0.00057146 -0.00029525 -0.00090481 4.2221e+05 2024-05-08 08:06:58,629 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.169745 Performance: 62.857 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:07:06,167 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 89.422 -24075 9800.8 -33876 -33876 -0.00049527 -0.00060956 -0.00019049 4.2243e+05 2024-05-08 08:07:22,164 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.161571 Performance: 62.862 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:07:42,330 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 90.931 -23703 9966.2 -33669 -33669 -0.00049527 -0.00038097 -0.00046669 4.2269e+05 2024-05-08 08:07:56,740 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.141195 Performance: 62.853 ns/day 0.382 hours/ns 3.637 steps/s 2024-05-08 08:08:03,569 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 90.669 -23639 9937.5 -33576 -33576 -0.00036193 -0.00030478 -0.00059051 4.2291e+05 2024-05-08 08:08:19,409 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.150202 Performance: 62.859 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:08:25,651 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 90.649 -23630 9935.3 -33565 -33565 -0.00067147 -0.00054289 -0.0007048 4.2316e+05 2024-05-08 08:08:40,545 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.155017 Performance: 62.867 ns/day 0.382 hours/ns 3.638 steps/s 2024-05-08 08:08:46,567 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 90.39 -23796 9906.9 -33703 -33703 -0.00038097 -0.00028097 -0.00019049 4.2338e+05 2024-05-08 08:09:00,878 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.132331 Performance: 62.876 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:09:04,939 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 89.948 -23963 9858.4 -33821 -33821 -0.00038097 -0.00036193 -0.00015239 4.2359e+05 2024-05-08 08:09:22,608 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.161133 Performance: 62.883 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:09:30,135 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 89.493 -23790 9808.6 -33598 -33598 -0.00060956 -7.6195e-05 -0.00072385 4.2383e+05 2024-05-08 08:09:46,217 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.147777 Performance: 62.888 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:09:58,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 89.375 -23801 9795.6 -33596 -33596 -0.00049527 -0.00034288 -0.0007429 4.2405e+05 2024-05-08 08:10:15,369 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.159427 Performance: 62.886 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:10:24,310 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 89.321 -23980 9789.7 -33770 -33770 -0.00057146 -0.00038097 -0.00064766 4.2426e+05 2024-05-08 08:10:41,166 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.152903 Performance: 62.888 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 08:10:46,251 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 88.909 -24009 9744.5 -33754 -33754 -0.00027621 -0.00057146 -0.00072385 4.2452e+05 2024-05-08 08:11:02,826 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.155282 Performance: 62.896 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 08:11:07,172 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 89.408 -23941 9799.2 -33740 -33740 -0.00041907 -0.00026668 -0.0003524 4.2475e+05 2024-05-08 08:11:24,992 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.155878 Performance: 62.902 ns/day 0.382 hours/ns 3.640 steps/s 2024-05-08 08:11:30,230 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 88.886 -23930 9742.1 -33672 -33672 -0.00041907 -0.0003524 -0.00044764 4.2502e+05 2024-05-08 08:11:46,234 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.154033 Performance: 62.910 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:11:53,229 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 91.661 -23832 10046 -33878 -33878 -0.00025716 1.9049e-05 -0.00076195 4.252e+05 2024-05-08 08:12:09,563 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.237512 Performance: 62.915 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:12:19,543 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 90.19 -24067 9885 -33952 -33952 -0.00087624 -0.0007429 -0.00060956 4.2539e+05 2024-05-08 08:12:34,929 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.146516 Performance: 62.918 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 08:12:40,392 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 90.364 -23968 9904 -33872 -33872 -0.00049527 -0.00064766 -0.00061908 4.2564e+05 2024-05-08 08:12:55,655 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.139215 Performance: 62.926 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:13:01,780 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 88.858 -23938 9739 -33677 -33677 -0.00053336 -0.00038097 -0.00049527 4.2591e+05 2024-05-08 08:13:15,592 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.140088 Performance: 62.936 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:13:24,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 89.57 -23911 9817 -33728 -33728 -0.00064766 -0.00051431 -0.00068575 4.2612e+05 2024-05-08 08:13:40,352 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.155161 Performance: 62.939 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 08:13:46,251 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 90.814 -23661 9953.3 -33615 -33615 -7.6195e-05 -0.00072385 -0.00072385 4.2636e+05 2024-05-08 08:13:59,717 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.133845 Performance: 62.949 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:14:07,723 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 90.598 -23795 9929.6 -33724 -33724 -0.00076195 -0.00062861 -0.00083814 4.2661e+05 2024-05-08 08:14:22,935 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.154561 Performance: 62.955 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:14:29,590 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 89.816 -23936 9843.9 -33780 -33780 -0.00062861 -0.00041907 -0.00080005 4.2684e+05 2024-05-08 08:14:44,839 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.154436 Performance: 62.962 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:15:05,977 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 90.783 -23683 9949.9 -33633 -33633 -0.0003905 -0.00068575 -0.00057146 4.2705e+05 2024-05-08 08:15:21,992 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.149607 Performance: 62.949 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:15:29,984 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 89.201 -23818 9776.5 -33594 -33594 -0.00032383 -0.00026668 -0.00022858 4.273e+05 2024-05-08 08:15:46,942 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.149675 Performance: 62.953 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:15:53,126 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 89.483 -23675 9807.4 -33482 -33482 -0.00034288 -0.00065718 -0.00020001 4.2755e+05 2024-05-08 08:16:09,514 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.150418 Performance: 62.959 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 08:16:13,749 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 88.421 -23952 9691 -33643 -33643 -0.00030478 -0.00057146 -0.00076195 4.2778e+05 2024-05-08 08:16:30,983 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.149133 Performance: 62.966 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:16:36,678 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 90.318 -23877 9899 -33776 -33776 -0.00045717 -0.00011429 -0.00053336 4.2804e+05 2024-05-08 08:16:52,942 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.149162 Performance: 62.973 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 08:17:00,677 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 91.521 -23696 10031 -33726 -33726 -0.00038097 -0.00049527 -0.00060003 4.2822e+05 2024-05-08 08:17:16,146 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.148231 Performance: 62.978 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:17:23,250 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 89.949 -23957 9858.5 -33816 -33816 -0.00038097 -0.00055717 -0.00045717 4.2843e+05 2024-05-08 08:17:38,358 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.133581 Performance: 62.985 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:17:44,440 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 88.947 -23807 9748.7 -33556 -33556 -0.00049527 -0.00076195 -0.00085719 4.2871e+05 2024-05-08 08:18:00,373 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.147757 Performance: 62.992 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 08:18:05,616 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 89.179 -23814 9774.1 -33588 -33588 -0.00062861 -0.00083814 -0.0007048 4.2892e+05 2024-05-08 08:18:19,891 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.147172 Performance: 63.001 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 08:18:25,544 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 90.007 -23636 9864.9 -33501 -33501 -2.8573e-05 -0.0003524 -0.00049527 4.2912e+05 2024-05-08 08:18:41,397 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.138104 Performance: 63.009 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 08:18:46,358 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 89.325 -23718 9790.1 -33508 -33508 -0.00041907 -6.667e-05 -0.00064766 4.2938e+05 2024-05-08 08:19:02,566 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.148228 Performance: 63.017 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:19:07,987 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 89.515 -23920 9811 -33731 -33731 -0.00059051 -0.00057146 -0.00024763 4.2958e+05 2024-05-08 08:19:23,981 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.154691 Performance: 63.024 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 08:19:29,468 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 90.872 -23819 9959.6 -33778 -33778 -0.00055241 -0.00045717 -0.00067623 4.2981e+05 2024-05-08 08:19:45,235 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.162926 Performance: 63.032 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:19:50,675 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 90.195 -23850 9885.4 -33735 -33735 -0.00040002 -0.00020001 -0.00045717 4.3005e+05 2024-05-08 08:20:06,521 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.156167 Performance: 63.039 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:20:13,195 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 90.281 -23762 9894.9 -33657 -33657 -0.00055241 -0.00049527 -0.00040002 4.3033e+05 2024-05-08 08:20:29,866 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.157949 Performance: 63.045 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 08:20:34,831 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 90.706 -23841 9941.4 -33783 -33783 -0.00038812 -0.00041907 -0.00056194 4.3053e+05 2024-05-08 08:20:50,857 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.158193 Performance: 63.052 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:20:56,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 89.861 -23885 9848.8 -33734 -33734 -0.00057146 -0.00028573 -0.00012382 4.3078e+05 2024-05-08 08:21:12,477 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.164231 Performance: 63.060 ns/day 0.381 hours/ns 3.649 steps/s 2024-05-08 08:21:19,619 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 90.522 -23952 9921.4 -33874 -33874 -0.00024763 -0.00030478 -0.00037145 4.3102e+05 2024-05-08 08:21:35,251 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.158997 Performance: 63.065 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:21:41,151 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 89.283 -24157 9785.5 -33942 -33942 -0.00019049 -0.00068575 -0.00064766 4.3122e+05 2024-05-08 08:21:56,661 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.144535 Performance: 63.073 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:22:14,892 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 89.861 -24001 9848.9 -33850 -33850 -0.00091434 -0.00025716 -0.00053336 4.3146e+05 2024-05-08 08:22:30,128 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.132420 Performance: 63.065 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:22:39,115 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 89.491 -24104 9808.3 -33913 -33913 -0.0003905 -0.00068575 -0.00060956 4.3168e+05 2024-05-08 08:22:54,628 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.155623 Performance: 63.069 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 08:23:00,054 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 90.779 -23924 9949.4 -33874 -33874 -0.00050479 -0.00034764 -0.00053336 4.3188e+05 2024-05-08 08:23:15,537 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.161014 Performance: 63.077 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 08:23:22,069 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 89.087 -23997 9764 -33761 -33761 -0.00049527 -0.00020954 -0.00022858 4.3214e+05 2024-05-08 08:23:37,717 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.163977 Performance: 63.084 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:23:44,024 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 90.273 -23826 9894 -33720 -33720 -0.00030478 -0.00057146 -0.00085719 4.324e+05 2024-05-08 08:23:59,606 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.157839 Performance: 63.090 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:24:06,673 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 88.708 -23868 9722.5 -33590 -33590 -0.00064766 -0.00034288 -0.00080005 4.3263e+05 2024-05-08 08:24:22,659 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.164405 Performance: 63.096 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 08:24:29,790 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 90.39 -23783 9906.9 -33690 -33690 -0.00040002 -0.00059051 -0.00030478 4.3286e+05 2024-05-08 08:24:45,895 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.196920 Performance: 63.101 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:24:49,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 91.353 -23855 10012 -33868 -33868 -0.00025716 -0.00055241 -0.00020954 4.3303e+05 2024-05-08 08:25:07,535 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.158989 Performance: 63.108 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:25:14,723 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 90.101 -23947 9875.2 -33822 -33822 3.8097e-05 -0.00020954 -0.00057146 4.333e+05 2024-05-08 08:25:30,969 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.159103 Performance: 63.113 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 08:25:36,564 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 89.644 -23969 9825.1 -33794 -33794 -0.00034288 -0.00011429 -0.00030478 4.3354e+05 2024-05-08 08:25:53,685 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.163967 Performance: 63.119 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:25:59,209 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 89.422 -23919 9800.7 -33720 -33720 -0.00028573 -0.00076195 -0.00030478 4.3379e+05 2024-05-08 08:26:14,926 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.159811 Performance: 63.126 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:26:24,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 89.748 -24202 9836.5 -34039 -34039 -0.00050479 -0.00033335 -0.00011429 4.3399e+05 2024-05-08 08:26:39,100 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.152371 Performance: 63.130 ns/day 0.380 hours/ns 3.653 steps/s 2024-05-08 08:26:47,030 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 90.052 -23983 9869.8 -33853 -33853 -0.00043812 -0.00028573 -0.00055003 4.342e+05 2024-05-08 08:27:02,708 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.140879 Performance: 63.135 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:27:11,666 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 90.076 -23836 9872.4 -33709 -33709 -0.000781 -0.00045717 -0.00038097 4.3447e+05 2024-05-08 08:27:26,972 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.142586 Performance: 63.139 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:27:35,079 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 90.886 -23890 9961.2 -33851 -33851 -0.00064289 -0.00057146 -0.00030478 4.3468e+05 2024-05-08 08:27:50,647 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.152845 Performance: 63.143 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 08:27:55,806 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 90.342 -23971 9901.6 -33873 -33873 -0.00063813 -0.00010477 -0.00013334 4.3491e+05 2024-05-08 08:28:11,364 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.154505 Performance: 63.152 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:28:21,483 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 90.198 -23995 9885.8 -33881 -33881 -0.00041907 -0.00072385 -0.00011429 4.3514e+05 2024-05-08 08:28:37,419 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.158368 Performance: 63.153 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:28:42,934 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 89.216 -23919 9778.2 -33697 -33697 -0.00051431 -0.00085719 -0.00057146 4.354e+05 2024-05-08 08:29:00,110 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.154504 Performance: 63.159 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:29:08,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 90.015 -24006 9865.8 -33872 -33872 -0.00038097 -0.00045717 -0.00064766 4.3563e+05 2024-05-08 08:29:24,262 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.152114 Performance: 63.163 ns/day 0.380 hours/ns 3.655 steps/s 2024-05-08 08:29:28,978 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 90.99 -23730 9972.6 -33702 -33702 -0.00055241 -0.00059051 -0.00030478 4.359e+05 2024-05-08 08:29:47,146 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.143776 Performance: 63.168 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:29:53,808 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 90.633 -23957 9933.5 -33890 -33890 -0.00026668 -0.00056194 -0.00022858 4.3613e+05 2024-05-08 08:30:09,988 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.141487 Performance: 63.174 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:30:16,435 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 91.173 -23604 9992.6 -33597 -33597 -0.00032383 -0.00063813 -0.00030478 4.3635e+05 2024-05-08 08:30:32,225 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.137928 Performance: 63.180 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:30:49,599 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 91.958 -23720 10079 -33798 -33798 -0.00036193 -0.00020954 -0.00079528 4.3655e+05 2024-05-08 08:31:04,207 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.145425 Performance: 63.175 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:31:11,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 89.83 -23873 9845.5 -33719 -33719 -0.00044764 -0.00049527 -0.00041907 4.3681e+05 2024-05-08 08:31:26,054 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.153098 Performance: 63.181 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 08:31:32,038 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 90.618 -23766 9931.9 -33698 -33698 -0.00032383 -0.00061908 -0.00032383 4.3707e+05 2024-05-08 08:31:46,583 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.145386 Performance: 63.190 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:31:53,939 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 90.157 -23910 9881.3 -33792 -33792 -0.00057146 -0.0004286 -0.00071433 4.3729e+05 2024-05-08 08:32:08,029 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.139513 Performance: 63.197 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:32:22,453 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 89.85 -23948 9847.7 -33796 -33796 -0.00015239 -0.00063813 -0.00059051 4.3751e+05 2024-05-08 08:32:38,032 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.149931 Performance: 63.194 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:32:45,656 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 90.543 -23759 9923.6 -33682 -33682 -7.6195e-05 -0.00025716 -0.00053336 4.3771e+05 2024-05-08 08:33:01,703 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.160591 Performance: 63.198 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 08:33:08,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 90.549 -23820 9924.3 -33744 -33744 -0.00026668 -0.0004286 -7.6195e-05 4.3799e+05 2024-05-08 08:33:24,563 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.148432 Performance: 63.204 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:33:34,800 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 89.718 -24065 9833.2 -33898 -33898 -0.00060956 -0.00054289 -0.00050955 4.3821e+05 2024-05-08 08:33:50,171 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.146437 Performance: 63.206 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:33:55,612 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 89.339 -23979 9791.7 -33771 -33771 -0.00044764 -0.00030478 -0.00083814 4.3846e+05 2024-05-08 08:34:11,432 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.150282 Performance: 63.213 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 08:34:17,381 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 90.23 -24009 9889.4 -33898 -33898 -0.00062861 -0.00060003 -0.00076195 4.3867e+05 2024-05-08 08:34:33,030 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.160447 Performance: 63.220 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:34:39,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 89.621 -24082 9822.5 -33905 -33905 -0.00038097 -0.00036193 -0.00072385 4.3882e+05 2024-05-08 08:34:54,899 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.161655 Performance: 63.227 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:35:03,986 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 89.756 -23905 9837.3 -33742 -33742 -0.00045717 -0.00059051 -0.00041907 4.3907e+05 2024-05-08 08:35:19,297 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.151857 Performance: 63.231 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:35:26,007 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 89.447 -24107 9803.5 -33910 -33910 -0.00057146 -0.00088576 -0.00068575 4.3927e+05 2024-05-08 08:35:41,509 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.141770 Performance: 63.237 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 08:35:48,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 90.416 -23870 9909.7 -33779 -33779 -0.00026668 -0.00019049 -0.00047622 4.395e+05 2024-05-08 08:36:04,480 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.136748 Performance: 63.242 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:36:08,370 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 90.285 -23867 9895.4 -33762 -33762 -0.00017144 -0.00076195 -0.00080005 4.3974e+05 2024-05-08 08:36:24,894 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.147401 Performance: 63.251 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:36:32,003 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 90.669 -23861 9937.4 -33799 -33799 -0.00049527 -0.00022858 -0.0003524 4.3999e+05 2024-05-08 08:36:46,958 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.150543 Performance: 63.257 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:36:55,424 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 90.337 -23868 9901 -33769 -33769 -0.00045717 -0.00075242 -0.00045717 4.4023e+05 2024-05-08 08:37:11,793 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.149609 Performance: 63.260 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:37:20,946 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 89.496 -23968 9808.9 -33777 -33777 -0.00026668 -0.00053336 -0.00068575 4.4048e+05 2024-05-08 08:37:37,332 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.141923 Performance: 63.263 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:37:57,803 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 89.623 -23893 9822.8 -33716 -33716 -0.00055717 -0.00073337 -0.00034288 4.4074e+05 2024-05-08 08:38:14,815 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.166668 Performance: 63.250 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:38:35,443 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 88.883 -24107 9741.7 -33848 -33848 -0.00055241 -0.00022382 -0.00017144 4.4093e+05 2024-05-08 08:38:49,411 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.144424 Performance: 63.241 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:39:10,178 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 89.791 -23881 9841.3 -33722 -33722 -0.00028573 -0.00049527 -0.00068575 4.4118e+05 2024-05-08 08:39:25,689 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.145396 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:39:35,070 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 91.072 -23689 9981.6 -33670 -33670 -0.00030478 -0.00051431 -0.00041907 4.4142e+05 2024-05-08 08:39:51,290 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.147725 Performance: 63.232 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 08:39:57,569 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 90.048 -24128 9869.4 -33997 -33997 -0.00018096 -0.00030002 -0.00055241 4.4166e+05 2024-05-08 08:40:12,976 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.153816 Performance: 63.239 ns/day 0.380 hours/ns 3.660 steps/s 2024-05-08 08:40:22,219 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 89.878 -23697 9850.7 -33548 -33548 -0.00043812 -0.00064766 -0.00053336 4.4194e+05 2024-05-08 08:40:36,708 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.147558 Performance: 63.244 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:40:43,556 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 88.819 -24242 9734.6 -33976 -33976 -0.00049527 -0.00059051 1.9049e-05 4.4214e+05 2024-05-08 08:41:00,601 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.136672 Performance: 63.248 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:41:07,604 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 89.94 -23746 9857.6 -33603 -33603 -0.00037145 -0.00049527 -0.00081909 4.4243e+05 2024-05-08 08:41:23,446 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.159083 Performance: 63.253 ns/day 0.379 hours/ns 3.660 steps/s 2024-05-08 08:41:29,072 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 88.856 -23975 9738.7 -33714 -33714 -0.00057146 -0.00036193 -0.00082862 4.4264e+05 2024-05-08 08:41:44,644 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.164077 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:41:53,163 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 89.9 -23992 9853.1 -33845 -33845 -0.00046669 -0.00089529 -0.0007048 4.4284e+05 2024-05-08 08:42:08,401 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.153785 Performance: 63.265 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:42:16,377 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 89.225 -23827 9779.1 -33606 -33606 -5.7146e-05 -0.00010477 -0.00062861 4.4312e+05 2024-05-08 08:42:31,921 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.152248 Performance: 63.270 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 08:42:38,800 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 89.408 -24044 9799.3 -33843 -33843 -0.00054289 -0.0006667 -0.00047622 4.4333e+05 2024-05-08 08:42:54,462 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.170142 Performance: 63.276 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:43:00,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 89.841 -23891 9846.6 -33738 -33738 -0.00030478 -0.00072385 -0.00019049 4.4356e+05 2024-05-08 08:43:15,664 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.166718 Performance: 63.283 ns/day 0.379 hours/ns 3.662 steps/s 2024-05-08 08:43:21,830 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 89.817 -23980 9844 -33824 -33824 -0.00043812 -6.667e-05 -0.00045717 4.4379e+05 2024-05-08 08:43:37,337 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.157491 Performance: 63.290 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:43:43,141 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 90.326 -24032 9899.8 -33931 -33931 -0.00045717 -9.5243e-05 -0.00015239 4.4402e+05 2024-05-08 08:43:58,616 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.155365 Performance: 63.297 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:44:03,888 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 89.327 -23816 9790.4 -33607 -33607 -0.00048574 -0.00053336 -0.00057146 4.4424e+05 2024-05-08 08:44:19,434 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.161297 Performance: 63.305 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 08:44:24,627 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 89.432 -24066 9801.9 -33868 -33868 -0.0007429 -0.00080005 -0.00053336 4.4446e+05 2024-05-08 08:44:39,543 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.161445 Performance: 63.314 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 08:44:43,691 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 88.702 -24110 9721.9 -33832 -33832 -0.00057146 -0.00080005 -0.00068575 4.447e+05 2024-05-08 08:45:00,410 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.153292 Performance: 63.322 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 08:45:13,914 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 89.568 -24012 9816.7 -33829 -33829 -0.00034288 -0.00044764 -0.0003143 4.4489e+05 2024-05-08 08:45:28,720 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.157815 Performance: 63.320 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 08:45:35,814 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 90.178 -23713 9883.6 -33597 -33597 -0.00045717 -0.00047622 -0.00086672 4.4513e+05 2024-05-08 08:45:51,317 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.158862 Performance: 63.326 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 08:45:55,533 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 90.921 -23491 9965.1 -33456 -33456 -0.00030478 -7.6195e-05 -0.00072385 4.4541e+05 2024-05-08 08:46:13,022 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.156423 Performance: 63.333 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 08:46:19,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 90.539 -23866 9923.2 -33789 -33789 -0.00056194 -0.00026668 -0.00040955 4.4558e+05 2024-05-08 08:46:33,416 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.135168 Performance: 63.341 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 08:46:45,310 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 90.168 -23641 9882.5 -33524 -33524 -0.00053336 -0.00076195 -0.00027621 4.4584e+05 2024-05-08 08:47:00,614 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.141910 Performance: 63.341 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 08:47:07,299 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 89.844 -23898 9847 -33745 -33745 -0.0003143 -0.00059051 -0.00028573 4.4601e+05 2024-05-08 08:47:22,558 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.151500 Performance: 63.348 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 08:47:28,737 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 90.836 -23853 9955.8 -33809 -33809 -0.00044764 -0.00047622 -0.00060956 4.463e+05 2024-05-08 08:47:44,061 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.147779 Performance: 63.355 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 08:47:50,555 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 90.502 -23815 9919.2 -33734 -33734 -0.00041907 -0.00057146 -0.00045717 4.4652e+05 2024-05-08 08:48:05,805 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.172190 Performance: 63.361 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 08:48:11,169 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 89.759 -23871 9837.7 -33709 -33709 -0.0007048 -0.00076195 -0.00077623 4.4671e+05 2024-05-08 08:48:27,097 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.141009 Performance: 63.369 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 08:48:35,292 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 90.19 -23856 9884.9 -33741 -33741 -0.00022858 -0.00076195 -0.00010477 4.4697e+05 2024-05-08 08:48:50,989 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.144530 Performance: 63.373 ns/day 0.379 hours/ns 3.667 steps/s 2024-05-08 08:48:57,149 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 89.041 -23870 9759 -33629 -33629 -0.00022858 -0.00059051 -0.00030478 4.4726e+05 2024-05-08 08:49:13,720 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.147193 Performance: 63.378 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:49:19,280 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 91.779 -23764 10059 -33823 -33823 -0.00056194 -0.00013334 -0.00064766 4.4747e+05 2024-05-08 08:49:34,450 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.153559 Performance: 63.386 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:49:42,811 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 89.637 -23930 9824.3 -33755 -33755 -0.00053336 -0.00043812 -0.00015239 4.4768e+05 2024-05-08 08:49:59,704 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.140093 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:50:19,887 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 89.366 -23864 9794.7 -33658 -33658 -0.00043812 -0.00075242 -0.00058099 4.4788e+05 2024-05-08 08:50:35,315 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.166520 Performance: 63.379 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:50:42,294 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 91.102 -23851 9984.9 -33836 -33836 -0.00015239 -0.00068099 -0.00050479 4.481e+05 2024-05-08 08:51:00,062 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.170661 Performance: 63.382 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:51:07,004 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 90.532 -23824 9922.4 -33746 -33746 -0.00019049 -0.00067623 -0.00041907 4.4834e+05 2024-05-08 08:51:21,415 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.151653 Performance: 63.389 ns/day 0.379 hours/ns 3.668 steps/s 2024-05-08 08:51:26,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 88.153 -24074 9661.7 -33736 -33736 -0.00040955 -0.00027621 -0.00034288 4.4861e+05 2024-05-08 08:51:42,692 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.149859 Performance: 63.396 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 08:51:49,757 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 89.818 -24076 9844.2 -33920 -33920 -0.00057146 -0.00064766 -0.00026668 4.4881e+05 2024-05-08 08:52:03,616 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.152449 Performance: 63.404 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 08:52:14,120 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 90.118 -23796 9877 -33673 -33673 -0.00029049 -0.00020954 -0.00036193 4.4909e+05 2024-05-08 08:52:29,233 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.153211 Performance: 63.406 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 08:52:34,945 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 90.629 -23701 9933 -33635 -33635 0.00049527 -0.00080005 -8.5719e-05 4.493e+05 2024-05-08 08:52:50,300 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.156709 Performance: 63.413 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 08:52:55,988 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 89.915 -24039 9854.8 -33894 -33894 -0.00028097 -0.00083814 -0.00081909 4.4952e+05 2024-05-08 08:53:10,928 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.135950 Performance: 63.421 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 08:53:16,308 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 90.001 -23832 9864.2 -33696 -33696 -0.00037145 -0.00034288 -0.00020954 4.4979e+05 2024-05-08 08:53:31,698 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.141654 Performance: 63.429 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 08:53:37,944 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 88.615 -24035 9712.3 -33748 -33748 -0.00040002 -0.000781 -0.00076195 4.5e+05 2024-05-08 08:53:53,432 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.141557 Performance: 63.435 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 08:53:59,203 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 90.542 -23668 9923.5 -33591 -33591 -0.0003905 -0.00045717 -0.00057146 4.5029e+05 2024-05-08 08:54:15,161 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.149252 Performance: 63.442 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 08:54:21,033 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 88.839 -24049 9736.8 -33786 -33786 -0.00052384 -0.0007048 -0.00032383 4.5049e+05 2024-05-08 08:54:36,884 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.166446 Performance: 63.449 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 08:54:42,851 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 88.974 -23901 9751.7 -33653 -33653 -0.00025716 -0.00025716 -0.00050955 4.5069e+05 2024-05-08 08:54:58,100 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.146372 Performance: 63.456 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 08:55:05,731 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 89.987 -23929 9862.7 -33792 -33792 -0.00060956 -0.0006548 -0.00011429 4.5094e+05 2024-05-08 08:55:21,448 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.145236 Performance: 63.461 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 08:55:26,713 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 90.368 -23766 9904.5 -33671 -33671 -0.00040002 -0.00084767 -0.00030478 4.5117e+05 2024-05-08 08:55:42,833 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.152265 Performance: 63.468 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 08:55:48,411 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 89.678 -23734 9828.8 -33562 -33562 3.8097e-05 -0.00034288 -0.00068575 4.5141e+05 2024-05-08 08:56:04,302 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.164203 Performance: 63.475 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 08:56:09,931 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 89.386 -23611 9796.8 -33408 -33408 -0.00051431 -0.00062861 -0.00025716 4.517e+05 2024-05-08 08:56:24,453 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.144427 Performance: 63.483 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 08:56:32,224 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 90.929 -23517 9965.9 -33483 -33483 -0.00053336 -0.00075242 -0.00030478 4.5187e+05 2024-05-08 08:56:47,292 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.139616 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 08:56:56,484 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 91.888 -23636 10071 -33707 -33707 -0.00058099 -0.00015239 -0.0007429 4.5208e+05 2024-05-08 08:57:14,452 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.148888 Performance: 63.489 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 08:57:20,438 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 89.831 -23785 9845.5 -33631 -33631 -0.00015239 -0.00045717 -0.00017144 4.5233e+05 2024-05-08 08:57:36,844 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.150770 Performance: 63.494 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 08:57:42,686 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 90.474 -23934 9916.1 -33850 -33850 -0.00049527 -0.00041907 -0.00076195 4.5252e+05 2024-05-08 08:57:58,882 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.149087 Performance: 63.501 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 08:58:04,493 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 90.059 -23646 9870.5 -33516 -33516 -0.00045717 -0.00064766 -0.00068575 4.5281e+05 2024-05-08 08:58:21,371 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.144286 Performance: 63.506 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 08:58:24,994 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 90.356 -23876 9903.2 -33779 -33779 -0.00045717 -0.00068575 -0.00059051 4.53e+05 2024-05-08 08:58:42,280 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.151185 Performance: 63.514 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 08:58:47,561 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 90.456 -23976 9914.1 -33890 -33890 -0.00050479 -0.00053336 -0.00030954 4.5319e+05 2024-05-08 08:59:03,084 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.168505 Performance: 63.521 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 08:59:07,605 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 93.076 -23588 10201 -33789 -33789 -0.00030478 -0.00019049 -0.00017144 4.5346e+05 2024-05-08 08:59:23,104 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.165446 Performance: 63.530 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 08:59:28,743 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 89.401 -23826 9798.5 -33624 -33624 -0.00047622 -0.00060956 -0.00055241 4.5369e+05 2024-05-08 08:59:43,860 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.157615 Performance: 63.538 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 08:59:47,472 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 91.444 -23648 10022 -33670 -33670 -0.00030478 -0.00041907 -0.00054289 4.5393e+05 2024-05-08 09:00:04,508 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.156994 Performance: 63.546 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:00:16,146 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 89.691 -23990 9830.3 -33820 -33820 -0.0003905 -6.667e-05 -0.00019049 4.5413e+05 2024-05-08 09:00:30,898 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.139681 Performance: 63.547 ns/day 0.378 hours/ns 3.677 steps/s 2024-05-08 09:00:36,643 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 88.733 -24049 9725.2 -33774 -33774 -0.00015239 -0.00095243 -0.00049527 4.544e+05 2024-05-08 09:00:52,201 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.144363 Performance: 63.554 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:00:59,202 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 90.453 -23793 9913.7 -33707 -33707 -0.00065718 -0.00028573 -0.00041907 4.5465e+05 2024-05-08 09:01:13,993 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.157957 Performance: 63.560 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 09:01:19,648 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 89.197 -23948 9776.1 -33724 -33724 -0.00091434 -0.00052384 -0.00057146 4.5487e+05 2024-05-08 09:01:34,826 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.157715 Performance: 63.568 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:01:41,820 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 89.277 -24055 9784.8 -33840 -33840 -0.00065718 -0.00034288 -0.00043812 4.5507e+05 2024-05-08 09:01:56,979 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.161386 Performance: 63.574 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:02:02,177 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 89.944 -23723 9858 -33581 -33581 -0.00021906 -3.8097e-05 -0.00085719 4.5533e+05 2024-05-08 09:02:17,782 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.149996 Performance: 63.581 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 09:02:20,918 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 89.816 -23878 9843.9 -33722 -33722 -0.00057146 -9.0481e-05 -0.00085719 4.5553e+05 2024-05-08 09:02:38,422 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.155599 Performance: 63.589 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:03:07,027 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 89.644 -23978 9825.1 -33803 -33803 -0.00045717 -0.00053336 -0.00015239 4.5576e+05 2024-05-08 09:03:22,275 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.155896 Performance: 63.569 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:03:33,611 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 91.184 -23632 9993.9 -33626 -33626 -0.00041907 -0.00064766 -0.00032383 4.5596e+05 2024-05-08 09:03:49,008 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.167573 Performance: 63.570 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 09:03:54,490 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 90.615 -23846 9931.5 -33777 -33777 -0.00032383 -0.00028573 -0.00060956 4.562e+05 2024-05-08 09:04:09,958 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.153907 Performance: 63.577 ns/day 0.377 hours/ns 3.679 steps/s 2024-05-08 09:04:16,782 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 90.172 -23830 9883 -33713 -33713 -0.00064766 -0.0004286 -0.00020954 4.5647e+05 2024-05-08 09:04:32,543 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.157479 Performance: 63.583 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:04:36,964 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 90.198 -23900 9885.8 -33786 -33786 -0.00022858 -0.00060956 -0.00076195 4.5668e+05 2024-05-08 09:04:53,682 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.148346 Performance: 63.590 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:05:00,066 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 89.32 -23984 9789.5 -33774 -33774 -0.00038097 -0.00072385 -0.0007048 4.5691e+05 2024-05-08 09:05:15,971 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.152459 Performance: 63.596 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:05:27,533 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 90.712 -23979 9942.2 -33921 -33921 -0.00038097 -0.00085719 -0.00044764 4.5715e+05 2024-05-08 09:05:41,714 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.143343 Performance: 63.598 ns/day 0.377 hours/ns 3.680 steps/s 2024-05-08 09:05:48,607 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 90.596 -23795 9929.4 -33724 -33724 -0.00050955 -0.00050955 -0.0007048 4.5741e+05 2024-05-08 09:06:04,166 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.158993 Performance: 63.603 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:06:13,314 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 90.219 -23970 9888.1 -33858 -33858 -0.00047622 -0.0003143 -0.00080957 4.5761e+05 2024-05-08 09:06:29,234 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.160400 Performance: 63.606 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:06:35,089 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 90.597 -24123 9929.5 -34052 -34052 -0.00045717 -0.00038097 -0.0007429 4.5785e+05 2024-05-08 09:06:49,717 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.154863 Performance: 63.614 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 09:06:53,179 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 91.019 -24062 9975.8 -34038 -34038 -8.5719e-05 -0.00034288 -0.00057146 4.5808e+05 2024-05-08 09:07:10,357 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.160839 Performance: 63.621 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 09:07:14,912 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 90.725 -23977 9943.6 -33921 -33921 -0.00045717 -0.00053336 -0.00062861 4.5827e+05 2024-05-08 09:07:30,630 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.165517 Performance: 63.630 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 09:07:38,463 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 90.887 -23812 9961.3 -33773 -33773 -0.00059051 -0.0007048 -0.00095243 4.585e+05 2024-05-08 09:07:54,168 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.162586 Performance: 63.634 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:07:59,732 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 92.584 -23431 10147 -33578 -33578 -0.00029525 -0.00036193 -0.00026668 4.5875e+05 2024-05-08 09:08:15,388 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.153044 Performance: 63.641 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:08:21,829 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 90.334 -23985 9900.8 -33886 -33886 -0.00053813 -0.00049527 -0.00030478 4.5893e+05 2024-05-08 09:08:37,498 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.148065 Performance: 63.647 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:08:46,172 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 88.569 -24131 9707.3 -33839 -33839 -0.00023811 -0.00041907 -0.00053336 4.592e+05 2024-05-08 09:09:01,900 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.154140 Performance: 63.650 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 09:09:09,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 90.776 -23677 9949.2 -33626 -33626 -0.00029764 -0.00040002 -0.00057146 4.5944e+05 2024-05-08 09:09:24,702 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.135507 Performance: 63.655 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 09:09:29,823 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 89.842 -23740 9846.8 -33587 -33587 -0.00026668 -0.00051431 -0.00051431 4.5969e+05 2024-05-08 09:09:46,261 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.144909 Performance: 63.662 ns/day 0.377 hours/ns 3.684 steps/s 2024-05-08 09:09:51,822 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 89.541 -23689 9813.8 -33503 -33503 -0.00041907 -0.00020954 -0.00064766 4.5992e+05 2024-05-08 09:10:07,397 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.171450 Performance: 63.669 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 09:10:13,429 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 88.991 -24263 9753.5 -34016 -34016 -0.00041907 -0.00058099 -0.00076195 4.6016e+05 2024-05-08 09:10:28,457 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.149626 Performance: 63.676 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 09:10:34,785 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 89.957 -23946 9859.3 -33806 -33806 -0.00051431 -0.00064766 -0.00032383 4.604e+05 2024-05-08 09:10:50,358 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.165624 Performance: 63.683 ns/day 0.377 hours/ns 3.685 steps/s 2024-05-08 09:10:56,326 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 91.451 -23919 10023 -33942 -33942 -8.5719e-05 -0.00047622 -7.6195e-05 4.6059e+05 2024-05-08 09:11:12,426 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.163812 Performance: 63.689 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 09:11:17,981 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 90.156 -23898 9881.2 -33779 -33779 -0.00044764 -0.00043812 -0.00025716 4.6086e+05 2024-05-08 09:11:32,721 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.162478 Performance: 63.697 ns/day 0.377 hours/ns 3.686 steps/s 2024-05-08 09:11:37,396 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 89.525 -24019 9812 -33831 -33831 -0.00038097 -0.00053336 -0.00033335 4.6108e+05 2024-05-08 09:11:52,970 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.160897 Performance: 63.705 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 09:11:58,278 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 90.191 -24283 9885.1 -34168 -34168 -0.00043812 -0.00045717 -0.00047622 4.6125e+05 2024-05-08 09:12:13,299 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.165988 Performance: 63.713 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 09:12:18,734 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 89.816 -24159 9843.9 -34003 -34003 -0.00030478 -0.00038097 -0.00024763 4.6151e+05 2024-05-08 09:12:33,851 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.170175 Performance: 63.721 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 09:12:39,627 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 89.327 -24098 9790.4 -33888 -33888 7.6195e-05 -0.00015239 -0.00076195 4.6177e+05 2024-05-08 09:12:54,482 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.154152 Performance: 63.728 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 09:13:00,585 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 89.588 -23962 9819 -33781 -33781 -0.0004286 -0.00055241 -0.00049527 4.6203e+05 2024-05-08 09:13:15,749 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.165219 Performance: 63.735 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 09:13:21,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 90.186 -24044 9884.5 -33929 -33929 -0.00045717 -0.0003524 -0.00060956 4.6225e+05 2024-05-08 09:13:36,899 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.143927 Performance: 63.742 ns/day 0.377 hours/ns 3.689 steps/s 2024-05-08 09:13:42,813 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 89.466 -23799 9805.6 -33605 -33605 -0.0006667 -0.0004286 -0.00056194 4.6253e+05 2024-05-08 09:13:58,270 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.146673 Performance: 63.749 ns/day 0.376 hours/ns 3.689 steps/s 2024-05-08 09:14:04,164 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 90.764 -24080 9947.8 -34028 -34028 -0.00040002 -0.00057146 -0.00089529 4.6271e+05 2024-05-08 09:14:19,936 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.149520 Performance: 63.756 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 09:14:25,760 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 89.634 -23921 9824 -33745 -33745 -0.00041431 -0.00019049 -0.00040955 4.6298e+05 2024-05-08 09:14:41,138 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.158637 Performance: 63.763 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 09:14:55,380 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 89.01 -24028 9755.6 -33783 -33783 -0.00036193 -0.00030478 -0.00041907 4.6319e+05 2024-05-08 09:15:09,822 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.145864 Performance: 63.761 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 09:15:16,243 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 89.352 -23847 9793.1 -33640 -33640 -0.00022858 -0.00057146 -0.00064766 4.6344e+05 2024-05-08 09:15:31,997 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.153019 Performance: 63.767 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 09:15:37,547 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 91.533 -23846 10032 -33878 -33878 7.6195e-05 -0.00034288 -0.00040955 4.6364e+05 2024-05-08 09:15:53,054 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.139523 Performance: 63.774 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 09:15:58,243 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 89.79 -23940 9841.1 -33781 -33781 -0.00034288 -0.00059051 -0.00019049 4.6389e+05 2024-05-08 09:16:13,925 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.149101 Performance: 63.781 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 09:16:17,639 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 89.265 -24221 9783.5 -34004 -34004 -0.00057146 -0.00060956 -0.00067623 4.641e+05 2024-05-08 09:16:36,051 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.139305 Performance: 63.787 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 09:16:41,202 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 88.247 -24243 9672 -33915 -33915 -0.00060956 -0.00042383 -0.00020954 4.6432e+05 2024-05-08 09:16:57,474 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.144419 Performance: 63.794 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 09:17:02,850 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 88.923 -24059 9746.1 -33805 -33805 -0.00038097 -0.0007429 -0.00057146 4.6458e+05 2024-05-08 09:17:18,638 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.152812 Performance: 63.801 ns/day 0.376 hours/ns 3.692 steps/s 2024-05-08 09:17:23,198 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 89.14 -23912 9769.8 -33681 -33681 -0.00019049 -0.00049527 -0.00036193 4.648e+05 2024-05-08 09:17:39,290 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.169441 Performance: 63.808 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 09:17:44,806 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 91.529 -23850 10032 -33882 -33882 -0.0005667 -0.00069528 -0.00024287 4.6503e+05 2024-05-08 09:17:59,875 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.159260 Performance: 63.816 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 09:18:06,435 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 89.484 -23983 9807.5 -33791 -33791 -0.00053336 -0.00064766 -0.00057146 4.6529e+05 2024-05-08 09:18:21,758 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.157122 Performance: 63.822 ns/day 0.376 hours/ns 3.693 steps/s 2024-05-08 09:18:26,060 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 88.414 -23811 9690.3 -33502 -33502 -0.00057146 -0.00026668 -0.00038097 4.6556e+05 2024-05-08 09:18:43,480 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.163733 Performance: 63.828 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 09:18:48,995 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 89.826 -23823 9845 -33668 -33668 -7.6195e-05 -9.0481e-05 -0.00068575 4.6577e+05 2024-05-08 09:19:03,654 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.135981 Performance: 63.837 ns/day 0.376 hours/ns 3.694 steps/s 2024-05-08 09:19:09,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 89.633 -23842 9823.9 -33666 -33666 -0.0004286 -0.00053336 -0.00019049 4.6597e+05 2024-05-08 09:19:25,747 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.168243 Performance: 63.842 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 09:19:31,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 90.98 -23649 9971.5 -33620 -33620 -7.6195e-05 -0.00048574 -0.00085719 4.6622e+05 2024-05-08 09:19:46,628 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.159534 Performance: 63.850 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 09:19:52,211 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 90.258 -23840 9892.4 -33732 -33732 -0.00043812 -0.00034288 -0.0007429 4.6646e+05 2024-05-08 09:20:07,634 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.157467 Performance: 63.857 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 09:20:13,456 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 91.053 -23579 9979.6 -33558 -33558 -0.00068575 -0.00083814 -0.0006667 4.6671e+05 2024-05-08 09:20:29,040 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.153115 Performance: 63.864 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 09:20:33,103 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 90.329 -23884 9900.2 -33784 -33784 -0.00041907 -0.0003524 -0.00080005 4.6692e+05 2024-05-08 09:20:49,246 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.132187 Performance: 63.872 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 09:21:01,145 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 88.94 -23982 9747.9 -33730 -33730 -0.00053336 -0.00019049 -0.00027621 4.6717e+05 2024-05-08 09:21:17,006 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.140929 Performance: 63.871 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 09:21:22,687 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 89.719 -23640 9833.4 -33474 -33474 -0.0006667 -0.0003524 -0.00038097 4.674e+05 2024-05-08 09:21:38,818 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.138616 Performance: 63.877 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 09:21:46,053 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 88.971 -24052 9751.4 -33803 -33803 -0.00055241 -0.00028573 -3.8097e-05 4.6762e+05 2024-05-08 09:22:01,828 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.135447 Performance: 63.882 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 09:22:10,457 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 90.042 -24013 9868.7 -33882 -33882 -0.00052384 -0.00045717 -0.00068575 4.6789e+05 2024-05-08 09:22:26,382 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.140823 Performance: 63.885 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 09:22:35,211 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 91.108 -23697 9985.5 -33683 -33683 -0.00026668 -0.00072385 -0.00022858 4.6815e+05 2024-05-08 09:22:50,875 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.150569 Performance: 63.888 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 09:22:57,179 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 91.064 -23970 9980.7 -33950 -33950 -0.00045717 -0.00083814 -0.00033335 4.6832e+05 2024-05-08 09:23:12,167 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.137613 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 09:23:17,293 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 89.641 -23926 9824.7 -33751 -33751 -0.00041907 -0.00059051 -0.00024763 4.6859e+05 2024-05-08 09:23:31,511 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.134835 Performance: 63.903 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 09:23:37,417 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 89.882 -23891 9851.1 -33742 -33742 -0.00036669 -0.00076195 -9.5243e-05 4.6883e+05 2024-05-08 09:23:53,457 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.139473 Performance: 63.909 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 09:24:01,715 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 91.053 -23699 9979.5 -33678 -33678 -0.00030478 -0.00064766 -0.00034288 4.6907e+05 2024-05-08 09:24:15,720 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.138874 Performance: 63.915 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 09:24:20,250 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 89.428 -23838 9801.4 -33639 -33639 -0.00052384 -0.00030478 -0.00056194 4.6932e+05 2024-05-08 09:24:36,025 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.137653 Performance: 63.923 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 09:24:43,329 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 90.49 -24041 9917.8 -33959 -33959 -0.00058099 -0.0007048 -0.00064766 4.6953e+05 2024-05-08 09:24:57,973 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.146541 Performance: 63.929 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 09:25:04,706 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 89.063 -24021 9761.4 -33783 -33783 -0.00040002 -0.00076195 -0.00055241 4.6979e+05 2024-05-08 09:25:19,653 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.140382 Performance: 63.935 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 09:25:27,329 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 90.001 -23994 9864.2 -33859 -33859 -0.00045717 -0.00024763 -0.00032383 4.6999e+05 2024-05-08 09:25:41,415 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.133264 Performance: 63.941 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 09:25:47,722 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 90.175 -23885 9883.3 -33768 -33768 -0.00030478 -0.00080005 -0.00028573 4.7019e+05 2024-05-08 09:26:02,062 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.144263 Performance: 63.949 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 09:26:08,778 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 90.912 -24054 9964.1 -34018 -34018 -0.00048574 -0.00064766 -0.00020954 4.7039e+05 2024-05-08 09:26:23,506 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.158602 Performance: 63.955 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 09:26:29,625 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 91.225 -23781 9998.3 -33779 -33779 -0.00045717 -0.0003143 -0.00021906 4.7064e+05 2024-05-08 09:26:43,848 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.147330 Performance: 63.963 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 09:26:50,049 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 89.178 -24102 9774.1 -33876 -33876 -0.00049527 -0.00058099 -0.00072385 4.7083e+05 2024-05-08 09:27:04,908 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.152539 Performance: 63.970 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 09:27:11,843 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 90.093 -24005 9874.3 -33879 -33879 -0.00049527 -0.00033335 -0.00045717 4.711e+05 2024-05-08 09:27:25,756 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.167430 Performance: 63.977 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 09:27:37,276 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 89.198 -24200 9776.2 -33976 -33976 -0.00053336 -0.00047622 -0.00028573 4.713e+05 2024-05-08 09:27:51,590 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.145769 Performance: 63.979 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 09:27:58,293 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 89.279 -23925 9785.1 -33710 -33710 0.00024763 -0.00051431 -0.00049527 4.7159e+05 2024-05-08 09:28:13,170 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.147284 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 09:28:19,765 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 89.949 -23937 9858.5 -33795 -33795 -0.00041907 -0.00013334 -0.00064766 4.7186e+05 2024-05-08 09:28:34,684 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.161107 Performance: 63.992 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 09:28:41,026 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 91.437 -23751 10022 -33773 -33773 -0.00045717 -0.00072385 -0.00060956 4.721e+05 2024-05-08 09:28:55,140 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.144308 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:28:59,921 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 90.547 -23801 9924.1 -33725 -33725 9.5243e-05 -0.00038097 -0.00016668 4.7239e+05 2024-05-08 09:29:15,887 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.159475 Performance: 64.007 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:29:29,048 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 90.404 -23787 9908.4 -33695 -33695 -0.00050479 -0.00062861 -0.00049527 4.7263e+05 2024-05-08 09:29:43,675 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.133716 Performance: 64.006 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:29:50,744 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 89.861 -23903 9848.9 -33752 -33752 -0.00055241 -0.00023811 -0.00038097 4.7288e+05 2024-05-08 09:30:06,117 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.146726 Performance: 64.011 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 09:30:12,973 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 90.336 -23920 9901 -33821 -33821 -0.00036193 -0.00029525 -9.5243e-05 4.7312e+05 2024-05-08 09:30:28,156 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.144185 Performance: 64.017 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 09:30:32,705 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 88.039 -23910 9649.2 -33559 -33559 -0.00053336 -0.00060956 -0.00045717 4.7336e+05 2024-05-08 09:30:48,462 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.132811 Performance: 64.025 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 09:30:54,740 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 89.337 -23977 9791.5 -33768 -33768 -7.6195e-05 -0.00055241 -0.00053336 4.7353e+05 2024-05-08 09:31:09,490 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.138313 Performance: 64.031 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 09:31:16,814 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 89.221 -24056 9778.7 -33835 -33835 -0.00021906 -0.00041907 -0.00060956 4.7381e+05 2024-05-08 09:31:31,238 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.146068 Performance: 64.038 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 09:31:39,223 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 89.063 -24215 9761.4 -33976 -33976 -0.00032383 -0.00020001 -0.00076195 4.7399e+05 2024-05-08 09:31:54,190 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.149427 Performance: 64.042 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 09:32:01,119 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 90.671 -23863 9937.6 -33801 -33801 -0.00029525 -0.00030478 -0.00077147 4.7428e+05 2024-05-08 09:32:17,947 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.148131 Performance: 64.046 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 09:32:22,314 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 89.935 -23716 9857 -33573 -33573 -0.0003905 -0.00020954 -0.00068575 4.7454e+05 2024-05-08 09:32:39,603 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.143392 Performance: 64.052 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 09:32:48,754 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 91.035 -23778 9977.5 -33755 -33755 -0.00030478 -0.00057146 -0.0003143 4.7472e+05 2024-05-08 09:33:03,342 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.140250 Performance: 64.056 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 09:33:09,834 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 89.41 -24117 9799.5 -33917 -33917 -0.00049527 -0.00044764 -0.00056194 4.7494e+05 2024-05-08 09:33:24,878 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.147623 Performance: 64.062 ns/day 0.375 hours/ns 3.707 steps/s 2024-05-08 09:33:30,275 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 90.681 -23769 9938.8 -33708 -33708 -0.00053336 -0.00081909 -0.00028573 4.7521e+05 2024-05-08 09:33:45,600 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.136402 Performance: 64.070 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 09:33:50,625 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 89.568 -24083 9816.8 -33900 -33900 -0.00044764 -0.00047622 -0.00026668 4.754e+05 2024-05-08 09:34:06,259 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.131073 Performance: 64.077 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 09:34:13,434 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 89.395 -24099 9797.8 -33897 -33897 -0.00083814 -0.00053336 -0.00043812 4.7561e+05 2024-05-08 09:34:28,709 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.134996 Performance: 64.082 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 09:34:34,564 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 89.388 -24021 9797 -33818 -33818 -0.00023811 -0.00049527 -0.00045717 4.7588e+05 2024-05-08 09:34:49,976 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.141787 Performance: 64.089 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 09:34:55,152 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 89.567 -24120 9816.7 -33937 -33937 -0.00064766 -0.00040002 -0.00091434 4.7604e+05 2024-05-08 09:35:10,244 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.156188 Performance: 64.097 ns/day 0.374 hours/ns 3.709 steps/s 2024-05-08 09:35:16,699 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 91.133 -23661 9988.2 -33649 -33649 -0.00060956 -0.00057146 -0.00064766 4.763e+05 2024-05-08 09:35:32,095 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.140309 Performance: 64.103 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 09:35:38,977 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 89.542 -24019 9813.9 -33833 -33833 -0.00049527 -0.00047622 -8.5719e-05 4.7647e+05 2024-05-08 09:35:53,652 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.150238 Performance: 64.109 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 09:36:00,474 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 90.89 -23728 9961.7 -33689 -33689 -0.00043812 -9.5243e-05 -0.00020954 4.7676e+05 2024-05-08 09:36:16,648 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.136437 Performance: 64.114 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 09:36:23,094 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 89.333 -23948 9791 -33739 -33739 -0.00029764 -0.00085719 -0.00077147 4.7701e+05 2024-05-08 09:36:37,894 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.149982 Performance: 64.120 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 09:36:51,607 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 90.465 -23837 9915 -33752 -33752 -0.00028573 -0.00060003 -0.00045717 4.7725e+05 2024-05-08 09:37:06,707 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.161590 Performance: 64.118 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 09:37:14,927 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 91.18 -23804 9993.4 -33798 -33798 -0.0003524 -0.00053336 -0.00015239 4.7749e+05 2024-05-08 09:37:28,953 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.150826 Performance: 64.123 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 09:37:38,719 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 89.497 -23810 9809 -33619 -33619 -0.00040002 -0.000781 -0.00011429 4.7772e+05 2024-05-08 09:37:53,654 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.159138 Performance: 64.126 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 09:38:00,731 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 89.063 -24182 9761.4 -33943 -33943 -0.00032383 -0.00014287 -0.00038097 4.779e+05 2024-05-08 09:38:16,049 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.146396 Performance: 64.131 ns/day 0.374 hours/ns 3.711 steps/s 2024-05-08 09:38:21,856 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 88.994 -24198 9753.9 -33952 -33952 -0.00028573 -0.00045717 -0.00065718 4.7815e+05 2024-05-08 09:38:36,457 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.143357 Performance: 64.139 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 09:38:43,833 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 90.198 -23833 9885.8 -33718 -33718 -0.00032383 -0.00053336 -0.00083814 4.7838e+05 2024-05-08 09:38:59,740 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.161381 Performance: 64.143 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 09:39:05,798 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 89.916 -23931 9854.9 -33785 -33785 -0.00055241 -0.00030478 -0.00038097 4.7859e+05 2024-05-08 09:39:19,994 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.140322 Performance: 64.151 ns/day 0.374 hours/ns 3.712 steps/s 2024-05-08 09:39:26,248 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 90.541 -23846 9923.4 -33769 -33769 -0.00057146 -7.6195e-05 -0.00097148 4.7883e+05 2024-05-08 09:39:42,235 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.136584 Performance: 64.156 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 09:39:49,785 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 91.247 -23815 10001 -33816 -33816 -0.00067623 -0.00050955 -0.00022858 4.7907e+05 2024-05-08 09:40:04,747 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.138662 Performance: 64.161 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 09:40:12,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 90.285 -23864 9895.4 -33760 -33760 -0.00038097 -0.00015715 -0.00036193 4.793e+05 2024-05-08 09:40:28,612 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.151961 Performance: 64.165 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 09:40:35,659 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 91.279 -23695 10004 -33699 -33699 -0.00040955 -0.00026668 -0.00057146 4.7953e+05 2024-05-08 09:40:50,162 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.148071 Performance: 64.171 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 09:40:56,008 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 90.067 -23820 9871.4 -33691 -33691 -0.00053336 -0.00022858 -0.00080005 4.7978e+05 2024-05-08 09:41:11,669 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.144562 Performance: 64.178 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 09:41:18,176 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 90.187 -23652 9884.6 -33536 -33536 -0.00072385 -0.00045717 -0.00041907 4.8005e+05 2024-05-08 09:41:32,791 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.155409 Performance: 64.184 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 09:41:39,605 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 90.937 -23734 9966.8 -33701 -33701 -0.00054289 -0.00022858 -9.5243e-06 4.8029e+05 2024-05-08 09:41:54,132 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.142526 Performance: 64.191 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 09:41:59,860 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 88.732 -23951 9725.1 -33676 -33676 -0.00030716 -0.00050479 -0.00043812 4.8053e+05 2024-05-08 09:42:15,030 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.146765 Performance: 64.198 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 09:42:20,197 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 90.223 -23809 9888.5 -33697 -33697 -0.00049527 -0.00059051 -0.00045717 4.8074e+05 2024-05-08 09:42:36,332 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.144369 Performance: 64.204 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 09:42:42,925 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 88.751 -24006 9727.2 -33734 -33734 -0.00041907 -0.00043812 -0.00072385 4.8096e+05 2024-05-08 09:42:58,617 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.158496 Performance: 64.210 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 09:43:06,277 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 90.218 -23632 9888 -33520 -33520 -0.00045717 -0.00045717 -0.00073814 4.8126e+05 2024-05-08 09:43:20,566 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.148828 Performance: 64.215 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 09:43:27,559 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 89.903 -24014 9853.5 -33868 -33868 -0.00026668 -0.00034288 -0.00067623 4.8143e+05 2024-05-08 09:43:42,354 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.130771 Performance: 64.221 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 09:43:49,653 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 89.648 -23992 9825.5 -33818 -33818 -0.00030478 -0.00034288 -0.00012382 4.8166e+05 2024-05-08 09:44:05,165 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.142529 Performance: 64.226 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 09:44:11,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 89.918 -23943 9855.1 -33798 -33798 -0.00011429 -0.00059051 -0.00022858 4.819e+05 2024-05-08 09:44:27,904 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.144174 Performance: 64.231 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 09:44:34,277 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 89.002 -24017 9754.7 -33772 -33772 -0.00038097 -0.00052384 -0.00068575 4.8213e+05 2024-05-08 09:44:48,413 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.138795 Performance: 64.238 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 09:44:54,349 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 90.701 -23801 9940.9 -33741 -33741 -0.00053336 -0.000781 -0.00030478 4.8237e+05 2024-05-08 09:45:08,448 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.155784 Performance: 64.246 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 09:45:14,216 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 90.319 -23936 9899.1 -33835 -33835 -3.8097e-05 -0.00054765 -0.00041907 4.8259e+05 2024-05-08 09:45:29,861 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.155968 Performance: 64.252 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 09:45:36,857 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 90.67 -23883 9937.5 -33821 -33821 -0.00049527 -0.00019049 -0.00046669 4.8283e+05 2024-05-08 09:45:51,791 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.151524 Performance: 64.258 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 09:45:57,604 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 90.973 -23819 9970.7 -33790 -33790 -0.00062861 -0.00051431 -0.00029525 4.8306e+05 2024-05-08 09:46:12,549 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.146665 Performance: 64.265 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 09:46:19,006 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 88.722 -24088 9724 -33812 -33812 -0.00038097 -0.00072385 -0.00083338 4.8327e+05 2024-05-08 09:46:33,647 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.143735 Performance: 64.272 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 09:46:39,135 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 90.499 -23827 9918.8 -33745 -33745 -0.00032383 -0.00059051 -0.00040955 4.8357e+05 2024-05-08 09:46:53,748 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.150109 Performance: 64.280 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 09:46:58,698 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 90.275 -23656 9894.2 -33550 -33550 -0.00049527 -1.9049e-05 0 4.8382e+05 2024-05-08 09:47:14,540 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.164022 Performance: 64.287 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 09:47:20,978 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 89.03 -24065 9757.7 -33822 -33822 -0.00028573 -0.00038097 -0.00049527 4.8403e+05 2024-05-08 09:47:35,496 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.148264 Performance: 64.293 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 09:47:41,163 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 90.281 -23894 9894.9 -33789 -33789 -0.00049527 -0.00051431 -0.00057146 4.8429e+05 2024-05-08 09:47:56,038 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.146969 Performance: 64.301 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 09:48:01,761 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 90.805 -23693 9952.4 -33645 -33645 -0.00068575 -0.0007429 -0.00027621 4.8456e+05 2024-05-08 09:48:17,317 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.143991 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 09:48:21,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 90.178 -23731 9883.6 -33615 -33615 -0.00049527 -0.00045717 -0.00030478 4.8481e+05 2024-05-08 09:48:37,083 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.145766 Performance: 64.315 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 09:48:42,429 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 89.919 -23944 9855.2 -33800 -33800 -0.00032383 -0.00041907 -0.00016191 4.8498e+05 2024-05-08 09:48:56,967 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.136440 Performance: 64.323 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 09:49:01,897 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 91.045 -23833 9978.6 -33812 -33812 -0.00032383 -0.00034288 -0.00055241 4.8524e+05 2024-05-08 09:49:17,083 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.153544 Performance: 64.331 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 09:49:23,079 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 87.944 -24069 9638.8 -33708 -33708 -0.00030478 3.8097e-05 -0.00013334 4.855e+05 2024-05-08 09:49:37,831 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.149937 Performance: 64.338 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 09:49:42,940 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 89.034 -24008 9758.2 -33766 -33766 -0.000781 -0.00038097 -0.00072385 4.8573e+05 2024-05-08 09:49:58,255 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.156468 Performance: 64.346 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 09:50:06,543 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 91.78 -23660 10059 -33719 -33719 -0.00068575 -0.00046669 -0.00055241 4.8596e+05 2024-05-08 09:50:20,292 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.143828 Performance: 64.351 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 09:50:24,923 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 89.831 -23813 9845.6 -33658 -33658 -0.00046669 -0.00022858 -0.00034288 4.8617e+05 2024-05-08 09:50:39,294 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.135686 Performance: 64.360 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 09:50:48,180 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 89.783 -23837 9840.3 -33678 -33678 -0.00014287 -0.00072385 -0.00040955 4.8643e+05 2024-05-08 09:51:02,496 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.146870 Performance: 64.364 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 09:51:19,874 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 90.292 -24065 9896.2 -33961 -33961 -0.00052384 -0.00028573 -0.00040002 4.8664e+05 2024-05-08 09:51:35,888 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.170437 Performance: 64.357 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 09:51:43,348 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 89.969 -23878 9860.7 -33739 -33739 -0.00013334 -0.00060956 -0.0004286 4.8688e+05 2024-05-08 09:51:57,729 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.144489 Performance: 64.363 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 09:52:03,517 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 90.959 -23767 9969.2 -33736 -33736 -0.00076195 -0.00083814 -0.0007048 4.8711e+05 2024-05-08 09:52:18,042 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.148457 Performance: 64.370 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 09:52:21,934 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 89.257 -24112 9782.7 -33895 -33895 -0.00030478 -0.00062861 -0.0007048 4.8731e+05 2024-05-08 09:52:37,453 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.140864 Performance: 64.379 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 09:52:42,682 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 90.52 -23791 9921.1 -33712 -33712 -0.00051431 -0.000781 7.6195e-05 4.8759e+05 2024-05-08 09:52:57,991 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.151573 Performance: 64.386 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 09:53:03,115 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 89.532 -24038 9812.8 -33851 -33851 -0.00053336 -0.00064766 -0.00051431 4.8778e+05 2024-05-08 09:53:18,732 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.147862 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 09:53:24,411 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 88.967 -24073 9750.9 -33824 -33824 -0.00026668 -0.00043812 -0.00019049 4.8801e+05 2024-05-08 09:53:39,558 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.148756 Performance: 64.400 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 09:53:46,602 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 90.397 -24015 9907.7 -33922 -33922 -0.00047622 -0.0007429 -0.00069528 4.8824e+05 2024-05-08 09:54:01,186 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.140648 Performance: 64.406 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 09:54:07,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 89.676 -24198 9828.6 -34026 -34026 -0.00057146 -0.00076195 -1.9049e-05 4.8847e+05 2024-05-08 09:54:23,717 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.143397 Performance: 64.411 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 09:54:31,358 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 89.368 -24290 9794.9 -34084 -34084 -0.00051431 -0.00067623 -0.0003524 4.8875e+05 2024-05-08 09:54:45,446 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.127596 Performance: 64.416 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 09:54:51,546 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 89.546 -24156 9814.3 -33971 -33971 -0.00040002 -0.00049527 -0.00013334 4.8901e+05 2024-05-08 09:55:06,076 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.143545 Performance: 64.424 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 09:55:12,117 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 88.743 -24305 9726.3 -34031 -34031 -0.00051431 -0.00068575 -0.00026668 4.8917e+05 2024-05-08 09:55:26,013 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.147126 Performance: 64.431 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 09:55:31,659 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 89.038 -24174 9758.6 -33932 -33932 -0.00055241 -0.00048574 -0.00017144 4.8941e+05 2024-05-08 09:55:46,269 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.145582 Performance: 64.439 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 09:55:50,078 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 89.683 -23780 9829.3 -33609 -33609 -0.00047622 -0.0007048 -0.00034288 4.8967e+05 2024-05-08 09:56:06,119 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.137744 Performance: 64.447 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 09:56:11,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 89.302 -23998 9787.6 -33785 -33785 -0.00022858 -0.00053813 -0.00055241 4.899e+05 2024-05-08 09:56:28,546 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.148315 Performance: 64.452 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 09:56:34,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 89.533 -24035 9812.9 -33848 -33848 -0.00060956 -0.00032383 -0.00068575 4.9016e+05 2024-05-08 09:56:48,895 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.142077 Performance: 64.459 ns/day 0.372 hours/ns 3.730 steps/s 2024-05-08 09:56:54,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 90.637 -23643 9933.9 -33577 -33577 -0.0004286 -0.00060003 -0.00057146 4.9038e+05 2024-05-08 09:57:09,139 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.146765 Performance: 64.467 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 09:57:16,356 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 91.19 -23851 9994.6 -33846 -33846 -0.00038097 -0.00068575 -0.00055241 4.9063e+05 2024-05-08 09:57:31,451 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.142518 Performance: 64.472 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 09:57:38,599 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 90.116 -23786 9876.9 -33663 -33663 -0.00019049 -0.00040955 -0.00080005 4.9085e+05 2024-05-08 09:57:53,038 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.144277 Performance: 64.478 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 09:58:00,974 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 89.335 -24098 9791.2 -33889 -33889 -0.00083814 -0.00034288 -0.00057146 4.9105e+05 2024-05-08 09:58:15,449 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.137727 Performance: 64.483 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 09:58:19,129 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 89.312 -23926 9788.7 -33715 -33715 -0.00022858 -0.00045717 -0.00082624 4.9131e+05 2024-05-08 09:58:35,385 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.139643 Performance: 64.491 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 09:58:41,037 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 90.751 -23980 9946.4 -33926 -33926 -0.00043812 -0.00043812 -0.00043812 4.9148e+05 2024-05-08 09:58:59,917 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.150261 Performance: 64.493 ns/day 0.372 hours/ns 3.732 steps/s 2024-05-08 09:59:05,898 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 89.699 -23770 9831.1 -33601 -33601 -0.00076195 -0.00071433 -0.00073337 4.9171e+05 2024-05-08 09:59:19,974 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.146371 Performance: 64.501 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 09:59:31,879 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 89.762 -23985 9838 -33823 -33823 -0.00053336 -0.00058575 -0.00045717 4.9186e+05 2024-05-08 09:59:47,645 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.147777 Performance: 64.500 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 09:59:56,168 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 90.617 -23748 9931.7 -33679 -33679 -0.00027621 -0.00057146 -0.00038097 4.9211e+05 2024-05-08 10:00:11,133 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.134469 Performance: 64.504 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 10:00:16,891 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 88.824 -23926 9735.3 -33661 -33661 -0.00038097 -0.00047622 -0.0007048 4.9234e+05 2024-05-08 10:00:31,447 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.137129 Performance: 64.511 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 10:00:36,580 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 88.98 -23885 9752.3 -33637 -33637 -0.00044288 -0.00019049 -0.00038097 4.9254e+05 2024-05-08 10:00:51,919 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.159398 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 10:00:57,506 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 89.54 -23881 9813.7 -33694 -33694 -0.00082862 -0.00068575 -0.00013334 4.9276e+05 2024-05-08 10:01:11,753 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.147878 Performance: 64.526 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 10:01:16,121 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 89.132 -24068 9769 -33837 -33837 -0.00049527 -0.00045717 -0.00011429 4.9292e+05 2024-05-08 10:01:31,530 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.138162 Performance: 64.534 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 10:01:37,928 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 89.102 -23984 9765.7 -33750 -33750 -0.00040002 -0.0007048 -0.00013334 4.9319e+05 2024-05-08 10:01:52,610 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.142516 Performance: 64.541 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 10:02:01,648 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 90.053 -23894 9869.9 -33764 -33764 -0.00032383 -0.0007048 -0.00046669 4.934e+05 2024-05-08 10:02:16,396 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.138206 Performance: 64.544 ns/day 0.372 hours/ns 3.735 steps/s 2024-05-08 10:02:22,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 90.284 -24019 9895.2 -33915 -33915 -0.00072385 -0.00053336 -0.00073337 4.936e+05 2024-05-08 10:02:36,585 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.141232 Performance: 64.552 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 10:02:42,092 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 89.657 -23846 9826.5 -33673 -33673 -0.00030478 -0.00058099 -0.00020954 4.9386e+05 2024-05-08 10:02:59,136 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.150487 Performance: 64.556 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 10:03:05,692 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 89.631 -23844 9823.7 -33668 -33668 -0.00043812 -0.00079052 -0.00064766 4.9411e+05 2024-05-08 10:03:21,241 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.152509 Performance: 64.562 ns/day 0.372 hours/ns 3.736 steps/s 2024-05-08 10:03:27,364 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 90.275 -23813 9894.2 -33707 -33707 -0.00040002 -0.00037145 -9.0481e-05 4.9432e+05 2024-05-08 10:03:42,262 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.140699 Performance: 64.568 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 10:03:48,019 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 89.855 -23839 9848.2 -33687 -33687 -0.00048574 -0.00068575 -0.00053813 4.9453e+05 2024-05-08 10:04:02,247 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.133800 Performance: 64.576 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 10:04:08,072 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 90.326 -23493 9899.8 -33393 -33393 -0.00045717 -0.00060956 -0.00019049 4.9481e+05 2024-05-08 10:04:26,015 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.137765 Performance: 64.579 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 10:04:33,762 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 89.4 -23800 9798.4 -33598 -33598 -0.00036193 -0.00024763 -0.00060956 4.9499e+05 2024-05-08 10:04:49,183 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.131561 Performance: 64.583 ns/day 0.372 hours/ns 3.737 steps/s 2024-05-08 10:04:55,554 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 90.474 -23466 9916 -33382 -33382 -0.00049527 -0.00060956 -0.00038097 4.9522e+05 2024-05-08 10:05:09,698 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.130487 Performance: 64.590 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 10:05:16,426 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 89.547 -23900 9814.5 -33714 -33714 -0.00043812 -0.00090481 -0.00034288 4.9544e+05 2024-05-08 10:05:31,040 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.156500 Performance: 64.597 ns/day 0.372 hours/ns 3.738 steps/s 2024-05-08 10:05:36,262 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 89.546 -23771 9814.3 -33586 -33586 -7.6195e-05 -0.00060956 -9.5243e-05 4.9569e+05 2024-05-08 10:05:50,551 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.142453 Performance: 64.605 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 10:05:55,787 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 89.749 -23973 9836.6 -33809 -33809 -0.00049527 -0.000781 -0.00054765 4.9589e+05 2024-05-08 10:06:10,701 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.146827 Performance: 64.612 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 10:06:16,778 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 89.992 -24028 9863.2 -33891 -33891 -0.00020954 -0.000781 -0.00028573 4.9612e+05 2024-05-08 10:06:31,172 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.151414 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 10:06:47,089 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 89.572 -23788 9817.2 -33605 -33605 -9.5243e-05 -0.00041907 -0.00032383 4.9639e+05 2024-05-08 10:07:01,561 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.154506 Performance: 64.615 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 10:07:07,306 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 89.845 -23761 9847.1 -33608 -33608 -0.00044764 -0.00043812 -0.00022858 4.9663e+05 2024-05-08 10:07:21,113 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.142429 Performance: 64.623 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 10:07:26,923 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 91.278 -23669 10004 -33673 -33673 -0.00051431 -0.00095243 -0.0006667 4.9687e+05 2024-05-08 10:07:40,772 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.134799 Performance: 64.631 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 10:07:47,468 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 90.781 -23750 9949.7 -33700 -33700 -0.00038097 -0.00047622 -0.00072385 4.9708e+05 2024-05-08 10:08:01,903 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.141802 Performance: 64.638 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:08:07,013 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 90.387 -23920 9906.5 -33827 -33827 0 -0.00040002 -0.00072385 4.973e+05 2024-05-08 10:08:20,780 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.149205 Performance: 64.647 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:08:30,086 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 91.163 -23698 9991.6 -33690 -33690 -0.00049527 -0.0006667 -0.00032383 4.9755e+05 2024-05-08 10:08:44,310 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.145495 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:08:57,325 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 89.627 -23918 9823.2 -33741 -33741 -0.00022858 -0.00026192 -0.00038097 4.9774e+05 2024-05-08 10:09:12,035 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.157212 Performance: 64.649 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:09:18,834 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 90.742 -24081 9945.5 -34026 -34026 -0.00057146 -0.00080005 -0.0006667 4.9797e+05 2024-05-08 10:09:33,592 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.148196 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:09:41,683 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 89.51 -23970 9810.4 -33780 -33780 -0.00040955 -0.00045717 -0.00030478 4.9826e+05 2024-05-08 10:09:56,839 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.148418 Performance: 64.659 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:10:02,636 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 90.645 -23824 9934.8 -33759 -33759 -5.7146e-05 -0.00061908 -0.00070004 4.9847e+05 2024-05-08 10:10:16,356 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.146563 Performance: 64.667 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:10:28,599 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 90.755 -23728 9946.8 -33675 -33675 -0.00055241 -0.00080005 -0.00019049 4.9868e+05 2024-05-08 10:10:43,780 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.154778 Performance: 64.666 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:10:56,009 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 90.261 -23699 9892.7 -33591 -33591 -0.00049527 -0.00030478 -0.00057146 4.9892e+05 2024-05-08 10:11:11,628 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.143278 Performance: 64.665 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:11:16,602 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 91.131 -23861 9988.1 -33849 -33849 -0.00052384 -0.00083814 -0.00072385 4.9916e+05 2024-05-08 10:11:31,136 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.147854 Performance: 64.673 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 10:11:36,767 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 88.591 -24029 9709.7 -33738 -33738 -0.00076195 -0.00049527 -0.00026668 4.9938e+05 2024-05-08 10:11:51,028 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.131839 Performance: 64.681 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 10:11:57,402 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 90.205 -23664 9886.6 -33550 -33550 -0.00047622 -0.00049527 -0.00040002 4.9964e+05 2024-05-08 10:12:11,731 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.127923 Performance: 64.688 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 10:12:17,676 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 90.46 -23807 9914.5 -33722 -33722 -0.00022858 -0.00053336 -0.00034288 4.9985e+05 2024-05-08 10:12:32,337 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.133568 Performance: 64.695 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 10:12:38,751 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 89.368 -23852 9794.8 -33647 -33647 -0.00075242 -0.00049527 -0.00076195 5.0005e+05 2024-05-08 10:12:53,538 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.153623 Performance: 64.701 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 10:12:58,622 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 89.665 -23880 9827.4 -33707 -33707 -0.00045717 -0.00060956 -0.00054289 5.0027e+05 2024-05-08 10:13:12,971 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.131776 Performance: 64.709 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 10:13:20,146 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 88.891 -23948 9742.6 -33690 -33690 -0.00092386 -0.00083814 -0.00055241 5.0055e+05 2024-05-08 10:13:34,812 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.136242 Performance: 64.715 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 10:13:40,563 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 91.663 -23772 10046 -33818 -33818 0.00015239 -0.00076195 -0.000781 5.0079e+05 2024-05-08 10:13:54,798 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.161569 Performance: 64.722 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 10:14:07,218 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 90.049 -24022 9869.5 -33892 -33892 -0.00041907 -0.00082862 -0.00015239 5.0103e+05 2024-05-08 10:14:22,238 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.152251 Performance: 64.721 ns/day 0.371 hours/ns 3.745 steps/s 2024-05-08 10:14:28,080 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 90.476 -23766 9916.3 -33682 -33682 -0.00060956 -0.00068575 -0.00060956 5.0126e+05 2024-05-08 10:14:42,134 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.142134 Performance: 64.729 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 10:14:47,621 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 88.198 -24042 9666.6 -33709 -33709 -0.00019049 -0.00049527 -0.00020954 5.0154e+05 2024-05-08 10:15:02,220 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.141211 Performance: 64.736 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 10:15:07,388 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 89.723 -23866 9833.8 -33699 -33699 -0.00049527 -0.00030478 -0.00026668 5.0173e+05 2024-05-08 10:15:21,754 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.141718 Performance: 64.744 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 10:15:25,831 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 89.966 -23857 9860.4 -33717 -33717 -0.00041907 -0.00055241 -0.00045717 5.019e+05 2024-05-08 10:15:42,591 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.140451 Performance: 64.751 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 10:15:48,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 90.11 -23808 9876.2 -33685 -33685 -7.6195e-05 -0.00045717 -0.00038097 5.0213e+05 2024-05-08 10:16:02,453 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.150777 Performance: 64.759 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:16:08,394 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 90.163 -23903 9882 -33785 -33785 -0.00020001 -0.00072385 -0.00036193 5.0236e+05 2024-05-08 10:16:23,491 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.144878 Performance: 64.765 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:16:29,571 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 90.141 -23885 9879.6 -33765 -33765 -0.00028573 -0.00038097 -0.00053336 5.026e+05 2024-05-08 10:16:43,460 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.141307 Performance: 64.773 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:16:50,341 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 89.618 -23962 9822.2 -33784 -33784 -0.00045717 -0.00053336 -0.00022858 5.0282e+05 2024-05-08 10:17:05,516 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.154896 Performance: 64.778 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:17:11,114 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 89.44 -24027 9802.7 -33830 -33830 -0.00053336 -0.00051431 -0.00019049 5.0304e+05 2024-05-08 10:17:25,843 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.181764 Performance: 64.785 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:17:32,814 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 90.953 -23653 9968.5 -33621 -33621 -0.0003524 -0.00036193 -0.00060956 5.0331e+05 2024-05-08 10:17:48,336 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.155590 Performance: 64.790 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:17:54,081 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 88.117 -24180 9657.7 -33838 -33838 -0.00056194 7.6195e-05 -0.00019049 5.0345e+05 2024-05-08 10:18:08,281 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.142174 Performance: 64.797 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 10:18:14,790 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 89.439 -23986 9802.7 -33789 -33789 -0.00028573 -0.0003905 -0.00024763 5.0371e+05 2024-05-08 10:18:28,300 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.130001 Performance: 64.805 ns/day 0.370 hours/ns 3.750 steps/s 2024-05-08 10:18:34,496 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 90.87 -23962 9959.5 -33921 -33921 -9.5243e-05 -0.00079052 -0.00049527 5.0393e+05 2024-05-08 10:18:49,059 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.152827 Performance: 64.811 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 10:18:55,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 89.789 -23848 9841 -33689 -33689 -0.00038097 -0.00057146 -0.00025716 5.0419e+05 2024-05-08 10:19:09,398 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.149723 Performance: 64.818 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 10:19:17,439 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 90.167 -24277 9882.4 -34160 -34160 0.00055241 -0.00068575 -0.00015239 5.0434e+05 2024-05-08 10:19:30,852 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.139080 Performance: 64.824 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 10:19:38,566 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 90.958 -23634 9969.1 -33603 -33603 -0.00034288 -0.00041907 -0.00043812 5.0465e+05 2024-05-08 10:19:53,990 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.145620 Performance: 64.828 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 10:20:00,943 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 88.811 -24036 9733.8 -33770 -33770 -0.00022858 3.8097e-05 -0.00038097 5.0485e+05 2024-05-08 10:20:15,546 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.133438 Performance: 64.834 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 10:20:21,016 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 90.061 -24057 9870.8 -33928 -33928 -0.00051431 -9.5243e-05 -0.00026668 5.0509e+05 2024-05-08 10:20:35,407 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.134484 Performance: 64.842 ns/day 0.370 hours/ns 3.752 steps/s 2024-05-08 10:20:45,803 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 90.278 -23991 9894.5 -33885 -33885 -0.00049527 -0.00059051 -0.00080005 5.0535e+05 2024-05-08 10:20:59,859 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.140228 Performance: 64.844 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 10:21:05,481 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 89.832 -24306 9845.7 -34151 -34151 -0.00037145 -0.00027621 -0.00068575 5.0552e+05 2024-05-08 10:21:19,966 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.140534 Performance: 64.851 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 10:21:25,819 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 89.873 -23971 9850.1 -33821 -33821 -0.00022858 -0.00010001 -0.00060956 5.0576e+05 2024-05-08 10:21:40,243 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.148774 Performance: 64.858 ns/day 0.370 hours/ns 3.753 steps/s 2024-05-08 10:21:45,424 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 89.813 -24004 9843.6 -33847 -33847 -0.00072385 -0.00060956 -0.00025716 5.0599e+05 2024-05-08 10:22:01,403 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.157788 Performance: 64.865 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 10:22:12,443 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 89.44 -23778 9802.7 -33581 -33581 -0.00053336 9.5243e-05 -0.00072385 5.0625e+05 2024-05-08 10:22:28,396 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.142498 Performance: 64.864 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 10:22:33,126 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 89.963 -23664 9860.1 -33524 -33524 -0.00072385 -0.00060956 -0.00076195 5.0653e+05 2024-05-08 10:22:51,871 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.149490 Performance: 64.868 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 10:22:58,979 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 88.705 -23937 9722.1 -33659 -33659 -0.00045717 -0.00073337 -0.00071909 5.0675e+05 2024-05-08 10:23:13,659 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.131509 Performance: 64.873 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 10:23:19,470 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 88.674 -23949 9718.8 -33668 -33668 -0.00076195 -0.00060956 -0.00047622 5.0703e+05 2024-05-08 10:23:34,849 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.136090 Performance: 64.879 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 10:23:40,654 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 88.07 -24055 9652.6 -33708 -33708 -0.00053336 -0.00064766 -0.00063813 5.0727e+05 2024-05-08 10:23:55,772 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.161047 Performance: 64.886 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 10:24:01,047 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 90.01 -23878 9865.2 -33743 -33743 -0.00047622 -0.00011429 -0.00087624 5.0749e+05 2024-05-08 10:24:15,218 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.131614 Performance: 64.894 ns/day 0.370 hours/ns 3.755 steps/s 2024-05-08 10:24:19,718 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 89.386 -24016 9796.8 -33812 -33812 -0.00026668 -0.00041907 -0.00045717 5.077e+05 2024-05-08 10:24:35,257 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.131788 Performance: 64.901 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 10:24:42,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 89.537 -23986 9813.3 -33800 -33800 -0.00017144 -0.0003524 -0.00055241 5.0793e+05 2024-05-08 10:24:56,848 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.143545 Performance: 64.907 ns/day 0.370 hours/ns 3.756 steps/s 2024-05-08 10:25:03,370 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 90.674 -23780 9937.9 -33718 -33718 -0.00046669 -0.00041907 -0.00010001 5.0817e+05 2024-05-08 10:25:17,859 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.145962 Performance: 64.913 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 10:25:27,676 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 90.132 -24044 9878.5 -33922 -33922 -0.00062861 -0.00047146 -8.5719e-05 5.0836e+05 2024-05-08 10:25:42,734 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.160326 Performance: 64.915 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 10:25:49,315 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 89.988 -24067 9862.7 -33930 -33930 -0.00043812 -0.00072385 -0.0004286 5.0862e+05 2024-05-08 10:26:03,260 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.129179 Performance: 64.922 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 10:26:10,843 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 89.475 -24231 9806.5 -34037 -34037 -0.00045717 -0.00064766 -0.00064766 5.0884e+05 2024-05-08 10:26:25,629 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.138955 Performance: 64.926 ns/day 0.370 hours/ns 3.757 steps/s 2024-05-08 10:26:34,006 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 90.289 -23832 9895.8 -33728 -33728 -0.00043812 -0.00060956 -0.00020954 5.0915e+05 2024-05-08 10:26:48,717 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.160168 Performance: 64.930 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 10:26:53,694 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 90.503 -23800 9919.2 -33719 -33719 3.8097e-05 -0.00047622 -0.00045717 5.093e+05 2024-05-08 10:27:09,000 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.161761 Performance: 64.937 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 10:27:20,202 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 90.612 -23700 9931.2 -33632 -33632 -0.00020954 -0.0007048 -0.00051431 5.0952e+05 2024-05-08 10:27:34,273 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.141330 Performance: 64.939 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 10:27:41,155 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 91.631 -23537 10043 -33580 -33580 -0.00049527 -0.00057146 -0.00064766 5.0979e+05 2024-05-08 10:27:55,605 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.140177 Performance: 64.945 ns/day 0.370 hours/ns 3.758 steps/s 2024-05-08 10:28:04,847 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 89.734 -24088 9835 -33923 -33923 -0.00049527 -0.00061908 -0.00064766 5.0998e+05 2024-05-08 10:28:19,367 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.155706 Performance: 64.948 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 10:28:25,023 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 90.666 -23748 9937.1 -33686 -33686 -0.00028573 -0.00068575 -0.00046193 5.102e+05 2024-05-08 10:28:39,520 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.143338 Performance: 64.955 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 10:28:45,206 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 89.672 -23904 9828.1 -33732 -33732 -0.00026668 -0.00045717 -8.5719e-05 5.1045e+05 2024-05-08 10:28:59,221 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.144728 Performance: 64.963 ns/day 0.369 hours/ns 3.759 steps/s 2024-05-08 10:29:04,605 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 90.978 -23662 9971.4 -33634 -33634 -0.00030478 -0.0007048 -0.00051431 5.1071e+05 2024-05-08 10:29:19,281 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.128019 Performance: 64.970 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 10:29:29,148 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 89.669 -23995 9827.8 -33823 -33823 -0.00080005 -0.00030478 -0.00023335 5.1088e+05 2024-05-08 10:29:43,390 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.148793 Performance: 64.973 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 10:30:00,994 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 90.091 -24036 9874.1 -33910 -33910 -0.00049527 -0.00021906 -0.00064766 5.111e+05 2024-05-08 10:30:15,269 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.138305 Performance: 64.967 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 10:30:21,699 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 90.071 -23939 9871.8 -33811 -33811 -0.00063813 -0.00045717 -0.00017144 5.1138e+05 2024-05-08 10:30:35,706 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.137088 Performance: 64.974 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 10:30:41,240 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 91.163 -23917 9991.6 -33909 -33909 -0.00019049 -0.00050479 -0.00064766 5.1158e+05 2024-05-08 10:30:55,605 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.140395 Performance: 64.981 ns/day 0.369 hours/ns 3.760 steps/s 2024-05-08 10:31:01,469 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 89.118 -23986 9767.5 -33753 -33753 -0.00040478 -0.00036193 -0.00083814 5.118e+05 2024-05-08 10:31:16,037 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.138997 Performance: 64.988 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 10:31:22,308 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 89.385 -23784 9796.7 -33581 -33581 -0.00025716 -0.00038097 -0.00020001 5.1206e+05 2024-05-08 10:31:36,879 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.139152 Performance: 64.995 ns/day 0.369 hours/ns 3.761 steps/s 2024-05-08 10:31:44,413 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 89.887 -23939 9851.7 -33791 -33791 -0.00041907 -0.00041907 -0.00064766 5.1227e+05 2024-05-08 10:31:58,066 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.142204 Performance: 65.001 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 10:32:03,245 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 90.36 -23907 9903.5 -33811 -33811 -0.00041907 -0.00065718 -0.00060956 5.1251e+05 2024-05-08 10:32:18,104 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.148471 Performance: 65.008 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 10:32:23,974 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 90.233 -23728 9889.6 -33617 -33617 -0.00053336 -0.00024763 -0.00041907 5.1274e+05 2024-05-08 10:32:38,621 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.153909 Performance: 65.015 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 10:32:45,162 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 88.965 -24083 9750.6 -33834 -33834 -0.00027621 -0.00049527 -0.00040002 5.1294e+05 2024-05-08 10:32:59,830 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.145200 Performance: 65.021 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 10:33:05,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 90.756 -23797 9946.9 -33744 -33744 -0.00053336 -0.0004286 -0.00046669 5.1319e+05 2024-05-08 10:33:20,088 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.145953 Performance: 65.028 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 10:33:26,665 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 89.628 -23992 9823.3 -33815 -33815 -0.00030478 -0.00045717 -0.00011429 5.1343e+05 2024-05-08 10:33:41,625 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.150805 Performance: 65.033 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 10:33:47,007 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 89.865 -23762 9849.3 -33612 -33612 -0.00036193 -0.0006667 -0.00046669 5.1368e+05 2024-05-08 10:34:01,926 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.143235 Performance: 65.040 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 10:34:07,134 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 89.694 -24064 9830.5 -33895 -33895 -0.00030478 -0.00030478 -0.00022858 5.1385e+05 2024-05-08 10:34:21,566 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.183412 Performance: 65.048 ns/day 0.369 hours/ns 3.764 steps/s 2024-05-08 10:34:25,477 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 89.783 -23936 9840.4 -33776 -33776 -0.00022858 -0.00040478 -0.00085719 5.1411e+05 2024-05-08 10:34:41,053 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.138522 Performance: 65.056 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 10:34:46,072 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 89.708 -23890 9832.1 -33722 -33722 -0.00062384 -0.0007048 -0.00024763 5.1435e+05 2024-05-08 10:35:01,101 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.152140 Performance: 65.063 ns/day 0.369 hours/ns 3.765 steps/s 2024-05-08 10:35:06,232 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 89.196 -24216 9775.9 -33992 -33992 -0.00045717 -0.00057146 -0.00053336 5.1456e+05 2024-05-08 10:35:20,257 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.148071 Performance: 65.071 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:35:24,219 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 90.885 -23736 9961.1 -33697 -33697 -0.00034288 -0.00036193 -0.00052384 5.1482e+05 2024-05-08 10:35:39,569 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.140689 Performance: 65.079 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:35:45,868 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 89.213 -23715 9777.9 -33493 -33493 -0.00047622 -0.00015239 -0.00022858 5.1508e+05 2024-05-08 10:36:00,472 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.131288 Performance: 65.085 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 10:36:14,196 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 90.216 -23925 9887.7 -33813 -33813 -0.00013334 -0.00040002 -0.00079052 5.1524e+05 2024-05-08 10:36:28,586 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.137278 Performance: 65.084 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:36:33,798 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 91.392 -23756 10017 -33773 -33773 -0.00036193 -0.00046669 -0.00056194 5.1551e+05 2024-05-08 10:36:49,978 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.150043 Performance: 65.089 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 10:37:09,764 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 90.751 -23779 9946.4 -33725 -33725 -0.00041907 -0.00076195 -0.00064766 5.1573e+05 2024-05-08 10:37:24,134 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.137229 Performance: 65.081 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:37:32,821 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 90.001 -23932 9864.2 -33797 -33797 -0.00049527 -0.00022858 -0.00091434 5.1598e+05 2024-05-08 10:37:47,197 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.147190 Performance: 65.085 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:37:55,415 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 90.248 -23961 9891.3 -33852 -33852 -0.00049527 -0.00038097 -0.00083814 5.1622e+05 2024-05-08 10:38:09,744 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.156028 Performance: 65.089 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 10:38:23,184 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 89.674 -24115 9828.4 -33943 -33943 -0.00043812 -0.00054289 -0.00040002 5.1648e+05 2024-05-08 10:38:38,361 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.143889 Performance: 65.087 ns/day 0.369 hours/ns 3.767 steps/s 2024-05-08 10:38:54,180 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 90.15 -23848 9880.6 -33728 -33728 -0.00068575 -0.00059051 -0.00019049 5.1677e+05 2024-05-08 10:39:13,948 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.141612 Performance: 65.077 ns/day 0.369 hours/ns 3.766 steps/s 2024-05-08 10:40:08,696 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 91.041 -23923 9978.3 -33901 -33901 -0.00049527 -0.00091434 -0.00028573 5.1697e+05 2024-05-08 10:40:22,988 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.149640 Performance: 65.030 ns/day 0.369 hours/ns 3.763 steps/s 2024-05-08 10:40:44,181 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 90.879 -23848 9960.4 -33809 -33809 -0.00068099 -0.00080957 -0.00053336 5.1719e+05 2024-05-08 10:41:10,610 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.163831 Performance: 65.007 ns/day 0.369 hours/ns 3.762 steps/s 2024-05-08 10:42:14,028 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 89.455 -24094 9804.4 -33899 -33899 -0.00036193 -0.00030478 -0.0007429 5.1742e+05 2024-05-08 10:42:29,110 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.144164 Performance: 64.950 ns/day 0.370 hours/ns 3.759 steps/s 2024-05-08 10:43:50,576 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 90.85 -23922 9957.3 -33879 -33879 -0.00063813 -0.00026668 -0.00076195 5.1765e+05 2024-05-08 10:44:06,256 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.155261 Performance: 64.872 ns/day 0.370 hours/ns 3.754 steps/s 2024-05-08 10:45:04,684 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 90.113 -23901 9876.5 -33777 -33777 -0.00060003 -0.00057146 -0.00043812 5.1789e+05 2024-05-08 10:45:20,527 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.145812 Performance: 64.820 ns/day 0.370 hours/ns 3.751 steps/s 2024-05-08 10:46:01,932 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 90.358 -23738 9903.4 -33641 -33641 -0.00032383 -0.00043812 -0.00071433 5.1812e+05 2024-05-08 10:46:17,137 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.164252 Performance: 64.788 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:46:31,507 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 90.355 -23694 9903 -33597 -33597 -0.00019049 -0.00056194 -0.00016191 5.1842e+05 2024-05-08 10:46:47,664 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.147054 Performance: 64.783 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:47:02,982 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 89.28 -24070 9785.2 -33855 -33855 -0.00034288 -0.00068575 -0.00072385 5.1857e+05 2024-05-08 10:47:18,273 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.144697 Performance: 64.779 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:47:37,137 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 90.166 -23762 9882.4 -33645 -33645 -0.00032383 -0.00062861 -0.00025716 5.188e+05 2024-05-08 10:47:52,240 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.156330 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:48:02,282 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 90.256 -23903 9892.2 -33796 -33796 -0.00040002 -0.00076195 -0.00083338 5.1898e+05 2024-05-08 10:48:18,819 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.158009 Performance: 64.771 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:48:28,064 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 89.859 -23837 9848.6 -33685 -33685 -0.0001762 -0.00055241 -0.00017144 5.1924e+05 2024-05-08 10:48:43,688 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.149275 Performance: 64.773 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:48:53,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 89.399 -23815 9798.3 -33613 -33613 -0.00057146 -0.00044764 -0.00032383 5.1951e+05 2024-05-08 10:49:09,158 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.144927 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 10:49:15,552 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 91.173 -23849 9992.7 -33842 -33842 -0.00028573 -0.00040955 -0.00081909 5.197e+05 2024-05-08 10:49:31,027 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.159322 Performance: 64.780 ns/day 0.370 hours/ns 3.749 steps/s 2024-05-08 10:49:48,616 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 90.355 -23811 9903 -33714 -33714 -0.00054289 -0.00074766 -0.00034288 5.1998e+05 2024-05-08 10:50:04,118 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.175742 Performance: 64.773 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:50:13,352 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 89.604 -24087 9820.7 -33908 -33908 -0.00038097 -0.00028573 -0.00050479 5.202e+05 2024-05-08 10:50:28,333 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.165321 Performance: 64.775 ns/day 0.371 hours/ns 3.749 steps/s 2024-05-08 10:50:47,875 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 89.549 -23889 9814.7 -33704 -33704 -0.00060956 -0.00068575 -0.00064766 5.2044e+05 2024-05-08 10:51:03,747 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.157801 Performance: 64.766 ns/day 0.371 hours/ns 3.748 steps/s 2024-05-08 10:51:34,829 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 90.73 -24073 9944.1 -34017 -34017 -0.00047622 -0.00054289 -0.00057146 5.2065e+05 2024-05-08 10:51:50,542 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.144830 Performance: 64.744 ns/day 0.371 hours/ns 3.747 steps/s 2024-05-08 10:52:13,660 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 89.295 -24201 9786.8 -33988 -33988 -0.00028573 -0.00022858 -0.00067623 5.2087e+05 2024-05-08 10:52:29,047 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.157882 Performance: 64.731 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 10:52:41,742 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 89.514 -23974 9810.9 -33784 -33784 -0.00055241 -0.0006667 -0.00014287 5.2112e+05 2024-05-08 10:52:57,298 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.141111 Performance: 64.730 ns/day 0.371 hours/ns 3.746 steps/s 2024-05-08 10:53:37,373 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 89.155 -24034 9771.5 -33806 -33806 -0.00038097 -0.00020954 -0.00041907 5.2134e+05 2024-05-08 10:53:52,666 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.148460 Performance: 64.699 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 10:54:14,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 91.539 -23703 10033 -33736 -33736 -0.00047622 -0.00057146 -0.0007429 5.2159e+05 2024-05-08 10:54:29,611 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.151446 Performance: 64.688 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 10:54:36,890 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 88.851 -24296 9738.2 -34034 -34034 -0.00057146 -0.00062861 -0.00045717 5.2182e+05 2024-05-08 10:54:52,501 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.154578 Performance: 64.692 ns/day 0.371 hours/ns 3.744 steps/s 2024-05-08 10:55:22,902 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 89.889 -23709 9852 -33561 -33561 -0.00045241 -0.0007048 -0.00036193 5.2209e+05 2024-05-08 10:55:38,227 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.160490 Performance: 64.671 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 10:55:42,117 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 89.863 -23762 9849.1 -33611 -33611 -0.00068575 -0.00059051 -0.00055241 5.2231e+05 2024-05-08 10:55:59,160 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.154421 Performance: 64.677 ns/day 0.371 hours/ns 3.743 steps/s 2024-05-08 10:56:39,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 89.32 -24084 9789.5 -33874 -33874 -0.00040955 -0.00049527 -0.00040002 5.2253e+05 2024-05-08 10:56:54,888 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.151641 Performance: 64.646 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:56:59,850 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 89.437 -23871 9802.4 -33673 -33673 -0.00030478 -0.00062861 -0.00053336 5.2281e+05 2024-05-08 10:57:15,571 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.160555 Performance: 64.653 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:57:24,605 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 89.494 -24051 9808.6 -33860 -33860 -0.00040002 -0.00041907 -0.00029525 5.2301e+05 2024-05-08 10:57:40,566 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.163009 Performance: 64.655 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:57:58,346 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 89.343 -23680 9792.1 -33472 -33472 -0.00041907 -0.00030478 -0.00053336 5.2331e+05 2024-05-08 10:58:14,039 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.146955 Performance: 64.647 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:58:22,590 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 90.857 -23672 9958 -33630 -33630 -0.00049527 -0.0006667 -0.00015239 5.2353e+05 2024-05-08 10:58:37,960 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.151259 Performance: 64.650 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 10:58:44,312 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 89.966 -23780 9860.4 -33640 -33640 -0.00030478 -0.00085719 -0.00011429 5.2381e+05 2024-05-08 10:58:59,717 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.145876 Performance: 64.656 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:59:10,661 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 88.827 -24060 9735.6 -33795 -33795 -0.00068575 -0.00075719 -0.00045717 5.2404e+05 2024-05-08 10:59:26,345 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.152847 Performance: 64.656 ns/day 0.371 hours/ns 3.742 steps/s 2024-05-08 10:59:48,545 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 90.021 -23946 9866.4 -33812 -33812 -0.00034288 -0.00057146 -0.00041907 5.2427e+05 2024-05-08 11:00:03,807 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.152142 Performance: 64.644 ns/day 0.371 hours/ns 3.741 steps/s 2024-05-08 11:00:36,321 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 90.185 -23959 9884.4 -33843 -33843 -0.00027621 -0.000781 -0.00062861 5.2448e+05 2024-05-08 11:00:51,940 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.154536 Performance: 64.621 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:00:58,936 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 89.234 -23931 9780.2 -33712 -33712 -0.00064766 -0.00028573 -0.00049527 5.2467e+05 2024-05-08 11:01:14,673 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.148776 Performance: 64.626 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:01:21,762 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 90.812 -23781 9953.1 -33734 -33734 -0.00045717 -0.00040955 -0.00072385 5.2498e+05 2024-05-08 11:01:37,595 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.149920 Performance: 64.630 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:01:50,738 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 88.203 -24254 9667.2 -33921 -33921 -0.00038097 -0.00026668 -0.00077147 5.2518e+05 2024-05-08 11:02:08,135 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.151449 Performance: 64.626 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:02:19,094 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 90.342 -23809 9901.6 -33711 -33711 -0.00051431 -0.00087624 -0.00087624 5.2545e+05 2024-05-08 11:02:34,493 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.166591 Performance: 64.626 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:02:41,756 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 89.192 -23825 9775.6 -33600 -33600 -0.00060956 -0.00051431 -0.00036193 5.2572e+05 2024-05-08 11:02:57,282 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.165211 Performance: 64.630 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:03:09,976 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 88.909 -23920 9744.5 -33665 -33665 -0.00046669 -0.00069528 -0.00059051 5.2594e+05 2024-05-08 11:03:25,265 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.155999 Performance: 64.629 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:03:32,042 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 89.83 -23946 9845.5 -33791 -33791 -0.00028573 -0.00084767 -0.00024763 5.2618e+05 2024-05-08 11:03:47,624 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.158817 Performance: 64.634 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:03:56,119 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 90.346 -23922 9902.1 -33824 -33824 -0.00038097 -9.5243e-05 -0.00032383 5.264e+05 2024-05-08 11:04:14,795 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.153495 Performance: 64.633 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:04:32,399 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 91.401 -23565 10018 -33583 -33583 -0.00067623 -0.00062861 -0.00051431 5.2666e+05 2024-05-08 11:04:47,919 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.164242 Performance: 64.626 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:04:59,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 90.017 -23959 9866 -33825 -33825 -0.00043336 0.00022858 -0.00034288 5.2681e+05 2024-05-08 11:05:16,594 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.168669 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:05:29,043 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 89.522 -24013 9811.7 -33824 -33824 -0.00036193 -0.00045717 -0.00059051 5.2707e+05 2024-05-08 11:05:43,774 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.156821 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:05:55,039 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 89.371 -24079 9795.1 -33875 -33875 -0.00059527 -0.00060956 -0.00068575 5.2725e+05 2024-05-08 11:06:10,622 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.160528 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:06:18,875 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 91.288 -23667 10005 -33672 -33672 -3.8097e-05 -0.00049527 -0.00079528 5.2751e+05 2024-05-08 11:06:34,436 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.156974 Performance: 64.627 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:06:46,316 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 88.668 -24048 9718.2 -33767 -33767 0.00022858 -0.00047622 -0.00083814 5.2771e+05 2024-05-08 11:07:01,409 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.139435 Performance: 64.626 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:07:10,145 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 90.632 -23976 9933.3 -33909 -33909 -0.00040002 -0.00057146 -0.00060956 5.2791e+05 2024-05-08 11:07:25,457 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.151321 Performance: 64.629 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:07:40,730 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 90.726 -23790 9943.7 -33734 -33734 -0.00015239 -0.00095243 -0.00051431 5.2815e+05 2024-05-08 11:07:56,802 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.157828 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:08:14,382 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 90.201 -23865 9886.1 -33751 -33751 -0.00073814 -0.00041907 -0.00049527 5.2841e+05 2024-05-08 11:08:32,629 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.143317 Performance: 64.615 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 11:08:39,707 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 90.095 -23912 9874.6 -33787 -33787 -0.00059051 -0.00036193 -7.6195e-05 5.2859e+05 2024-05-08 11:08:55,145 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.151444 Performance: 64.619 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:09:00,216 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 89.043 -24120 9759.2 -33879 -33879 -0.00034288 -0.00068575 -0.00070956 5.288e+05 2024-05-08 11:09:16,981 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.145281 Performance: 64.624 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:09:29,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 89.772 -24029 9839.1 -33868 -33868 -0.00076195 -0.00019049 -7.6195e-05 5.2903e+05 2024-05-08 11:09:45,208 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.168054 Performance: 64.623 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:09:56,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 90.14 -23864 9879.4 -33744 -33744 -0.00049527 -0.00053336 -0.00048574 5.293e+05 2024-05-08 11:10:11,772 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.155197 Performance: 64.623 ns/day 0.371 hours/ns 3.740 steps/s 2024-05-08 11:10:19,030 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 90.086 -23942 9873.5 -33816 -33816 -0.00010477 -0.00058099 -0.0004286 5.2949e+05 2024-05-08 11:10:50,485 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.156108 Performance: 64.610 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 11:10:59,637 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 89.537 -23961 9813.4 -33774 -33774 -0.00053336 -0.00020954 -0.00057146 5.2971e+05 2024-05-08 11:11:14,852 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.154663 Performance: 64.613 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 11:11:23,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 90.877 -23767 9960.3 -33727 -33727 -0.00047622 -0.00060956 -0.00030478 5.2996e+05 2024-05-08 11:11:46,264 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.131127 Performance: 64.608 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 11:11:53,694 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 90.112 -24180 9876.4 -34056 -34056 -0.00022858 -0.00056194 -0.00062861 5.3017e+05 2024-05-08 11:12:09,647 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.141000 Performance: 64.611 ns/day 0.371 hours/ns 3.739 steps/s 2024-05-08 11:13:42,527 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 89.863 -23985 9849 -33834 -33834 -0.00044288 -0.00047622 -0.00045717 5.3043e+05 2024-05-08 11:13:58,832 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.161251 Performance: 64.524 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:14:04,698 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 90.372 -23978 9904.9 -33883 -33883 -0.00054289 -0.00057146 -0.00032383 5.3062e+05 2024-05-08 11:14:21,240 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.155536 Performance: 64.529 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:14:29,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 92.574 -23814 10146 -33960 -33960 -0.00072385 -0.00045717 -0.00052384 5.309e+05 2024-05-08 11:14:45,798 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.173987 Performance: 64.531 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:15:07,952 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 89.969 -24149 9860.7 -34010 -34010 -0.00068575 -0.00068575 -0.00053336 5.3115e+05 2024-05-08 11:15:24,567 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.166357 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:15:39,560 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 90.389 -23885 9906.8 -33791 -33791 -0.00049527 -0.00036193 -0.0007429 5.3139e+05 2024-05-08 11:15:56,323 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.143731 Performance: 64.513 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 11:16:02,808 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 91.14 -23827 9989.1 -33816 -33816 -9.5243e-05 -0.00059051 -0.00060956 5.3159e+05 2024-05-08 11:16:18,634 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.147739 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:16:29,052 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 91.658 -23864 10046 -33910 -33910 -0.00076195 -0.00067623 -0.0007429 5.3182e+05 2024-05-08 11:16:45,100 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.158008 Performance: 64.518 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:16:52,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 90.633 -23818 9933.5 -33752 -33752 -0.00055241 -0.00043812 -0.0006667 5.3206e+05 2024-05-08 11:17:08,759 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.152846 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:17:27,614 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 91.174 -23934 9992.7 -33927 -33927 -0.0003905 -0.0007048 -0.00051431 5.323e+05 2024-05-08 11:17:43,016 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.152019 Performance: 64.514 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 11:17:50,357 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 91.024 -23598 9976.3 -33574 -33574 -0.00019049 -0.00022858 -0.00022858 5.3254e+05 2024-05-08 11:18:06,671 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.136472 Performance: 64.517 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:18:12,278 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 89.956 -23749 9859.3 -33609 -33609 0.00019049 -0.00072385 -9.5243e-05 5.3279e+05 2024-05-08 11:18:30,107 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.146136 Performance: 64.520 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:18:39,129 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 89.377 -24086 9795.8 -33882 -33882 -0.00032383 -0.00047622 -0.00020954 5.3299e+05 2024-05-08 11:18:55,050 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.152189 Performance: 64.522 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:19:05,835 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 90.079 -23927 9872.8 -33799 -33799 -0.00013334 -0.0004286 -0.00060003 5.3324e+05 2024-05-08 11:19:24,855 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.168727 Performance: 64.519 ns/day 0.372 hours/ns 3.734 steps/s 2024-05-08 11:19:51,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 88.77 -23693 9729.3 -33422 -33422 -0.0006667 -0.00040002 -0.00053336 5.3345e+05 2024-05-08 11:20:06,671 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.153744 Performance: 64.503 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 11:20:18,359 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 89.385 -24002 9796.7 -33798 -33798 -0.00048574 -0.00038097 -0.00068575 5.3367e+05 2024-05-08 11:20:34,383 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.154324 Performance: 64.502 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 11:20:40,874 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 91.181 -23615 9993.6 -33608 -33608 -7.6195e-05 -0.00060956 -5.7146e-05 5.3389e+05 2024-05-08 11:20:56,942 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.145829 Performance: 64.507 ns/day 0.372 hours/ns 3.733 steps/s 2024-05-08 11:21:38,697 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 89.418 -23793 9800.4 -33593 -33593 -0.00041907 -0.00057146 -0.00030478 5.3413e+05 2024-05-08 11:21:53,815 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.168020 Performance: 64.475 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 11:22:03,797 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 90.459 -23738 9914.4 -33652 -33652 -0.00064766 -0.00068575 -0.00036193 5.3434e+05 2024-05-08 11:22:18,788 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.163669 Performance: 64.477 ns/day 0.372 hours/ns 3.731 steps/s 2024-05-08 11:23:01,307 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 91.316 -23681 10008 -33689 -33689 -0.00085719 -0.00049527 -6.667e-05 5.3459e+05 2024-05-08 11:23:17,013 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.137750 Performance: 64.444 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 11:23:27,083 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 90.684 -23711 9939.1 -33650 -33650 3.8097e-05 -0.00060956 -0.00067147 5.348e+05 2024-05-08 11:23:42,871 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.157142 Performance: 64.445 ns/day 0.372 hours/ns 3.729 steps/s 2024-05-08 11:24:33,415 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 89.773 -24024 9839.3 -33863 -33863 -0.00057146 -0.00016191 -0.00040002 5.3499e+05 2024-05-08 11:24:49,624 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.144090 Performance: 64.404 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:24:59,774 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 89.736 -23902 9835.2 -33737 -33737 -0.00041907 -0.0007048 -0.00053336 5.3526e+05 2024-05-08 11:25:15,348 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.149988 Performance: 64.405 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:25:27,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 89.629 -23815 9823.5 -33639 -33639 -0.00068575 -0.00041907 -0.00049527 5.3551e+05 2024-05-08 11:25:42,905 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.155784 Performance: 64.404 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:25:55,480 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 90.631 -23901 9933.3 -33834 -33834 -0.00034764 -0.00064766 -0.00057146 5.3572e+05 2024-05-08 11:26:11,472 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.156462 Performance: 64.402 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:26:17,257 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 90.093 -23935 9874.3 -33809 -33809 -0.00057146 -0.00055241 -0.00015239 5.3598e+05 2024-05-08 11:26:32,446 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.157507 Performance: 64.408 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:26:38,186 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 89.199 -24025 9776.4 -33801 -33801 -0.00057622 -0.00071433 -0.00017144 5.3619e+05 2024-05-08 11:26:55,450 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.161978 Performance: 64.412 ns/day 0.373 hours/ns 3.728 steps/s 2024-05-08 11:27:16,421 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 89.214 -23908 9777.9 -33686 -33686 -0.00045717 -0.00051431 -0.00053336 5.3642e+05 2024-05-08 11:27:31,713 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.135358 Performance: 64.402 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:27:40,996 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 91.97 -23882 10080 -33962 -33962 -0.00053336 -0.00040955 -0.00053336 5.3661e+05 2024-05-08 11:27:56,182 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.133414 Performance: 64.405 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:28:06,623 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 91.091 -23688 9983.7 -33672 -33672 -0.00068575 -0.00057146 -0.00036193 5.3689e+05 2024-05-08 11:28:21,831 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.159952 Performance: 64.406 ns/day 0.373 hours/ns 3.727 steps/s 2024-05-08 11:28:51,279 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 89.889 -23991 9852 -33843 -33843 -0.00053336 -0.00068575 -0.00048574 5.3705e+05 2024-05-08 11:29:06,152 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.154709 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 11:29:13,084 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 90.642 -23828 9934.5 -33763 -33763 -0.00011429 -0.00048574 -0.00059051 5.3731e+05 2024-05-08 11:29:28,098 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.151982 Performance: 64.393 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 11:29:39,727 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 90.47 -23682 9915.7 -33598 -33598 -0.00045717 -0.00064766 -0.00022858 5.3754e+05 2024-05-08 11:29:55,812 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.189310 Performance: 64.392 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 11:30:11,157 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 91.058 -23746 9980.1 -33726 -33726 -0.0003143 -0.00080005 -0.00053813 5.3778e+05 2024-05-08 11:30:26,537 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.132496 Performance: 64.388 ns/day 0.373 hours/ns 3.726 steps/s 2024-05-08 11:30:59,462 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 89.935 -23772 9857 -33629 -33629 -0.00060956 -0.00038097 -0.00053336 5.3802e+05 2024-05-08 11:31:19,928 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.160496 Performance: 64.361 ns/day 0.373 hours/ns 3.725 steps/s 2024-05-08 11:31:45,721 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 90.314 -23880 9898.5 -33778 -33778 -0.00030478 -0.00053813 -0.00038097 5.3822e+05 2024-05-08 11:32:01,184 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.156860 Performance: 64.346 ns/day 0.373 hours/ns 3.724 steps/s 2024-05-08 11:32:23,294 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 89.163 -23903 9772.4 -33675 -33675 -0.00045717 -0.00046669 -0.00028573 5.3844e+05 2024-05-08 11:32:38,277 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.156489 Performance: 64.335 ns/day 0.373 hours/ns 3.723 steps/s 2024-05-08 11:33:00,741 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 89.325 -23898 9790.1 -33689 -33689 -0.00030478 -0.00067623 -0.00038097 5.3871e+05 2024-05-08 11:33:16,738 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.146768 Performance: 64.323 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 11:33:31,431 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 89.607 -23706 9821 -33527 -33527 -0.00041907 -0.0004286 -0.00068575 5.3897e+05 2024-05-08 11:33:46,603 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.173648 Performance: 64.320 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 11:34:02,969 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 89.664 -23734 9827.2 -33561 -33561 -0.00047622 -0.00056432 -0.00045717 5.3919e+05 2024-05-08 11:34:18,873 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.159472 Performance: 64.314 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 11:34:34,870 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 90.636 -23645 9933.8 -33579 -33579 -0.00028573 -0.0003524 -0.00055241 5.3942e+05 2024-05-08 11:34:51,208 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.153481 Performance: 64.309 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 11:35:03,863 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 90.309 -23907 9898 -33805 -33805 -0.00038097 -0.00057146 -0.00017144 5.3965e+05 2024-05-08 11:35:19,484 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.160629 Performance: 64.307 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 11:35:26,166 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 90.314 -23930 9898.5 -33829 -33829 -0.00045717 -0.00012858 -0.00047622 5.3988e+05 2024-05-08 11:35:41,817 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.161726 Performance: 64.312 ns/day 0.373 hours/ns 3.722 steps/s 2024-05-08 11:36:06,365 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 90.494 -23723 9918.2 -33642 -33642 -0.00045717 -0.00053336 -0.00032383 5.4009e+05 2024-05-08 11:36:22,095 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.151116 Performance: 64.298 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 11:36:31,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 90.386 -23937 9906.5 -33844 -33844 -0.00034764 -0.00080005 -0.0003905 5.4029e+05 2024-05-08 11:36:47,160 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.155381 Performance: 64.300 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 11:36:54,609 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 90.742 -24047 9945.5 -33992 -33992 -0.00045717 -0.00030478 -0.00068575 5.4049e+05 2024-05-08 11:37:10,057 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.162635 Performance: 64.304 ns/day 0.373 hours/ns 3.721 steps/s 2024-05-08 11:37:37,316 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 89.394 -24129 9797.7 -33927 -33927 -0.00045717 -0.00027621 -0.00075242 5.4073e+05 2024-05-08 11:37:55,544 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.143998 Performance: 64.285 ns/day 0.373 hours/ns 3.720 steps/s 2024-05-08 11:38:24,045 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 89.64 -23916 9824.7 -33740 -33740 -0.0003905 -0.00045717 -0.00040002 5.4096e+05 2024-05-08 11:38:39,963 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.159490 Performance: 64.267 ns/day 0.373 hours/ns 3.719 steps/s 2024-05-08 11:39:24,247 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 90.659 -23972 9936.4 -33909 -33909 -0.0003143 -0.00022858 -0.00068575 5.4113e+05 2024-05-08 11:39:39,557 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.146896 Performance: 64.233 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:39:49,993 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 90.241 -23779 9890.5 -33669 -33669 -0.00076195 -0.00050479 -0.00026668 5.4138e+05 2024-05-08 11:40:05,944 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.178492 Performance: 64.234 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:40:21,595 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 89.503 -24071 9809.6 -33880 -33880 -0.00064766 -0.00060956 -0.00036193 5.4156e+05 2024-05-08 11:40:37,693 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.155086 Performance: 64.229 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:40:46,069 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 89.026 -24118 9757.4 -33875 -33875 -0.00034288 -0.00029525 -0.00057146 5.4183e+05 2024-05-08 11:41:02,142 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.159079 Performance: 64.231 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:41:10,184 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 89.492 -23953 9808.4 -33761 -33761 -0.0007048 -0.00065718 -0.00067623 5.4206e+05 2024-05-08 11:41:25,705 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.151598 Performance: 64.235 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:41:30,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 89.047 -23751 9759.7 -33511 -33511 -0.00049527 -0.00087624 -0.00016191 5.4233e+05 2024-05-08 11:41:48,588 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.139126 Performance: 64.239 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 11:41:56,733 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 88.025 -24269 9647.7 -33917 -33917 -0.0007048 -0.00062861 -0.00038097 5.4254e+05 2024-05-08 11:42:12,422 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.155669 Performance: 64.242 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 11:42:20,606 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 90.483 -23863 9917.1 -33780 -33780 -0.00017144 -0.00051908 -7.6195e-05 5.4277e+05 2024-05-08 11:42:36,784 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.163542 Performance: 64.245 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 11:42:42,598 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 90.353 -23874 9902.8 -33777 -33777 -0.00038097 -2.8573e-05 -0.00019049 5.4301e+05 2024-05-08 11:42:58,182 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.154004 Performance: 64.250 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 11:43:07,946 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 90.149 -23906 9880.4 -33787 -33787 -0.00053336 -0.00038097 -0.00058099 5.4325e+05 2024-05-08 11:43:23,261 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.150449 Performance: 64.252 ns/day 0.374 hours/ns 3.718 steps/s 2024-05-08 11:43:57,231 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 89.665 -23922 9827.4 -33749 -33749 -0.00021906 -0.00034288 -0.00046669 5.4348e+05 2024-05-08 11:44:14,769 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.158822 Performance: 64.227 ns/day 0.374 hours/ns 3.717 steps/s 2024-05-08 11:44:40,246 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 88.263 -24007 9673.8 -33681 -33681 -0.00081909 -0.00082386 -0.00060003 5.4368e+05 2024-05-08 11:44:56,099 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.158213 Performance: 64.212 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:45:03,665 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 90.519 -23966 9921 -33887 -33887 -0.00045717 -0.00072385 -0.0007048 5.4396e+05 2024-05-08 11:45:18,328 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.162343 Performance: 64.217 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:45:37,670 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 91.407 -23843 10018 -33861 -33861 -0.00015239 -0.00028573 -0.00033335 5.4414e+05 2024-05-08 11:45:54,711 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.157887 Performance: 64.207 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:46:03,702 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 88.702 -24199 9721.8 -33920 -33920 -0.00045717 -0.00040002 -0.00062861 5.4436e+05 2024-05-08 11:46:19,535 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.146232 Performance: 64.209 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:46:32,650 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 91.097 -23828 9984.4 -33813 -33813 -0.00044764 -0.00060956 -0.00015239 5.4463e+05 2024-05-08 11:46:47,974 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.154078 Performance: 64.208 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:46:55,635 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 87.956 -24235 9640.1 -33875 -33875 -0.00023811 -0.00043336 -0.00059051 5.4482e+05 2024-05-08 11:47:11,030 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.151591 Performance: 64.212 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:47:29,993 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 89.995 -23794 9863.5 -33658 -33658 -0.0003905 -0.00057146 -0.00057146 5.4505e+05 2024-05-08 11:47:45,653 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.168228 Performance: 64.204 ns/day 0.374 hours/ns 3.716 steps/s 2024-05-08 11:47:59,901 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 89.884 -24154 9851.4 -34006 -34006 -0.00080005 -0.00047622 -0.00068575 5.4524e+05 2024-05-08 11:48:15,601 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.134995 Performance: 64.201 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:48:42,934 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 90.063 -23972 9871.1 -33843 -33843 -0.00041907 -0.00045717 -0.00032383 5.455e+05 2024-05-08 11:48:59,085 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.159769 Performance: 64.184 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:49:06,338 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 90.243 -23820 9890.8 -33710 -33710 -0.00072385 -0.00059051 -0.000781 5.4571e+05 2024-05-08 11:49:23,791 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.143557 Performance: 64.186 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:49:34,456 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 90.092 -23877 9874.2 -33751 -33751 -0.0007429 -0.00055241 -0.00080005 5.4596e+05 2024-05-08 11:49:49,389 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.153427 Performance: 64.188 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:49:58,426 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 90.469 -23873 9915.5 -33788 -33788 -3.8097e-05 -0.00036193 -0.00011429 5.4618e+05 2024-05-08 11:50:13,397 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.169617 Performance: 64.191 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:50:24,910 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 90.04 -23770 9868.5 -33638 -33638 -0.00062861 -0.00026668 -0.00062861 5.4643e+05 2024-05-08 11:50:39,549 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.158459 Performance: 64.191 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:51:00,546 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 89.798 -23823 9842 -33665 -33665 -0.00051431 -0.00032383 -0.00045717 5.4666e+05 2024-05-08 11:51:16,130 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.154093 Performance: 64.181 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:51:21,589 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 89.468 -24027 9805.8 -33833 -33833 -0.00052384 -0.00046669 -0.00067623 5.4688e+05 2024-05-08 11:51:36,823 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.151427 Performance: 64.188 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:51:45,152 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 90.882 -23485 9960.7 -33445 -33445 -0.00045717 -0.00079052 -0.0003143 5.4715e+05 2024-05-08 11:52:00,841 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.160152 Performance: 64.191 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:52:09,166 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 91.097 -23725 9984.3 -33709 -33709 -0.00015239 -0.00064766 -0.00024763 5.4733e+05 2024-05-08 11:52:24,511 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.148986 Performance: 64.194 ns/day 0.374 hours/ns 3.715 steps/s 2024-05-08 11:52:43,811 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 92.199 -23747 10105 -33852 -33852 -0.00068575 -8.5719e-05 -0.00045717 5.4759e+05 2024-05-08 11:52:59,228 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.163480 Performance: 64.186 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:53:16,933 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 88.637 -24148 9714.7 -33863 -33863 -0.00044764 -9.5243e-05 -0.00080005 5.4782e+05 2024-05-08 11:53:38,712 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.168416 Performance: 64.173 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:53:51,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 89.58 -23693 9818 -33511 -33511 -0.00010953 -0.0006667 -0.00053336 5.4807e+05 2024-05-08 11:54:05,671 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.146081 Performance: 64.173 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:54:13,190 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 89.88 -23772 9851 -33623 -33623 -0.00052384 -0.00068575 -0.00057146 5.4831e+05 2024-05-08 11:54:28,480 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.142609 Performance: 64.178 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:54:46,180 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 89.355 -24071 9793.4 -33865 -33865 -0.00038097 -0.00032383 -0.00026668 5.4852e+05 2024-05-08 11:55:02,079 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.163923 Performance: 64.171 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:55:12,135 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 90.773 -23938 9948.8 -33887 -33887 -0.00064766 -0.00018096 -0.00068575 5.4877e+05 2024-05-08 11:55:28,218 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.153538 Performance: 64.172 ns/day 0.374 hours/ns 3.714 steps/s 2024-05-08 11:55:46,580 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 89.059 -24007 9761 -33768 -33768 -0.00057146 -0.00060956 -0.00022858 5.4902e+05 2024-05-08 11:56:05,848 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.195117 Performance: 64.161 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:56:15,722 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 88.988 -23867 9753.2 -33621 -33621 5.7146e-05 -0.00011429 -0.0003905 5.4928e+05 2024-05-08 11:56:31,058 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.157947 Performance: 64.163 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:56:37,715 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 90.443 -23953 9912.7 -33866 -33866 -0.00023811 -0.00063813 -0.00043812 5.4949e+05 2024-05-08 11:56:53,178 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.158049 Performance: 64.167 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:57:03,188 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 89.893 -23993 9852.4 -33846 -33846 -0.00025716 -0.00020954 -0.00051431 5.4972e+05 2024-05-08 11:57:18,829 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.161978 Performance: 64.169 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:57:31,784 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 90.348 -23901 9902.2 -33803 -33803 -0.00060956 -0.00059051 -0.00062861 5.4994e+05 2024-05-08 11:57:48,193 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.152745 Performance: 64.166 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:58:03,484 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 90.11 -24097 9876.1 -33973 -33973 -0.00045717 -0.00082862 -0.00019049 5.5017e+05 2024-05-08 11:58:19,087 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.157180 Performance: 64.162 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:58:31,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 91.481 -23860 10026 -33886 -33886 -0.00049527 -0.00032383 -0.00053336 5.5039e+05 2024-05-08 11:58:47,516 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.153749 Performance: 64.161 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 11:59:01,926 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 90.276 -24091 9894.4 -33985 -33985 -0.00046193 -0.00060539 0 5.5063e+05 2024-05-08 11:59:17,303 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.151848 Performance: 64.158 ns/day 0.374 hours/ns 3.713 steps/s 2024-05-08 12:00:10,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 90.337 -24025 9901.1 -33926 -33926 -0.00053336 -0.00049527 -0.00022858 5.5083e+05 2024-05-08 12:00:25,644 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.150114 Performance: 64.116 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 12:00:35,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 89.1 -24042 9765.5 -33807 -33807 -0.00030478 -0.00042383 -0.00069528 5.511e+05 2024-05-08 12:00:53,239 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.167921 Performance: 64.116 ns/day 0.374 hours/ns 3.710 steps/s 2024-05-08 12:01:37,523 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 90.135 -23804 9878.9 -33682 -33682 -0.00032383 -0.00076195 -0.00040002 5.5135e+05 2024-05-08 12:01:53,361 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.149122 Performance: 64.082 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 12:02:09,384 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 90.153 -23873 9880.9 -33754 -33754 -0.00055241 -0.00061908 -4.7622e-05 5.5154e+05 2024-05-08 12:02:24,732 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.142271 Performance: 64.078 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 12:02:40,738 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 89.871 -23837 9850 -33687 -33687 -0.0004286 -0.00060956 -0.00045717 5.5181e+05 2024-05-08 12:02:59,451 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.160067 Performance: 64.070 ns/day 0.375 hours/ns 3.708 steps/s 2024-05-08 12:03:48,260 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 89.594 -24100 9819.6 -33920 -33920 -0.00072385 -0.00040955 -0.00011429 5.5203e+05 2024-05-08 12:04:03,304 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.160768 Performance: 64.033 ns/day 0.375 hours/ns 3.706 steps/s 2024-05-08 12:04:23,086 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 89.729 -24006 9834.4 -33840 -33840 -0.00030478 -0.00017144 -0.00020954 5.5223e+05 2024-05-08 12:04:39,294 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.165260 Performance: 64.024 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 12:04:54,418 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 89.828 -23836 9845.2 -33681 -33681 -0.00076195 -0.00076195 -0.00059051 5.5249e+05 2024-05-08 12:05:11,998 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.166848 Performance: 64.018 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 12:05:28,642 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 91.559 -23843 10035 -33878 -33878 -0.00020954 -0.00057146 -0.00047622 5.5268e+05 2024-05-08 12:05:43,957 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.155104 Performance: 64.013 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:05:51,201 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 89.866 -23920 9849.4 -33770 -33770 -0.00057146 -0.00068575 -0.00076195 5.5293e+05 2024-05-08 12:06:07,959 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.159989 Performance: 64.016 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 12:06:15,606 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 89.442 -24080 9803 -33883 -33883 -0.00033335 -0.00076195 -0.00014287 5.5318e+05 2024-05-08 12:06:31,314 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.158731 Performance: 64.020 ns/day 0.375 hours/ns 3.705 steps/s 2024-05-08 12:06:54,628 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 90.556 -23855 9925.1 -33781 -33781 -0.00043812 -0.00057146 -0.00057146 5.5343e+05 2024-05-08 12:07:09,754 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.150313 Performance: 64.009 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:07:30,425 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 90.406 -23735 9908.6 -33644 -33644 -0.00041907 -3.8097e-05 -0.00034288 5.5366e+05 2024-05-08 12:07:46,045 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.154663 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:07:57,859 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 88.95 -24231 9749.1 -33980 -33980 -0.00034526 -0.00084767 -0.00064766 5.5384e+05 2024-05-08 12:08:13,479 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.164671 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:08:24,190 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 89.64 -23870 9824.7 -33694 -33694 -0.00028573 -0.00034288 -0.00060956 5.541e+05 2024-05-08 12:08:40,042 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.155323 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:08:51,748 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 90.134 -23994 9878.8 -33873 -33873 -0.00055241 -0.00038097 -0.00089529 5.5429e+05 2024-05-08 12:09:07,414 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.141463 Performance: 63.999 ns/day 0.375 hours/ns 3.704 steps/s 2024-05-08 12:09:27,406 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 91.975 -23538 10081 -33618 -33618 -0.00043812 -0.00045717 -0.00048574 5.5458e+05 2024-05-08 12:09:42,189 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.164422 Performance: 63.991 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 12:10:03,012 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 89.941 -23773 9857.7 -33631 -33631 -0.00030478 -0.00076195 -0.00050479 5.5484e+05 2024-05-08 12:10:19,685 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.149705 Performance: 63.981 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 12:10:32,853 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 89.472 -24028 9806.2 -33834 -33834 -0.00041907 -0.00030478 -0.00041907 5.5506e+05 2024-05-08 12:10:48,116 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.167847 Performance: 63.979 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 12:10:54,578 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 90.842 -23751 9956.4 -33707 -33707 -0.00016191 -0.00030478 -0.00064766 5.5536e+05 2024-05-08 12:11:09,922 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.152868 Performance: 63.985 ns/day 0.375 hours/ns 3.703 steps/s 2024-05-08 12:11:41,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 89.497 -24089 9809 -33898 -33898 -0.00024763 -0.00062861 -0.00026668 5.5556e+05 2024-05-08 12:11:56,967 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.156935 Performance: 63.965 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 12:12:12,889 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 89.523 -23778 9811.8 -33589 -33589 0.00011429 -0.00080005 0 5.5583e+05 2024-05-08 12:12:28,392 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.148802 Performance: 63.960 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 12:12:35,478 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 89.875 -23994 9850.4 -33844 -33844 -0.00024763 -0.00083814 -0.00019049 5.5607e+05 2024-05-08 12:12:50,977 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.143825 Performance: 63.965 ns/day 0.375 hours/ns 3.702 steps/s 2024-05-08 12:13:22,324 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 90.245 -23752 9890.9 -33643 -33643 -0.00022858 -0.0003143 -0.00011429 5.5633e+05 2024-05-08 12:13:38,085 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.156100 Performance: 63.945 ns/day 0.375 hours/ns 3.701 steps/s 2024-05-08 12:13:57,211 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 89.958 -23886 9859.5 -33745 -33745 -0.00057146 -0.00055241 -0.00020001 5.5656e+05 2024-05-08 12:14:13,053 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.157074 Performance: 63.937 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:14:18,776 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 90.323 -23838 9899.5 -33738 -33738 7.6195e-05 -0.00083814 -0.00076195 5.5682e+05 2024-05-08 12:14:34,041 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.172252 Performance: 63.943 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:14:47,974 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 89.176 -24101 9773.8 -33875 -33875 -0.00054289 -0.0007429 -0.00011429 5.5702e+05 2024-05-08 12:15:04,264 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.150587 Performance: 63.940 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:15:23,868 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 90.112 -23673 9876.4 -33549 -33549 -0.00047622 -0.0007429 -0.00011429 5.5728e+05 2024-05-08 12:15:39,321 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.156890 Performance: 63.932 ns/day 0.375 hours/ns 3.700 steps/s 2024-05-08 12:15:59,655 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 89.639 -24093 9824.5 -33917 -33917 -0.00038097 -0.00049527 -0.00043812 5.5748e+05 2024-05-08 12:16:16,029 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.140987 Performance: 63.922 ns/day 0.375 hours/ns 3.699 steps/s 2024-05-08 12:16:49,393 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 90.037 -23923 9868.1 -33791 -33791 -0.00040002 -0.00060956 -0.00026668 5.5771e+05 2024-05-08 12:17:04,946 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.142530 Performance: 63.901 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:17:24,701 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 89.51 -24095 9810.4 -33905 -33905 -0.00028573 -0.00068575 -0.00062861 5.5789e+05 2024-05-08 12:17:45,072 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.144465 Performance: 63.888 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:18:06,223 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 90.647 -23700 9935 -33635 -33635 -0.00064289 -0.00011429 -0.00057146 5.5816e+05 2024-05-08 12:18:21,488 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.157146 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:18:28,910 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 90.754 -23880 9946.7 -33827 -33827 -0.00054289 -0.00053336 -0.00055241 5.5836e+05 2024-05-08 12:18:45,016 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.163098 Performance: 63.882 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:18:51,317 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 90.411 -23835 9909.1 -33744 -33744 -0.00011429 -0.00030478 -0.00045717 5.5866e+05 2024-05-08 12:19:05,989 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.152193 Performance: 63.888 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:19:18,391 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 90.356 -23556 9903.1 -33459 -33459 -0.00026668 -0.00038335 -0.00032383 5.5891e+05 2024-05-08 12:19:35,242 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.156132 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:19:46,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 90.434 -23815 9911.7 -33726 -33726 -0.00038097 -0.00038097 -0.00043336 5.5915e+05 2024-05-08 12:20:02,259 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.138987 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:20:12,021 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 88.735 -24086 9725.5 -33812 -33812 -0.00068575 -0.00068575 -0.000781 5.5936e+05 2024-05-08 12:20:29,109 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.154003 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:20:34,753 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 89.024 -24053 9757.1 -33810 -33810 -0.00059051 -0.00030002 -0.00030478 5.5956e+05 2024-05-08 12:20:50,433 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.158050 Performance: 63.892 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:21:07,938 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 90.77 -23874 9948.5 -33823 -33823 -0.00043812 -0.00083814 -0.00053336 5.598e+05 2024-05-08 12:21:23,432 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.149344 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:21:27,764 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 90.595 -23974 9929.4 -33904 -33904 -0.00057146 -0.00019049 -0.0007048 5.6001e+05 2024-05-08 12:21:47,286 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.144032 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:21:56,800 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 90.027 -23952 9867 -33819 -33819 -0.00040002 -0.00052384 -0.00053336 5.6023e+05 2024-05-08 12:22:12,725 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.144645 Performance: 63.891 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:22:23,289 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 90.164 -23796 9882.1 -33678 -33678 -0.00047622 -0.00058099 -0.00055241 5.6047e+05 2024-05-08 12:22:39,008 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.146596 Performance: 63.891 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:22:57,433 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 90.87 -23893 9959.4 -33853 -33853 -0.00060003 -0.00060003 -0.00068575 5.6067e+05 2024-05-08 12:23:13,247 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.150186 Performance: 63.884 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:23:24,878 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 91.833 -23678 10065 -33743 -33743 -0.00043812 -0.00015239 -0.00038097 5.6086e+05 2024-05-08 12:23:40,660 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.153905 Performance: 63.884 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:23:50,060 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 90.39 -23792 9906.8 -33698 -33698 -7.6195e-05 -0.00045717 -0.00080005 5.6111e+05 2024-05-08 12:24:05,886 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.183788 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:24:15,777 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 91.485 -23935 10027 -33961 -33961 -0.00032383 -0.00041907 -0.00030478 5.6131e+05 2024-05-08 12:24:31,072 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.144610 Performance: 63.888 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:24:38,550 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 90.633 -23840 9933.4 -33773 -33773 -0.00038097 -0.00055241 -0.00028573 5.6159e+05 2024-05-08 12:24:55,592 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.151509 Performance: 63.890 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:25:03,484 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 90.955 -23741 9968.8 -33709 -33709 -0.00028573 -0.0007048 -0.00060956 5.6186e+05 2024-05-08 12:25:19,080 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.164163 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:25:29,094 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 89.918 -23848 9855.1 -33704 -33704 -0.00065718 -0.00076195 -0.00017144 5.6215e+05 2024-05-08 12:25:47,188 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.170167 Performance: 63.892 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:25:57,772 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 89.587 -23945 9818.8 -33764 -33764 -0.0007048 -0.0007429 -0.0007429 5.6229e+05 2024-05-08 12:26:14,754 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.147190 Performance: 63.892 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:26:22,779 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 89.989 -23922 9862.9 -33785 -33785 -0.00045717 -0.00075242 -0.00045717 5.6254e+05 2024-05-08 12:26:40,948 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.149243 Performance: 63.893 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:26:49,173 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 89.549 -23873 9814.6 -33688 -33688 -0.00044764 -0.00049527 -0.00041907 5.6279e+05 2024-05-08 12:27:05,270 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.131397 Performance: 63.895 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:27:23,472 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 89.927 -23680 9856.2 -33536 -33536 -0.00044288 -0.00031907 -0.0007429 5.6305e+05 2024-05-08 12:27:39,058 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.149202 Performance: 63.889 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:27:53,662 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 88.555 -23787 9705.7 -33493 -33493 -0.00049527 -0.00062861 -0.00020001 5.6331e+05 2024-05-08 12:28:09,077 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.170818 Performance: 63.886 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:28:15,611 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 89.293 -23979 9786.7 -33766 -33766 -0.00060956 -0.00029525 -0.00053336 5.6352e+05 2024-05-08 12:28:31,912 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.161798 Performance: 63.890 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:28:37,443 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 90.493 -23827 9918.2 -33745 -33745 -0.0003143 -0.00038097 -0.00055717 5.6374e+05 2024-05-08 12:28:54,240 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.159501 Performance: 63.895 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:28:58,018 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 89.898 -23787 9852.9 -33640 -33640 6.667e-05 -0.00019049 -0.00059051 5.64e+05 2024-05-08 12:29:17,758 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.161248 Performance: 63.898 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:29:32,705 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 89.845 -24003 9847.1 -33850 -33850 -0.00045717 0 -0.00072385 5.6417e+05 2024-05-08 12:29:48,542 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.161469 Performance: 63.894 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:29:57,198 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 89.277 -23899 9784.9 -33684 -33684 -0.00024763 -0.00028573 -0.00048574 5.6448e+05 2024-05-08 12:30:14,389 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.162974 Performance: 63.896 ns/day 0.376 hours/ns 3.698 steps/s 2024-05-08 12:30:47,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 89.645 -24246 9825.2 -34071 -34071 -0.00036193 -0.00076195 -0.0007429 5.6465e+05 2024-05-08 12:31:02,314 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.151357 Performance: 63.875 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 12:31:10,976 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 88.995 -24025 9753.9 -33779 -33779 -0.00033335 -0.00056194 -9.5243e-05 5.6489e+05 2024-05-08 12:31:26,452 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.148448 Performance: 63.878 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:31:33,866 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 89.495 -24109 9808.7 -33918 -33918 -0.00053336 -0.00034288 -0.00083814 5.6512e+05 2024-05-08 12:31:51,388 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.158992 Performance: 63.880 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:32:08,104 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 88.959 -24120 9750 -33870 -33870 -0.00030478 -0.00080005 -0.00019049 5.6536e+05 2024-05-08 12:32:23,777 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.160038 Performance: 63.875 ns/day 0.376 hours/ns 3.696 steps/s 2024-05-08 12:32:29,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 88.428 -24105 9691.9 -33797 -33797 -0.00053336 -0.00065242 -0.00056194 5.6562e+05 2024-05-08 12:32:44,516 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.168401 Performance: 63.881 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:32:58,782 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 90.779 -24109 9949.5 -34058 -34058 -0.00041907 -0.000781 -0.00060956 5.6583e+05 2024-05-08 12:33:14,167 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.151942 Performance: 63.879 ns/day 0.376 hours/ns 3.697 steps/s 2024-05-08 12:34:02,003 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 89.354 -23989 9793.3 -33783 -33783 -0.00046669 -0.0009191 -0.00076195 5.6608e+05 2024-05-08 12:34:17,417 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.167420 Performance: 63.844 ns/day 0.376 hours/ns 3.695 steps/s 2024-05-08 12:35:26,102 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 88.246 -24073 9671.9 -33745 -33745 -0.00040002 -0.00057146 -0.00080005 5.6635e+05 2024-05-08 12:35:41,703 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.159243 Performance: 63.788 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:35:53,041 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 90.091 -23891 9874 -33765 -33765 -0.00038097 -0.00026668 -0.00046669 5.6655e+05 2024-05-08 12:36:08,131 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.170265 Performance: 63.789 ns/day 0.376 hours/ns 3.691 steps/s 2024-05-08 12:36:35,037 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 89.207 -23956 9777.3 -33734 -33734 -0.00030478 -0.00034288 -0.00053336 5.6678e+05 2024-05-08 12:36:53,067 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.151568 Performance: 63.771 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:37:12,332 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 89.649 -23946 9825.7 -33772 -33772 -0.00038097 -0.00043812 -1.9049e-05 5.6702e+05 2024-05-08 12:37:28,032 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.135415 Performance: 63.764 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:37:47,482 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 89.484 -23994 9807.6 -33802 -33802 -0.00053336 -3.8097e-05 -0.00054289 5.6726e+05 2024-05-08 12:38:02,720 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.166460 Performance: 63.757 ns/day 0.376 hours/ns 3.690 steps/s 2024-05-08 12:38:40,742 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 89.935 -23837 9856.9 -33693 -33693 -0.00014287 -0.00034288 -0.00045717 5.6758e+05 2024-05-08 12:38:57,878 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.151654 Performance: 63.729 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:39:03,020 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 91.256 -23957 10002 -33959 -33959 -0.00045717 -0.00045717 -0.00059051 5.6777e+05 2024-05-08 12:39:19,138 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.161821 Performance: 63.735 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:39:43,859 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 90.046 -23903 9869.1 -33772 -33772 -0.00076195 -0.00015239 -0.00060003 5.6804e+05 2024-05-08 12:39:59,442 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.164403 Performance: 63.722 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:40:08,670 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 90.385 -23869 9906.3 -33775 -33775 -0.00030478 -0.00068575 -0.00015239 5.6826e+05 2024-05-08 12:40:24,213 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.158955 Performance: 63.725 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:40:35,880 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 90.697 -24006 9940.5 -33947 -33947 -0.00028573 -0.00068575 -8.5719e-05 5.6848e+05 2024-05-08 12:40:52,127 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.149528 Performance: 63.724 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:41:07,802 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 90.784 -23924 9950 -33874 -33874 -0.00053336 -0.00073337 -0.00072385 5.6872e+05 2024-05-08 12:41:23,164 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.162624 Performance: 63.720 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:41:36,138 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 88.527 -23995 9702.7 -33698 -33698 -0.00038097 -0.00015239 -0.00045717 5.6894e+05 2024-05-08 12:41:51,872 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.153601 Performance: 63.719 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:42:00,140 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 90.191 -23916 9885 -33801 -33801 0.00017144 -0.00049527 -0.00025716 5.6917e+05 2024-05-08 12:42:15,598 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.169035 Performance: 63.722 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:42:23,019 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 90.012 -24037 9865.4 -33902 -33902 -0.00030478 -0.00015239 -0.00047622 5.6938e+05 2024-05-08 12:42:38,519 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.162080 Performance: 63.726 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:42:47,576 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 90.391 -23865 9907 -33772 -33772 -0.0004286 -0.00060956 -0.00028573 5.6963e+05 2024-05-08 12:43:03,350 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.152610 Performance: 63.728 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:43:16,754 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 90.346 -23816 9902 -33718 -33718 -0.00042383 -0.00038097 -0.00043812 5.6989e+05 2024-05-08 12:43:32,361 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.158441 Performance: 63.726 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:43:42,419 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 88.59 -24026 9709.6 -33735 -33735 -0.00047622 -0.00049527 -0.00069528 5.7013e+05 2024-05-08 12:43:57,351 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.154529 Performance: 63.728 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:44:03,828 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 90.302 -23970 9897.2 -33868 -33868 -0.00024763 -0.00064766 -0.00060956 5.7036e+05 2024-05-08 12:44:23,047 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.150770 Performance: 63.730 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:44:35,085 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 89.688 -24093 9829.9 -33923 -33923 -0.00053336 -0.00030478 -0.00068575 5.7062e+05 2024-05-08 12:44:50,483 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.169251 Performance: 63.729 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:45:08,368 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 88.564 -24128 9706.7 -33835 -33835 -0.00048574 -0.00040002 -0.00075242 5.7085e+05 2024-05-08 12:45:24,952 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.144063 Performance: 63.722 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:45:32,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 88.632 -24214 9714.1 -33928 -33928 -0.00038097 -0.00041907 -0.00013334 5.7107e+05 2024-05-08 12:45:48,146 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.146216 Performance: 63.726 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:45:55,343 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 90.809 -24002 9952.8 -33955 -33955 -0.00050003 -0.00053336 -0.00068575 5.7132e+05 2024-05-08 12:46:21,445 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.161212 Performance: 63.720 ns/day 0.377 hours/ns 3.688 steps/s 2024-05-08 12:46:49,345 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 91.52 -23631 10031 -33661 -33661 -0.00020954 -0.00053336 -0.00034288 5.7161e+05 2024-05-08 12:47:03,507 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.136795 Performance: 63.706 ns/day 0.377 hours/ns 3.687 steps/s 2024-05-08 12:48:25,049 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 89.226 -23982 9779.3 -33761 -33761 -0.00047622 -0.0008429 -0.00057146 5.7184e+05 2024-05-08 12:48:39,503 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.163143 Performance: 63.640 ns/day 0.377 hours/ns 3.683 steps/s 2024-05-08 12:49:08,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 91.154 -23935 9990.6 -33926 -33926 -0.00068575 -0.00017144 -0.00013334 5.7208e+05 2024-05-08 12:49:32,426 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.164154 Performance: 63.615 ns/day 0.377 hours/ns 3.681 steps/s 2024-05-08 12:49:40,658 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 89.73 -23972 9834.6 -33807 -33807 -0.00026668 -0.00059051 -0.00011429 5.7228e+05 2024-05-08 12:49:56,846 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.169122 Performance: 63.618 ns/day 0.377 hours/ns 3.682 steps/s 2024-05-08 12:51:00,917 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 91.147 -23638 9989.8 -33628 -33628 -0.00040002 -0.00013334 -0.00040002 5.7257e+05 2024-05-08 12:51:16,559 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.152811 Performance: 63.568 ns/day 0.378 hours/ns 3.679 steps/s 2024-05-08 12:51:29,996 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 89.21 -24085 9777.6 -33863 -33863 -0.00041907 -0.00057146 -0.00080005 5.7277e+05 2024-05-08 12:51:49,150 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.152127 Performance: 63.563 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 12:52:00,318 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 91.6 -23969 10039 -34009 -34009 -7.6195e-05 -0.00052384 -0.00045717 5.7301e+05 2024-05-08 12:52:16,042 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.142890 Performance: 63.563 ns/day 0.378 hours/ns 3.678 steps/s 2024-05-08 12:52:57,378 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 89.326 -24119 9790.3 -33909 -33909 -0.00015239 -0.00082862 -0.00026668 5.7324e+05 2024-05-08 12:53:20,002 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.156103 Performance: 63.528 ns/day 0.378 hours/ns 3.676 steps/s 2024-05-08 12:54:03,412 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 89.986 -23817 9862.6 -33680 -33680 -0.00038097 -0.00038097 -0.0003143 5.7349e+05 2024-05-08 12:54:18,907 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.155182 Performance: 63.498 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:54:23,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 90.092 -23743 9874.2 -33617 -33617 -0.00041907 -0.00053336 -0.00015239 5.7373e+05 2024-05-08 12:54:39,001 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.150722 Performance: 63.505 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:54:49,942 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 89.848 -23808 9847.5 -33655 -33655 -0.00049527 -0.00053336 -0.00026668 5.7395e+05 2024-05-08 12:55:04,901 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.166411 Performance: 63.506 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:55:27,997 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 90.512 -23878 9920.2 -33798 -33798 -0.00047622 -0.00038097 -0.00019049 5.7416e+05 2024-05-08 12:55:43,595 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.143765 Performance: 63.495 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:55:52,550 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 89.693 -24120 9830.5 -33950 -33950 -0.00038097 -0.00038574 -0.00041907 5.7433e+05 2024-05-08 12:56:08,062 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.143565 Performance: 63.498 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:56:17,879 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 89.434 -24029 9802.1 -33831 -33831 -0.00040955 -0.00064766 -0.00064766 5.7454e+05 2024-05-08 12:56:33,124 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.148030 Performance: 63.500 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:56:43,782 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 92.455 -23849 10133 -33982 -33982 -0.00057146 -0.00064766 -0.00049527 5.7475e+05 2024-05-08 12:56:59,581 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.142751 Performance: 63.501 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:57:06,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 91.234 -23893 9999.4 -33892 -33892 -0.00040002 -0.00036193 -0.00041907 5.7499e+05 2024-05-08 12:57:25,612 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.158423 Performance: 63.502 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:57:32,695 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 91.097 -23875 9984.3 -33859 -33859 -0.00040002 -0.00057146 -0.00038097 5.7524e+05 2024-05-08 12:57:47,692 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.157717 Performance: 63.507 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:58:02,906 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 88.409 -24293 9689.7 -33983 -33983 -0.00036193 -0.00053336 -0.00028573 5.7541e+05 2024-05-08 12:58:17,310 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.153517 Performance: 63.504 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:58:26,566 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 89.695 -23967 9830.7 -33798 -33798 -0.00049527 -0.00068575 -5.7146e-05 5.7567e+05 2024-05-08 12:58:41,431 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.153333 Performance: 63.507 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:58:52,498 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 90.48 -23926 9916.8 -33843 -33843 -0.00049527 -5.7146e-05 -0.00032383 5.7589e+05 2024-05-08 12:59:13,150 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.155064 Performance: 63.503 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:59:19,061 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 89.978 -23890 9861.7 -33752 -33752 -0.00019049 -0.00064766 -0.00039288 5.7615e+05 2024-05-08 12:59:34,222 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.162077 Performance: 63.509 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 12:59:47,115 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 89.868 -23863 9849.7 -33712 -33712 -0.00022858 -0.00075242 -0.00060956 5.7638e+05 2024-05-08 13:00:02,682 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.156464 Performance: 63.508 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:00:20,700 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 89.432 -24097 9801.8 -33899 -33899 -9.5243e-05 -0.00051431 -0.00046669 5.7661e+05 2024-05-08 13:00:36,001 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.164207 Performance: 63.502 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:00:47,973 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 90.387 -23682 9906.5 -33589 -33589 -0.00049527 -0.00046669 -0.00049527 5.769e+05 2024-05-08 13:01:03,535 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.165096 Performance: 63.502 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:01:22,797 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 89.687 -23798 9829.8 -33628 -33628 -0.00068575 -0.00055241 -7.6195e-05 5.7713e+05 2024-05-08 13:01:43,560 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.165092 Performance: 63.490 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:01:52,557 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 88.94 -24096 9748 -33844 -33844 -0.00072385 -0.00062861 -0.00089053 5.7733e+05 2024-05-08 13:02:07,060 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.131543 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:02:18,509 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 88.459 -23932 9695.2 -33627 -33627 -0.00083814 -0.00054289 -0.00017144 5.7757e+05 2024-05-08 13:02:34,287 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.129949 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:02:52,499 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 91.176 -23634 9993 -33627 -33627 -0.00042383 -0.00053336 -0.00015239 5.7786e+05 2024-05-08 13:03:07,368 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.168630 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:03:27,522 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 90.426 -23971 9910.8 -33882 -33882 -0.00030478 -0.00031907 -0.00049527 5.7801e+05 2024-05-08 13:03:42,547 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.129458 Performance: 63.480 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:03:53,080 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 91.001 -24026 9973.8 -34000 -34000 -0.00047622 -0.00041907 -0.00030478 5.7818e+05 2024-05-08 13:04:09,265 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.158470 Performance: 63.481 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:04:17,744 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 90.868 -23733 9959.3 -33692 -33692 -0.00022858 -0.00041907 -0.00081909 5.7844e+05 2024-05-08 13:04:33,693 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.152013 Performance: 63.483 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:04:44,072 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 90.517 -23863 9920.8 -33784 -33784 -0.00038097 -3.8097e-05 -0.00012382 5.7866e+05 2024-05-08 13:04:58,873 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.150101 Performance: 63.485 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:05:11,206 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 89.962 -23952 9859.9 -33812 -33812 -0.00019049 -0.00045717 -0.00083814 5.7892e+05 2024-05-08 13:05:26,776 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.155621 Performance: 63.484 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:05:34,693 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 89.5 -24138 9809.3 -33947 -33947 -0.00062861 -0.00041907 -0.00026668 5.7914e+05 2024-05-08 13:05:50,089 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.157851 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:06:04,250 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 91.457 -23991 10024 -34015 -34015 -0.00041907 -0.00081909 -0.00011429 5.7934e+05 2024-05-08 13:06:19,787 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.153187 Performance: 63.486 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:06:30,353 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 89.577 -24011 9817.7 -33828 -33828 -0.00068575 -0.00040002 -0.00036193 5.7958e+05 2024-05-08 13:06:46,702 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.167252 Performance: 63.486 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:06:56,271 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 90.494 -23821 9918.2 -33739 -33739 7.1433e-05 -0.00054289 -0.00057146 5.7981e+05 2024-05-08 13:07:12,183 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.158723 Performance: 63.488 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:07:20,653 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 90.359 -23999 9903.4 -33902 -33902 -0.00048574 -0.00059051 -0.00064766 5.8004e+05 2024-05-08 13:07:36,080 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.160333 Performance: 63.491 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:07:45,415 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 90.735 -23931 9944.7 -33876 -33876 -0.00022858 -0.00083814 -0.00020954 5.8025e+05 2024-05-08 13:08:01,793 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.149982 Performance: 63.492 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:08:13,024 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 90.347 -24090 9902.1 -33992 -33992 -0.00034288 -0.00041907 -0.00072385 5.8043e+05 2024-05-08 13:08:28,475 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.153391 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:08:46,709 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 89.793 -23990 9841.4 -33831 -33831 -3.8097e-05 -0.00036193 -0.00055241 5.8069e+05 2024-05-08 13:09:01,948 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.150869 Performance: 63.487 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:09:10,101 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 90.502 -23803 9919.1 -33722 -33722 -0.00022858 -0.00020954 -0.00022858 5.8091e+05 2024-05-08 13:09:25,407 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.149393 Performance: 63.490 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:09:35,148 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 89.884 -23897 9851.4 -33748 -33748 -0.00047622 -0.00083814 -0.00024763 5.8115e+05 2024-05-08 13:09:50,325 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.155399 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:10:00,715 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 88.473 -24021 9696.8 -33718 -33718 -0.00041907 -0.0006667 -0.00048098 5.8135e+05 2024-05-08 13:10:16,526 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.152803 Performance: 63.493 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:10:20,072 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 89.812 -23877 9843.5 -33720 -33720 -0.00068575 -0.00043812 -0.00041907 5.8156e+05 2024-05-08 13:10:37,597 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.156037 Performance: 63.499 ns/day 0.378 hours/ns 3.675 steps/s 2024-05-08 13:11:00,003 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 89.239 -23935 9780.7 -33716 -33716 -0.00020954 -0.0007048 -0.00013334 5.8184e+05 2024-05-08 13:11:15,525 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.147180 Performance: 63.489 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:11:24,992 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 90.001 -23741 9864.2 -33605 -33605 -0.00023811 -0.00071433 -0.00062861 5.8207e+05 2024-05-08 13:11:40,835 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.159253 Performance: 63.491 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:11:51,572 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 89.784 -23704 9840.5 -33545 -33545 -0.00044764 -0.00053336 -0.00051431 5.8229e+05 2024-05-08 13:12:06,550 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.166624 Performance: 63.492 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:12:30,812 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 88.959 -23840 9750 -33590 -33590 -0.00038097 -0.00084767 -0.00053336 5.8253e+05 2024-05-08 13:12:46,220 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.161483 Performance: 63.481 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:12:57,352 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 90.081 -24001 9873 -33874 -33874 0.00022858 -0.00076195 -0.00015239 5.8273e+05 2024-05-08 13:13:12,315 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.144654 Performance: 63.482 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:13:27,668 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 90.563 -23670 9925.8 -33595 -33595 -0.00034288 -0.00052384 -0.00034288 5.8303e+05 2024-05-08 13:13:42,337 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.152933 Performance: 63.479 ns/day 0.378 hours/ns 3.674 steps/s 2024-05-08 13:14:10,045 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 90.298 -23811 9896.8 -33708 -33708 -0.00045717 -0.00051431 -0.00041907 5.8329e+05 2024-05-08 13:14:25,223 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.159250 Performance: 63.465 ns/day 0.378 hours/ns 3.673 steps/s 2024-05-08 13:14:53,001 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 89.352 -23953 9793.1 -33746 -33746 -0.00034288 -0.00037145 -0.00045717 5.8347e+05 2024-05-08 13:15:08,889 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.153355 Performance: 63.449 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:15:19,961 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 89.332 -23934 9790.9 -33725 -33725 -1.9049e-05 -0.00045717 -0.000781 5.8371e+05 2024-05-08 13:15:35,130 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.149284 Performance: 63.450 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:15:46,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 90.532 -23621 9922.5 -33543 -33543 -0.00034288 -0.00040002 -0.00058099 5.8396e+05 2024-05-08 13:16:02,421 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.151264 Performance: 63.450 ns/day 0.378 hours/ns 3.672 steps/s 2024-05-08 13:16:29,528 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 89.82 -23881 9844.4 -33725 -33725 -0.00057146 -0.0007048 -9.5243e-05 5.8418e+05 2024-05-08 13:16:44,690 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.154724 Performance: 63.436 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:16:56,491 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 89.261 -23804 9783.1 -33588 -33588 -0.00050479 -0.00023811 -0.00049527 5.8438e+05 2024-05-08 13:17:12,145 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.153245 Performance: 63.436 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:17:28,082 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 90.556 -23782 9925 -33707 -33707 -0.00037145 -7.6195e-05 -0.00015239 5.846e+05 2024-05-08 13:17:43,424 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.132700 Performance: 63.432 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:17:51,288 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 90.244 -23818 9890.8 -33708 -33708 -9.5243e-05 -0.00083814 -0.00028573 5.8477e+05 2024-05-08 13:18:07,378 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.150462 Performance: 63.435 ns/day 0.378 hours/ns 3.671 steps/s 2024-05-08 13:18:35,691 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 89.74 -23946 9835.6 -33782 -33782 -0.00056194 -0.00045717 -0.00057146 5.8504e+05 2024-05-08 13:18:51,142 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.141899 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:19:05,238 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 89.708 -24035 9832.1 -33867 -33867 -0.00045717 -0.00047622 -0.00033811 5.8529e+05 2024-05-08 13:19:20,087 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.151450 Performance: 63.419 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:19:30,951 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 88.918 -24074 9745.5 -33819 -33819 -0.00019049 -0.00045717 -0.00011429 5.855e+05 2024-05-08 13:19:45,018 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.152824 Performance: 63.421 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:19:58,363 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 89.932 -23894 9856.6 -33750 -33750 -0.00017144 -0.00011429 -0.00057146 5.8574e+05 2024-05-08 13:20:13,470 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.165568 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:20:25,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 90.343 -23818 9901.7 -33720 -33720 -0.00040002 -0.00048574 -0.00080005 5.8598e+05 2024-05-08 13:20:40,457 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.159459 Performance: 63.420 ns/day 0.378 hours/ns 3.670 steps/s 2024-05-08 13:21:09,162 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 90.077 -24013 9872.6 -33886 -33886 -0.00036193 -0.00087624 -0.00057146 5.8618e+05 2024-05-08 13:21:24,348 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.152792 Performance: 63.404 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:21:35,487 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 90.978 -23902 9971.4 -33874 -33874 -0.00022858 -0.00030478 -0.00060956 5.8641e+05 2024-05-08 13:21:51,234 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.152528 Performance: 63.405 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:22:03,996 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 89.632 -23892 9823.8 -33716 -33716 -0.00022858 -0.00057146 -0.00043336 5.8672e+05 2024-05-08 13:22:21,109 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.155733 Performance: 63.402 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:22:34,043 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 91.728 -23713 10054 -33767 -33767 -0.00028573 -0.00076195 -0.00055241 5.8691e+05 2024-05-08 13:22:49,205 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.168537 Performance: 63.402 ns/day 0.379 hours/ns 3.669 steps/s 2024-05-08 13:24:00,739 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 90.477 -23905 9916.4 -33822 -33822 -0.00067623 -0.00072385 -0.00034288 5.8712e+05 2024-05-08 13:24:16,535 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.153335 Performance: 63.346 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 13:24:36,565 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 89.889 -23784 9852 -33636 -33636 -0.00057146 -0.00057146 7.6195e-05 5.8735e+05 2024-05-08 13:24:52,142 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.159087 Performance: 63.339 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:25:00,361 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 89.454 -23955 9804.3 -33759 -33759 -0.00034288 -0.00030478 -0.00022858 5.8758e+05 2024-05-08 13:25:15,862 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.184437 Performance: 63.342 ns/day 0.379 hours/ns 3.666 steps/s 2024-05-08 13:25:32,863 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 90.612 -23830 9931.2 -33762 -33762 -0.00019049 -0.00051431 -0.00024763 5.8779e+05 2024-05-08 13:25:48,832 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.165011 Performance: 63.337 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:26:14,904 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 89.306 -23893 9788.1 -33681 -33681 -0.00057146 -9.5243e-05 -0.00017144 5.8805e+05 2024-05-08 13:26:30,041 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.158751 Performance: 63.324 ns/day 0.379 hours/ns 3.665 steps/s 2024-05-08 13:26:45,958 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 89.244 -23872 9781.2 -33654 -33654 -0.00026668 -0.00080005 -0.00011429 5.8827e+05 2024-05-08 13:27:01,223 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.164355 Performance: 63.320 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:27:12,082 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 89.021 -24008 9756.8 -33764 -33764 -0.00030478 -0.00062861 -0.00019049 5.885e+05 2024-05-08 13:27:27,402 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.154355 Performance: 63.321 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:27:50,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 89.785 -23959 9840.5 -33799 -33799 -0.00053336 -0.0003524 -0.00075242 5.8873e+05 2024-05-08 13:28:05,792 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.188522 Performance: 63.311 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:28:23,407 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 90.642 -23704 9934.5 -33638 -33638 -0.00059051 -0.00020954 -0.00022858 5.8896e+05 2024-05-08 13:28:38,794 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.139425 Performance: 63.306 ns/day 0.379 hours/ns 3.664 steps/s 2024-05-08 13:29:03,843 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 89.337 -24005 9791.4 -33796 -33796 -0.00053336 -0.00056194 -0.00080957 5.8915e+05 2024-05-08 13:29:18,937 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.159966 Performance: 63.294 ns/day 0.379 hours/ns 3.663 steps/s 2024-05-08 13:30:05,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 89.003 -24124 9754.8 -33879 -33879 -0.00038097 -0.00053336 -0.00026668 5.8936e+05 2024-05-08 13:30:21,259 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.157512 Performance: 63.262 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:30:39,330 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 91.328 -23446 10010 -33456 -33456 -0.00053336 -0.00053336 -0.00050479 5.8964e+05 2024-05-08 13:30:55,366 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.151370 Performance: 63.256 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:31:03,528 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 90.955 -23869 9968.7 -33838 -33838 -0.00076195 -0.00052384 -0.00060956 5.8985e+05 2024-05-08 13:31:19,554 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.147612 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:31:30,895 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 89.265 -23952 9783.5 -33736 -33736 -0.00045717 -0.00055717 -0.00025716 5.9009e+05 2024-05-08 13:31:46,309 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.148333 Performance: 63.259 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:31:56,876 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 89.912 -23913 9854.5 -33768 -33768 -0.00041907 -0.00049527 -0.00072385 5.9034e+05 2024-05-08 13:32:11,839 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.151827 Performance: 63.261 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:32:26,889 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 90.351 -23880 9902.6 -33783 -33783 -0.00044764 -0.00079528 -0.00064766 5.9054e+05 2024-05-08 13:32:42,675 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.148552 Performance: 63.258 ns/day 0.379 hours/ns 3.661 steps/s 2024-05-08 13:33:24,957 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 91.232 -23852 9999.1 -33852 -33852 -0.00053336 -0.00038097 -0.000781 5.9077e+05 2024-05-08 13:33:40,740 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.140529 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:33:57,655 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 91.514 -23832 10030 -33862 -33862 -0.00030478 -0.000781 -0.00058099 5.91e+05 2024-05-08 13:34:12,974 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.159203 Performance: 63.225 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:34:21,610 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 89.925 -23881 9855.9 -33737 -33737 -0.00027621 -0.00041907 -0.00079052 5.912e+05 2024-05-08 13:34:36,797 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.160653 Performance: 63.228 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:34:45,815 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 90.136 -23808 9879 -33687 -33687 -0.00040002 -0.000781 -0.00048574 5.915e+05 2024-05-08 13:35:01,483 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.166859 Performance: 63.231 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:35:13,764 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 89.606 -23921 9821 -33742 -33742 -0.00023811 -0.00034288 -0.00041907 5.917e+05 2024-05-08 13:35:29,496 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.164052 Performance: 63.230 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:35:43,686 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 89.887 -23851 9851.7 -33702 -33702 -0.00041907 -0.00047622 -0.00060956 5.9191e+05 2024-05-08 13:36:00,832 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.154200 Performance: 63.226 ns/day 0.380 hours/ns 3.659 steps/s 2024-05-08 13:36:23,352 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 90.081 -23675 9873 -33548 -33548 -0.00068575 -0.00015239 -0.0004286 5.9221e+05 2024-05-08 13:36:40,394 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.147163 Performance: 63.215 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:36:58,185 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 90.238 -23857 9890.2 -33747 -33747 -0.00032383 -0.00064766 -0.00057146 5.9242e+05 2024-05-08 13:37:17,534 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.167845 Performance: 63.206 ns/day 0.380 hours/ns 3.658 steps/s 2024-05-08 13:37:56,544 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 90.062 -23834 9870.9 -33704 -33704 -9.5243e-05 -0.00043812 -0.0007429 5.9267e+05 2024-05-08 13:38:11,687 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.172512 Performance: 63.182 ns/day 0.380 hours/ns 3.656 steps/s 2024-05-08 13:38:19,156 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 89.188 -23962 9775.1 -33737 -33737 -0.00052384 -0.00033335 -0.00030478 5.9288e+05 2024-05-08 13:38:34,176 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.170396 Performance: 63.187 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:38:42,416 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 88.419 -23873 9690.8 -33563 -33563 -0.0003524 -0.00045717 -0.00067623 5.9315e+05 2024-05-08 13:38:57,374 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.171367 Performance: 63.190 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:39:06,929 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 90.18 -23808 9883.9 -33692 -33692 -0.00053336 -0.00034288 -0.00083814 5.934e+05 2024-05-08 13:39:19,706 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.128042 Performance: 63.195 ns/day 0.380 hours/ns 3.657 steps/s 2024-05-08 13:40:28,546 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 89.645 -24031 9825.2 -33857 -33857 -0.00079052 -0.00041907 -0.0003524 5.9364e+05 2024-05-08 13:40:48,382 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.159268 Performance: 63.139 ns/day 0.380 hours/ns 3.654 steps/s 2024-05-08 13:41:39,506 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 88.79 -24237 9731.5 -33968 -33968 -0.00066194 -0.0007429 -0.00026668 5.9385e+05 2024-05-08 13:41:54,690 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.174201 Performance: 63.104 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:42:06,898 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 89.686 -23908 9829.7 -33738 -33738 -0.00051431 -0.0007429 -0.00072385 5.9413e+05 2024-05-08 13:42:21,761 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.159889 Performance: 63.104 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:42:33,733 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 89.805 -24078 9842.7 -33921 -33921 -0.00041907 -0.00034288 -0.00057146 5.9431e+05 2024-05-08 13:42:48,638 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.154324 Performance: 63.105 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:43:04,839 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 89.224 -24146 9779.1 -33925 -33925 -0.00043812 -0.00051431 -9.5243e-05 5.9455e+05 2024-05-08 13:43:19,797 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.155649 Performance: 63.101 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:43:39,611 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 91.741 -23831 10055 -33886 -33886 -0.0004286 -0.00080005 -0.00055241 5.9479e+05 2024-05-08 13:43:55,184 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.156354 Performance: 63.094 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:44:02,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 90.163 -24019 9882 -33901 -33901 -0.00049527 -0.0006667 -0.00041907 5.9504e+05 2024-05-08 13:44:17,641 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.158527 Performance: 63.099 ns/day 0.380 hours/ns 3.652 steps/s 2024-05-08 13:44:42,966 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 90.995 -23812 9973.1 -33786 -33786 -0.00060956 -0.00060956 -0.00050479 5.9529e+05 2024-05-08 13:44:57,589 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.159517 Performance: 63.087 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:45:09,540 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 90.636 -23851 9933.9 -33785 -33785 0 -0.00054289 -0.00030478 5.9553e+05 2024-05-08 13:45:24,734 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.170285 Performance: 63.088 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:45:47,744 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 89.162 -23916 9772.3 -33688 -33688 -0.00041907 -0.00051431 -0.00071909 5.9576e+05 2024-05-08 13:46:04,034 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.150138 Performance: 63.077 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 13:46:10,000 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 90.134 -23755 9878.8 -33633 -33633 -0.00054289 -0.00051431 -0.00019049 5.9603e+05 2024-05-08 13:46:25,631 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.150212 Performance: 63.082 ns/day 0.380 hours/ns 3.651 steps/s 2024-05-08 13:46:44,795 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 88.889 -24006 9742.3 -33748 -33748 -0.00032383 -0.00064766 -0.00057146 5.9628e+05 2024-05-08 13:47:00,420 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.158821 Performance: 63.075 ns/day 0.380 hours/ns 3.650 steps/s 2024-05-08 13:47:14,628 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 91.385 -23712 10016 -33728 -33728 -0.00068575 -0.00050479 -0.00032383 5.9652e+05 2024-05-08 13:47:32,336 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.154582 Performance: 63.071 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 13:47:45,616 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 89.641 -23952 9824.7 -33777 -33777 -0.0007048 -0.00068575 4.7622e-06 5.9674e+05 2024-05-08 13:48:00,603 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.156545 Performance: 63.071 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 13:48:09,069 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 90.528 -23587 9922 -33509 -33509 -0.00028573 -0.00047146 -0.00053336 5.9705e+05 2024-05-08 13:48:24,198 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.153612 Performance: 63.074 ns/day 0.381 hours/ns 3.650 steps/s 2024-05-08 13:49:09,792 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 91.627 -23593 10042 -33635 -33635 -0.00011429 -0.00047622 -0.00076195 5.9728e+05 2024-05-08 13:49:42,937 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.156147 Performance: 63.028 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:49:53,513 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 89.666 -24085 9827.5 -33913 -33913 -0.00030478 -0.00055241 -0.00059051 5.9747e+05 2024-05-08 13:50:09,148 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.160006 Performance: 63.029 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:50:29,030 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 89.408 -23954 9799.2 -33753 -33753 -0.00038097 -0.00082862 -0.00019049 5.9774e+05 2024-05-08 13:50:44,582 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.152501 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:50:57,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 89.214 -23862 9778 -33640 -33640 -0.00055241 -0.00045717 -0.00024763 5.9799e+05 2024-05-08 13:51:12,965 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.151969 Performance: 63.021 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:51:22,990 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 91.44 -23375 10022 -33397 -33397 -0.00043812 -0.00097148 -0.00017144 5.9823e+05 2024-05-08 13:51:38,220 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.159865 Performance: 63.023 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:51:48,919 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 90.831 -23716 9955.1 -33671 -33671 -0.00053336 -0.00051431 -0.000781 5.9843e+05 2024-05-08 13:52:03,864 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.147934 Performance: 63.025 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:52:23,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 88.802 -23834 9732.8 -33566 -33566 -0.00024763 -0.00057146 -0.00047622 5.9869e+05 2024-05-08 13:52:38,868 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.151292 Performance: 63.018 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:52:46,101 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 89.981 -23906 9862 -33768 -33768 -0.00041907 -0.00028573 -0.00076195 5.9895e+05 2024-05-08 13:53:01,712 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.163003 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:53:08,633 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 90.886 -23701 9961.2 -33663 -33663 -0.00038097 -0.00028573 -0.00027621 5.9919e+05 2024-05-08 13:53:24,076 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.153155 Performance: 63.026 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:53:33,784 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 89.556 -23684 9815.4 -33500 -33500 -0.0003143 -0.00053336 -0.000781 5.9944e+05 2024-05-08 13:53:48,945 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.174558 Performance: 63.029 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:53:55,039 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 90.067 -23817 9871.4 -33688 -33688 -4.7622e-05 -0.00051431 -0.00057146 5.9964e+05 2024-05-08 13:54:10,076 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.168154 Performance: 63.034 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:54:22,911 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 90.177 -24046 9883.5 -33930 -33930 -0.00011429 -0.00053336 -0.00064766 5.9985e+05 2024-05-08 13:54:38,817 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.155986 Performance: 63.033 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:54:47,153 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 90.745 -23688 9945.8 -33634 -33634 -0.00041907 -0.00076195 -0.000781 6.0014e+05 2024-05-08 13:55:03,065 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.148283 Performance: 63.036 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:55:12,198 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 89.199 -24066 9776.4 -33842 -33842 -0.00058099 -0.00030478 -0.0003143 6.0034e+05 2024-05-08 13:55:28,414 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.148940 Performance: 63.038 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:55:43,392 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 90.461 -23931 9914.6 -33846 -33846 -0.00043812 -0.00051431 -0.00025716 6.0055e+05 2024-05-08 13:55:59,484 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.165124 Performance: 63.034 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:56:10,226 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 90.25 -24107 9891.5 -33998 -33998 -0.00024763 -0.00086672 -0.00091434 6.0081e+05 2024-05-08 13:56:25,835 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.192880 Performance: 63.035 ns/day 0.381 hours/ns 3.648 steps/s 2024-05-08 13:56:55,583 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 89.724 -23970 9833.9 -33804 -33804 -0.00043812 -0.00057146 -0.00083814 6.0114e+05 2024-05-08 13:57:11,036 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.167345 Performance: 63.020 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:57:19,118 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 89.965 -23856 9860.3 -33716 -33716 -0.0004905 -0.00038097 -0.00071433 6.0137e+05 2024-05-08 13:57:35,839 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.201798 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:57:45,005 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 90.409 -23707 9908.9 -33616 -33616 -0.00050479 -0.00026668 -0.00015239 6.0162e+05 2024-05-08 13:58:02,465 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.160317 Performance: 63.023 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:58:15,267 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 88.868 -23934 9740 -33674 -33674 -0.00022858 -0.00055241 -0.00015239 6.0185e+05 2024-05-08 13:58:30,791 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.148776 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:58:42,737 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 90.937 -23714 9966.8 -33681 -33681 -0.00076195 -0.00066194 -0.00055241 6.021e+05 2024-05-08 13:58:58,422 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.157189 Performance: 63.022 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:59:08,962 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 90.348 -23761 9902.2 -33663 -33663 -0.00055241 -0.00049527 -0.00041431 6.0235e+05 2024-05-08 13:59:24,782 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.157471 Performance: 63.023 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 13:59:41,063 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 89.349 -23921 9792.7 -33714 -33714 -0.00041907 -0.00045717 -0.00040002 6.0256e+05 2024-05-08 13:59:56,645 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.149036 Performance: 63.019 ns/day 0.381 hours/ns 3.647 steps/s 2024-05-08 14:00:22,129 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 88.342 -24084 9682.4 -33766 -33766 -0.00072385 -0.0007429 -0.00025716 6.0279e+05 2024-05-08 14:00:37,709 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.159262 Performance: 63.007 ns/day 0.381 hours/ns 3.646 steps/s 2024-05-08 14:01:18,825 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 90.607 -23673 9930.7 -33604 -33604 -0.00043812 -0.00053336 -0.00027621 6.0304e+05 2024-05-08 14:01:34,689 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.149946 Performance: 62.980 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 14:01:44,203 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 89.467 -24010 9805.7 -33815 -33815 -0.00055241 -0.00044764 -0.00034288 6.0323e+05 2024-05-08 14:02:00,553 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.161339 Performance: 62.982 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 14:02:09,968 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 89.392 -24134 9797.5 -33931 -33931 -0.00049527 -0.00060956 -0.00072385 6.0348e+05 2024-05-08 14:02:25,907 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.164238 Performance: 62.984 ns/day 0.381 hours/ns 3.645 steps/s 2024-05-08 14:02:59,603 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 90.178 -23944 9883.7 -33828 -33828 -0.00062861 -0.00060956 -6.667e-05 6.037e+05 2024-05-08 14:03:15,020 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.157642 Performance: 62.964 ns/day 0.381 hours/ns 3.644 steps/s 2024-05-08 14:03:46,072 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 90.005 -23984 9864.7 -33848 -33848 -0.00030002 -0.00083814 -0.0007048 6.0393e+05 2024-05-08 14:04:01,741 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.164836 Performance: 62.947 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 14:04:19,922 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 90.392 -24049 9907.1 -33956 -33956 -0.00022858 -0.00045717 -0.0007048 6.0416e+05 2024-05-08 14:04:34,712 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.152992 Performance: 62.942 ns/day 0.381 hours/ns 3.643 steps/s 2024-05-08 14:04:59,179 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 89.894 -23969 9852.5 -33822 -33822 -0.00038097 -0.00072385 -0.00043812 6.0445e+05 2024-05-08 14:05:15,048 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.171128 Performance: 62.931 ns/day 0.381 hours/ns 3.642 steps/s 2024-05-08 14:05:43,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 89.127 -24002 9768.5 -33770 -33770 -0.00049527 -0.00072385 -0.0003905 6.0467e+05 2024-05-08 14:05:58,896 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.146467 Performance: 62.917 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 14:06:18,696 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 89.295 -24064 9786.8 -33851 -33851 -0.00043812 -0.00053336 -0.00044764 6.0492e+05 2024-05-08 14:06:33,504 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.147042 Performance: 62.910 ns/day 0.381 hours/ns 3.641 steps/s 2024-05-08 14:06:51,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 90.863 -23838 9958.7 -33796 -33796 -0.00045717 -0.00053336 -0.0007429 6.0514e+05 2024-05-08 14:07:38,483 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.156210 Performance: 62.877 ns/day 0.382 hours/ns 3.639 steps/s 2024-05-08 14:08:42,769 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 90.433 -23953 9911.6 -33865 -33865 -0.00024763 -0.00026668 -0.00083814 6.0534e+05 2024-05-08 14:09:00,191 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.163753 Performance: 62.830 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:09:06,706 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 89.482 -24208 9807.4 -34015 -34015 -0.00028573 -0.00071433 -0.00052384 6.0556e+05 2024-05-08 14:09:21,813 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.167765 Performance: 62.835 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:09:36,092 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 90.043 -23966 9868.8 -33834 -33834 -0.00032383 -0.00045717 -0.00053336 6.0585e+05 2024-05-08 14:09:51,494 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.156888 Performance: 62.833 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:10:17,843 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 89.597 -23981 9819.9 -33801 -33801 -0.00054289 -0.00034288 -0.00038097 6.061e+05 2024-05-08 14:10:33,552 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.153511 Performance: 62.820 ns/day 0.382 hours/ns 3.635 steps/s 2024-05-08 14:10:43,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 90.904 -23783 9963.2 -33746 -33746 -0.00041907 -0.00048574 -0.00060956 6.0634e+05 2024-05-08 14:10:59,112 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.161918 Performance: 62.822 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:11:08,129 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 90.53 -23859 9922.2 -33781 -33781 -0.00072385 -0.00049527 -0.00057146 6.0653e+05 2024-05-08 14:11:24,597 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.146449 Performance: 62.824 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:11:31,378 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 89.324 -23797 9790 -33587 -33587 -0.00038097 -0.00080005 -0.00051431 6.0681e+05 2024-05-08 14:11:51,004 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.153042 Performance: 62.824 ns/day 0.382 hours/ns 3.636 steps/s 2024-05-08 14:12:26,748 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 91.162 -23825 9991.4 -33816 -33816 -0.00036193 -0.00013334 -0.00034288 6.0705e+05 2024-05-08 14:12:44,000 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.147860 Performance: 62.802 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:13:00,017 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 87.514 -24257 9591.7 -33848 -33848 -0.00051431 -0.00049527 -0.00050479 6.0724e+05 2024-05-08 14:13:24,597 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.155845 Performance: 62.791 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:13:35,772 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 89.934 -23781 9856.8 -33638 -33638 -0.00034288 -0.00038097 -0.00043812 6.0753e+05 2024-05-08 14:13:51,093 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.147200 Performance: 62.792 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:14:05,727 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 89.472 -24155 9806.2 -33961 -33961 -0.00016191 -0.0006667 -0.00053336 6.0777e+05 2024-05-08 14:14:21,289 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.161096 Performance: 62.789 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:14:30,858 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 90.553 -23961 9924.7 -33885 -33885 -0.00015239 -0.00019049 -0.0003524 6.08e+05 2024-05-08 14:14:44,789 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.152622 Performance: 62.793 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:14:53,375 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 89.809 -23902 9843.2 -33746 -33746 -0.00057146 -0.00083814 -0.00053336 6.0822e+05 2024-05-08 14:15:08,392 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.174970 Performance: 62.796 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:15:20,776 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 89.933 -23854 9856.7 -33711 -33711 -0.00051431 -0.00072385 -0.00076195 6.0849e+05 2024-05-08 14:15:37,872 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.157935 Performance: 62.794 ns/day 0.382 hours/ns 3.634 steps/s 2024-05-08 14:16:11,530 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 89.675 -23863 9828.4 -33691 -33691 -0.00040955 -0.0007429 -0.0003905 6.0868e+05 2024-05-08 14:16:26,928 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.149557 Performance: 62.776 ns/day 0.382 hours/ns 3.633 steps/s 2024-05-08 14:17:27,494 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 88.693 -23957 9720.9 -33678 -33678 -0.00022858 -0.00030478 -0.00068575 6.0889e+05 2024-05-08 14:17:43,866 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.158000 Performance: 62.733 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:17:57,839 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 92.384 -23553 10125 -33679 -33679 -0.00041907 -0.00051431 -0.00026668 6.0915e+05 2024-05-08 14:18:12,736 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.153995 Performance: 62.731 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:18:28,600 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 89.689 -24106 9830.1 -33936 -33936 -0.00032383 -0.00076195 -0.00030478 6.0935e+05 2024-05-08 14:18:44,312 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.159080 Performance: 62.728 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:18:53,955 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 89.43 -24084 9801.7 -33886 -33886 -0.0003905 -0.00057146 -0.00076195 6.0959e+05 2024-05-08 14:19:09,698 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.164143 Performance: 62.730 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:19:27,100 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 91.073 -23824 9981.7 -33805 -33805 -0.00057146 -0.00026668 -0.00045717 6.0985e+05 2024-05-08 14:19:42,454 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.154622 Performance: 62.725 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:19:48,886 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 90.314 -24006 9898.5 -33904 -33904 -0.00053336 -0.0006667 -0.00030478 6.1009e+05 2024-05-08 14:20:04,704 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.150914 Performance: 62.730 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:20:16,650 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 89.404 -23707 9798.8 -33506 -33506 -0.00076195 -0.00067623 -0.00024763 6.1036e+05 2024-05-08 14:20:32,268 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.161995 Performance: 62.730 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:20:52,224 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 89.823 -23801 9844.7 -33646 -33646 -0.00032383 -0.00068575 -0.00076195 6.1063e+05 2024-05-08 14:21:08,313 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.152693 Performance: 62.723 ns/day 0.383 hours/ns 3.630 steps/s 2024-05-08 14:21:35,515 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 91.095 -23828 9984.1 -33812 -33812 -0.00014287 -0.00053336 -0.00015715 6.1088e+05 2024-05-08 14:21:52,554 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.162084 Performance: 62.708 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 14:22:02,907 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 89.63 -23955 9823.6 -33779 -33779 -0.00045717 -0.00028573 -0.00083814 6.1111e+05 2024-05-08 14:22:18,710 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.145256 Performance: 62.709 ns/day 0.383 hours/ns 3.629 steps/s 2024-05-08 14:22:50,844 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 89.369 -23785 9795 -33580 -33580 -0.00054289 -0.00073814 -0.00080005 6.1136e+05 2024-05-08 14:23:06,168 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.143055 Performance: 62.692 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 14:23:27,899 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 89.925 -23813 9855.9 -33669 -33669 -6.667e-05 -0.00045717 -0.00064766 6.1157e+05 2024-05-08 14:23:43,399 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.159904 Performance: 62.684 ns/day 0.383 hours/ns 3.628 steps/s 2024-05-08 14:24:04,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 89.587 -23987 9818.8 -33805 -33805 -0.00040002 -0.00043812 -4.286e-05 6.118e+05 2024-05-08 14:24:20,863 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.158263 Performance: 62.675 ns/day 0.383 hours/ns 3.627 steps/s 2024-05-08 14:25:08,013 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 90.694 -23805 9940.1 -33745 -33745 -0.00015239 -0.00070956 -0.00091434 6.1201e+05 2024-05-08 14:25:23,619 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.156984 Performance: 62.645 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 14:25:31,971 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 88.716 -23979 9723.4 -33703 -33703 -0.00053336 -0.00036193 -0.00060956 6.1222e+05 2024-05-08 14:25:47,403 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.161892 Performance: 62.648 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 14:26:09,850 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 89.937 -23949 9857.3 -33807 -33807 -0.000781 -0.00057146 -0.00050955 6.1249e+05 2024-05-08 14:26:26,232 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.170598 Performance: 62.638 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 14:26:36,286 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 89.465 -24066 9805.4 -33872 -33872 -0.00038097 -0.00072385 -0.00043812 6.1269e+05 2024-05-08 14:26:53,006 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.152844 Performance: 62.639 ns/day 0.383 hours/ns 3.625 steps/s 2024-05-08 14:27:53,821 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 90.541 -23807 9923.4 -33731 -33731 -0.00041907 -0.00045717 -0.0006667 6.1292e+05 2024-05-08 14:28:09,362 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.148461 Performance: 62.597 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:28:16,909 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 89.735 -24059 9835 -33894 -33894 -0.00041907 -0.0003524 -0.00077147 6.1317e+05 2024-05-08 14:28:33,021 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.158387 Performance: 62.600 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:28:42,232 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 91.004 -23667 9974.2 -33641 -33641 -0.00041907 -0.00057146 -0.00076195 6.1346e+05 2024-05-08 14:28:58,025 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.154288 Performance: 62.603 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:29:04,978 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 90.724 -23766 9943.4 -33709 -33709 -0.0003143 -0.00045717 -0.00049527 6.1365e+05 2024-05-08 14:29:20,662 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.162882 Performance: 62.607 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:29:30,616 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 89.683 -23780 9829.4 -33609 -33609 -0.0006667 -0.00045717 -0.00068575 6.1393e+05 2024-05-08 14:29:45,857 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.187776 Performance: 62.609 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:30:01,015 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 90.275 -23690 9894.2 -33585 -33585 -0.00013334 -0.00047622 -0.00017144 6.1415e+05 2024-05-08 14:30:16,468 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.165409 Performance: 62.606 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:30:35,783 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 89.123 -23781 9768 -33549 -33549 -0.00045717 -0.00041907 -0.0006667 6.144e+05 2024-05-08 14:30:51,483 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.154903 Performance: 62.600 ns/day 0.383 hours/ns 3.623 steps/s 2024-05-08 14:31:15,915 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 90.968 -23832 9970.2 -33802 -33802 -0.00015239 -0.00045717 -0.00057146 6.1464e+05 2024-05-08 14:31:31,872 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.158591 Performance: 62.589 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 14:32:09,127 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 90.08 -24064 9872.9 -33936 -33936 -0.00041907 -0.00040002 -9.5243e-05 6.1483e+05 2024-05-08 14:32:25,966 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.149428 Performance: 62.566 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:32:35,979 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 90.106 -23756 9875.7 -33631 -33631 -0.00032383 -0.000781 -0.00064766 6.1515e+05 2024-05-08 14:32:51,954 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.145376 Performance: 62.568 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:32:58,673 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 89.31 -23881 9788.5 -33669 -33669 -7.6195e-05 -0.0007048 -0.00049527 6.1535e+05 2024-05-08 14:33:14,334 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.145970 Performance: 62.572 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:33:22,474 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 89.923 -23869 9855.7 -33725 -33725 -0.0004286 -0.00049527 -0.00040002 6.1558e+05 2024-05-08 14:33:38,223 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.160643 Performance: 62.575 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:33:42,633 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 88.888 -23952 9742.2 -33694 -33694 -0.00051431 -0.00076195 -0.00036193 6.1579e+05 2024-05-08 14:34:02,163 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.160331 Performance: 62.578 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:34:13,391 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 90.232 -23852 9889.5 -33741 -33741 -0.00032383 -0.00058099 -0.00064766 6.1605e+05 2024-05-08 14:34:28,873 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.165530 Performance: 62.579 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:34:36,414 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 91.355 -23821 10013 -33834 -33834 -0.00034288 -0.00022858 -0.00047622 6.1627e+05 2024-05-08 14:34:51,716 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.158876 Performance: 62.583 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 14:34:57,491 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 91.492 -23457 10028 -33484 -33484 -0.00030478 -0.00047622 -0.00026668 6.1654e+05 2024-05-08 14:35:12,427 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.165968 Performance: 62.589 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 14:35:29,617 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 90.194 -23785 9885.4 -33670 -33670 -0.00056194 -0.00060956 -0.0007048 6.1669e+05 2024-05-08 14:35:44,445 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.146043 Performance: 62.585 ns/day 0.383 hours/ns 3.622 steps/s 2024-05-08 14:36:24,401 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 89.37 -23970 9795.1 -33765 -33765 -0.00044764 -0.00060956 -0.00065718 6.1693e+05 2024-05-08 14:36:40,323 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.410996 Performance: 62.561 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 14:36:50,977 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 89.578 -23882 9817.9 -33699 -33699 -0.00049527 -2.8573e-05 -0.00019049 6.1713e+05 2024-05-08 14:37:06,709 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.137731 Performance: 62.562 ns/day 0.384 hours/ns 3.621 steps/s 2024-05-08 14:37:24,483 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 90.623 -23619 9932.4 -33551 -33551 -0.00038097 -0.00063813 -0.00030478 6.1738e+05 2024-05-08 14:37:39,329 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.148941 Performance: 62.558 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 14:38:02,426 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 90.019 -23787 9866.2 -33653 -33653 -0.00045717 -0.00080005 -0.0006667 6.1758e+05 2024-05-08 14:38:18,069 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.163163 Performance: 62.549 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 14:38:24,516 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 90.683 -24072 9939 -34011 -34011 -0.00019049 -0.0003143 -0.00019049 6.1781e+05 2024-05-08 14:38:39,976 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.151739 Performance: 62.553 ns/day 0.384 hours/ns 3.620 steps/s 2024-05-08 14:39:12,596 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 91.329 -24012 10010 -34021 -34021 -0.00028573 -0.00085719 -0.00051431 6.1808e+05 2024-05-08 14:39:27,886 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.148858 Performance: 62.536 ns/day 0.384 hours/ns 3.619 steps/s 2024-05-08 14:40:04,413 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 90.164 -23733 9882 -33615 -33615 -0.00051908 -0.00055241 -0.00047622 6.1831e+05 2024-05-08 14:40:22,757 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.142604 Performance: 62.513 ns/day 0.384 hours/ns 3.618 steps/s 2024-05-08 14:40:42,788 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 90.843 -23645 9956.5 -33601 -33601 -0.00043812 -0.00045717 -0.00055241 6.1855e+05 2024-05-08 14:40:58,082 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.167289 Performance: 62.506 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 14:41:12,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 89.866 -23845 9849.4 -33695 -33695 -0.00047622 -0.0006667 -0.000781 6.1878e+05 2024-05-08 14:41:27,547 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.148671 Performance: 62.505 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 14:41:50,766 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 90.285 -23971 9895.4 -33867 -33867 -0.00055241 -0.00057146 -0.00072385 6.1899e+05 2024-05-08 14:42:06,928 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.152670 Performance: 62.495 ns/day 0.384 hours/ns 3.617 steps/s 2024-05-08 14:42:52,210 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 90.799 -23787 9951.7 -33738 -33738 -0.00043812 -0.00051431 -0.00023811 6.1921e+05 2024-05-08 14:43:07,332 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.156675 Performance: 62.467 ns/day 0.384 hours/ns 3.615 steps/s 2024-05-08 14:43:32,109 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 91.183 -23725 9993.8 -33718 -33718 -0.00034288 -0.00045717 -0.00017144 6.1945e+05 2024-05-08 14:43:48,014 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.140720 Performance: 62.456 ns/day 0.384 hours/ns 3.614 steps/s 2024-05-08 14:45:03,344 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 89.857 -23781 9848.4 -33630 -33630 -0.00030478 -0.00050479 -0.00068575 6.1967e+05 2024-05-08 14:45:22,225 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.152725 Performance: 62.400 ns/day 0.385 hours/ns 3.611 steps/s 2024-05-08 14:45:49,895 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 89.306 -23705 9788.1 -33493 -33493 -0.00022858 -0.00036193 -0.00034288 6.199e+05 2024-05-08 14:46:05,417 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.160028 Performance: 62.386 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:46:14,489 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 90.234 -23763 9889.8 -33653 -33653 -0.00053336 -0.00020954 -0.00068575 6.2013e+05 2024-05-08 14:46:30,178 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.150815 Performance: 62.389 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:46:43,160 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 89.793 -23810 9841.5 -33651 -33651 -0.00038097 -0.00072385 -0.00024763 6.2036e+05 2024-05-08 14:47:00,360 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.156260 Performance: 62.387 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:47:23,769 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 91.302 -23772 10007 -33779 -33779 -0.00024763 -0.0003143 -0.00079052 6.2057e+05 2024-05-08 14:47:39,843 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.153369 Performance: 62.377 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:47:53,808 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 90.357 -23804 9903.2 -33708 -33708 -0.00050479 -0.00058099 -0.00062861 6.2079e+05 2024-05-08 14:48:10,195 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.152488 Performance: 62.375 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:48:17,899 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 90.667 -23609 9937.2 -33546 -33546 -0.0003905 -0.00074766 -0.00068575 6.2108e+05 2024-05-08 14:48:32,619 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.147645 Performance: 62.379 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:48:46,263 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 90.766 -23744 9948.1 -33692 -33692 -0.00042383 -0.00070004 -0.00072385 6.2132e+05 2024-05-08 14:49:00,057 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.144783 Performance: 62.379 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:49:08,058 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 88.672 -24011 9718.5 -33730 -33730 -0.00037145 -0.00034288 -0.00060956 6.2156e+05 2024-05-08 14:49:22,635 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.131076 Performance: 62.384 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:49:31,366 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 89.257 -24109 9782.6 -33892 -33892 -0.00045717 -0.00044764 -0.00014287 6.2173e+05 2024-05-08 14:49:47,472 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.129678 Performance: 62.386 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:49:59,827 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 90.163 -23912 9882 -33794 -33794 -0.00026668 -0.0007048 -0.00062861 6.2199e+05 2024-05-08 14:50:14,494 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.139277 Performance: 62.387 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:50:47,308 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 91.196 -23748 9995.2 -33744 -33744 -0.00037383 -0.00022858 -0.00043812 6.2216e+05 2024-05-08 14:51:02,486 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.146818 Performance: 62.370 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 14:51:10,701 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 90.077 -23727 9872.5 -33599 -33599 -0.00017144 -0.00057146 -9.5243e-05 6.2245e+05 2024-05-08 14:51:26,422 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.154207 Performance: 62.373 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:51:33,641 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 89.892 -23785 9852.3 -33638 -33638 -0.00052384 -0.00015239 -0.00072385 6.2269e+05 2024-05-08 14:51:51,229 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.157589 Performance: 62.375 ns/day 0.385 hours/ns 3.610 steps/s 2024-05-08 14:52:19,432 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 90.416 -23782 9909.7 -33692 -33692 -0.00036193 -0.00058099 -0.00038097 6.2293e+05 2024-05-08 14:52:34,406 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.158043 Performance: 62.362 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 14:52:45,311 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 91.41 -23651 10019 -33669 -33669 -0.00038097 -0.00055241 -0.00065718 6.2318e+05 2024-05-08 14:53:00,583 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.162369 Performance: 62.363 ns/day 0.385 hours/ns 3.609 steps/s 2024-05-08 14:53:27,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 89.654 -23922 9826.2 -33749 -33749 -0.00051431 -0.00080005 -0.00060956 6.234e+05 2024-05-08 14:53:43,095 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.162455 Performance: 62.351 ns/day 0.385 hours/ns 3.608 steps/s 2024-05-08 14:54:27,479 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 89.8 -23904 9842.1 -33747 -33747 -0.00049527 -0.00060956 -0.00045717 6.2365e+05 2024-05-08 14:54:44,050 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.145555 Performance: 62.323 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 14:54:59,624 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 88.927 -24003 9746.5 -33750 -33750 -0.00060956 -0.00020954 -0.0007048 6.2385e+05 2024-05-08 14:55:13,694 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.137404 Performance: 62.321 ns/day 0.385 hours/ns 3.607 steps/s 2024-05-08 14:55:44,532 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 91.3 -23947 10007 -33953 -33953 -0.00038097 -0.00068575 -0.0006667 6.241e+05 2024-05-08 14:56:00,550 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.135801 Performance: 62.305 ns/day 0.385 hours/ns 3.606 steps/s 2024-05-08 14:56:29,526 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 89.427 -24103 9801.4 -33904 -33904 -0.00029525 -0.00036193 -0.00095243 6.2434e+05 2024-05-08 14:56:44,502 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.153841 Performance: 62.292 ns/day 0.385 hours/ns 3.605 steps/s 2024-05-08 14:57:04,046 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 89.23 -23929 9779.7 -33709 -33709 -0.00032383 -0.00051431 -0.0004905 6.2457e+05 2024-05-08 14:57:19,604 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.139453 Performance: 62.286 ns/day 0.385 hours/ns 3.604 steps/s 2024-05-08 14:57:54,918 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 89.725 -23874 9833.9 -33708 -33708 -0.00046669 3.8097e-05 -0.00034288 6.2479e+05 2024-05-08 14:58:10,488 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.148883 Performance: 62.266 ns/day 0.385 hours/ns 3.603 steps/s 2024-05-08 14:59:04,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 91.091 -23662 9983.7 -33646 -33646 -0.00045717 -0.00049527 -0.00063813 6.2507e+05 2024-05-08 14:59:20,125 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.165035 Performance: 62.231 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 14:59:50,035 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 89.436 -23919 9802.3 -33721 -33721 -0.00053336 -0.00053336 -0.00050479 6.2527e+05 2024-05-08 15:00:05,162 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.160576 Performance: 62.217 ns/day 0.386 hours/ns 3.601 steps/s 2024-05-08 15:00:26,814 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 90.114 -23813 9876.6 -33690 -33690 -0.00072385 2.8573e-05 -0.00036193 6.2551e+05 2024-05-08 15:00:42,667 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.154300 Performance: 62.209 ns/day 0.386 hours/ns 3.600 steps/s 2024-05-08 15:01:20,409 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 89.128 -24023 9768.5 -33791 -33791 -0.00049527 -0.00055241 -0.00053336 6.2572e+05 2024-05-08 15:01:35,769 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.167038 Performance: 62.188 ns/day 0.386 hours/ns 3.599 steps/s 2024-05-08 15:02:09,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 90.725 -23708 9943.5 -33651 -33651 -0.00019049 -0.00072385 -0.00060956 6.2596e+05 2024-05-08 15:02:30,437 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.143479 Performance: 62.165 ns/day 0.386 hours/ns 3.598 steps/s 2024-05-08 15:03:16,157 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 89.102 -24098 9765.7 -33864 -33864 0 -0.00022858 -0.00044764 6.2615e+05 2024-05-08 15:03:31,302 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.154890 Performance: 62.138 ns/day 0.386 hours/ns 3.596 steps/s 2024-05-08 15:03:52,255 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 89.639 -23785 9824.5 -33609 -33609 -0.00026668 -0.00037145 -0.00032383 6.264e+05 2024-05-08 15:04:29,961 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.152826 Performance: 62.112 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 15:04:50,638 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 89.956 -23932 9859.3 -33791 -33791 -0.00020954 -0.00013334 -0.00019049 6.2663e+05 2024-05-08 15:05:06,484 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.164764 Performance: 62.105 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 15:05:16,310 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 89.961 -24012 9859.9 -33872 -33872 -0.00043812 -0.00060956 -0.00049527 6.2689e+05 2024-05-08 15:05:32,011 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.147584 Performance: 62.107 ns/day 0.386 hours/ns 3.594 steps/s 2024-05-08 15:05:56,087 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 90.424 -23830 9910.6 -33741 -33741 -0.00060956 -0.00062861 -0.00045717 6.2716e+05 2024-05-08 15:06:21,048 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.164464 Performance: 62.089 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:06:44,346 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 91.207 -23841 9996.4 -33837 -33837 -0.00011429 -0.0007429 -0.00022858 6.2735e+05 2024-05-08 15:07:00,318 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.154476 Performance: 62.080 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:07:07,940 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 91.225 -23675 9998.4 -33674 -33674 -0.00040002 -0.00040478 -0.00068575 6.2761e+05 2024-05-08 15:07:24,561 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.161637 Performance: 62.083 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:07:34,698 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 89.46 -24013 9805 -33818 -33818 -0.00026668 -0.00051431 -0.00015239 6.2782e+05 2024-05-08 15:07:50,258 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.157093 Performance: 62.085 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:07:59,390 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 90.061 -23640 9870.8 -33511 -33511 -0.00045717 -0.00058099 -5.7146e-05 6.2808e+05 2024-05-08 15:08:14,325 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.159359 Performance: 62.088 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:08:27,746 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 90.455 -23744 9913.9 -33658 -33658 -0.00047622 -0.00060956 -0.00064766 6.283e+05 2024-05-08 15:08:42,666 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.164523 Performance: 62.087 ns/day 0.387 hours/ns 3.593 steps/s 2024-05-08 15:09:24,385 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 90.541 -24028 9923.4 -33951 -33951 -0.00049527 -0.00045717 -0.00015239 6.2853e+05 2024-05-08 15:09:39,770 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.148655 Performance: 62.063 ns/day 0.387 hours/ns 3.592 steps/s 2024-05-08 15:10:05,333 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 89.946 -23939 9858.2 -33797 -33797 -0.00068575 -0.00038097 -0.00076195 6.2876e+05 2024-05-08 15:10:21,044 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.148144 Performance: 62.052 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:10:27,466 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 88.682 -23922 9719.6 -33642 -33642 -0.00044764 -0.0003905 -0.00083814 6.2903e+05 2024-05-08 15:10:43,413 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.147508 Performance: 62.057 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:10:52,623 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 90.014 -23928 9865.6 -33793 -33793 -0.00019049 -0.00049527 -0.00068575 6.2921e+05 2024-05-08 15:11:08,433 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.152762 Performance: 62.059 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:11:21,132 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 90.756 -23858 9947 -33805 -33805 -0.00037145 -0.00038097 -0.00068575 6.2943e+05 2024-05-08 15:11:36,701 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.163171 Performance: 62.058 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:11:52,416 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 88.42 -23931 9691 -33622 -33622 -0.00040955 -0.00011429 -0.00055241 6.2968e+05 2024-05-08 15:12:08,499 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.159698 Performance: 62.055 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:12:14,735 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 90.662 -23918 9936.7 -33855 -33855 -0.00061908 -0.00051431 -0.00017144 6.2991e+05 2024-05-08 15:12:35,059 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.160525 Performance: 62.056 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:12:49,810 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 88.728 -23974 9724.7 -33699 -33699 -0.00053336 -0.0005667 -0.00060956 6.3014e+05 2024-05-08 15:13:04,640 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.147762 Performance: 62.055 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:13:13,372 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 90.301 -23745 9897.1 -33642 -33642 -0.00062861 -0.00083814 -0.00072385 6.3038e+05 2024-05-08 15:13:28,144 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.158738 Performance: 62.058 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:13:45,267 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 90.361 -23732 9903.7 -33635 -33635 -0.00038097 -0.00041907 -0.00043812 6.3057e+05 2024-05-08 15:14:00,477 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.154358 Performance: 62.055 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:14:22,722 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 89.906 -23916 9853.8 -33770 -33770 -0.00033335 -0.00026668 -0.00053336 6.3076e+05 2024-05-08 15:14:38,282 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.160829 Performance: 62.047 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:14:48,747 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 90.044 -23922 9869 -33791 -33791 -0.00045717 -0.00064766 -0.00038097 6.3098e+05 2024-05-08 15:15:03,833 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.166104 Performance: 62.048 ns/day 0.387 hours/ns 3.591 steps/s 2024-05-08 15:15:24,110 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 89.767 -23899 9838.5 -33737 -33737 -0.00062861 -0.00057146 -0.00064766 6.3122e+05 2024-05-08 15:15:39,581 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.152811 Performance: 62.042 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 15:16:00,031 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 89.276 -23994 9784.8 -33779 -33779 -0.00022858 -0.00081909 -0.00061908 6.3147e+05 2024-05-08 15:16:16,331 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.154086 Performance: 62.035 ns/day 0.387 hours/ns 3.590 steps/s 2024-05-08 15:16:52,043 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 89.756 -24001 9837.4 -33839 -33839 -0.00047622 -0.00068575 -0.00026668 6.3168e+05 2024-05-08 15:17:08,198 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.151786 Performance: 62.015 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 15:17:23,489 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 89.956 -24028 9859.2 -33888 -33888 0 -0.00041907 -0.00068575 6.3196e+05 2024-05-08 15:17:39,668 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.162215 Performance: 62.012 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 15:17:57,779 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 90.598 -23841 9929.7 -33771 -33771 -0.00047146 -0.0006667 -0.00065718 6.3219e+05 2024-05-08 15:18:13,421 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.152591 Performance: 62.007 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 15:18:25,539 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 89.53 -24065 9812.5 -33877 -33877 -0.00043336 -0.00020954 -0.00060003 6.3239e+05 2024-05-08 15:18:40,782 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.150500 Performance: 62.008 ns/day 0.387 hours/ns 3.588 steps/s 2024-05-08 15:18:47,586 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 89.814 -24040 9843.7 -33883 -33883 -0.00022858 -0.00068575 -0.00057146 6.3264e+05 2024-05-08 15:19:03,014 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.157970 Performance: 62.012 ns/day 0.387 hours/ns 3.589 steps/s 2024-05-08 15:19:50,330 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 92.554 -23727 10144 -33871 -33871 -0.00022858 -0.00049527 -0.00015239 6.3286e+05 2024-05-08 15:20:05,986 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.145417 Performance: 61.983 ns/day 0.387 hours/ns 3.587 steps/s 2024-05-08 15:20:38,013 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 90.979 -23635 9971.4 -33607 -33607 -0.00045717 -0.00062861 -0.00045717 6.3313e+05 2024-05-08 15:20:54,007 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.142648 Performance: 61.967 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 15:21:06,561 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 89.829 -23808 9845.4 -33654 -33654 -0.0007429 -0.00040002 -0.00051431 6.3335e+05 2024-05-08 15:21:21,538 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.152907 Performance: 61.967 ns/day 0.387 hours/ns 3.586 steps/s 2024-05-08 15:21:59,138 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 89.209 -24131 9777.4 -33909 -33909 -1.9049e-05 -0.00054289 -0.00022858 6.3356e+05 2024-05-08 15:22:15,402 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.159641 Performance: 61.946 ns/day 0.387 hours/ns 3.585 steps/s 2024-05-08 15:22:45,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 91.47 -23740 10025 -33765 -33765 -0.00049527 -0.00047622 -0.00085719 6.338e+05 2024-05-08 15:23:00,332 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.159933 Performance: 61.932 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:23:12,887 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 90.346 -24193 9902 -34095 -34095 -0.00047622 -4.7622e-05 -0.00051431 6.3398e+05 2024-05-08 15:23:28,657 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.163662 Performance: 61.932 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:23:42,137 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 91.983 -23649 10081 -33731 -33731 -0.00059051 -0.00048574 -0.00023811 6.3426e+05 2024-05-08 15:23:57,233 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.157822 Performance: 61.931 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:24:10,854 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 89.6 -24074 9820.3 -33894 -33894 -0.00032383 -0.00057146 -0.000781 6.3449e+05 2024-05-08 15:24:25,971 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.168654 Performance: 61.931 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:24:31,932 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 90.821 -23994 9954.1 -33948 -33948 -0.00045717 -0.00020954 -0.00016191 6.347e+05 2024-05-08 15:24:48,201 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.178412 Performance: 61.935 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:25:01,343 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 89.764 -23915 9838.3 -33753 -33753 -0.00043812 -0.00051431 -0.00058099 6.3495e+05 2024-05-08 15:25:19,844 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.164774 Performance: 61.932 ns/day 0.388 hours/ns 3.584 steps/s 2024-05-08 15:25:27,573 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 90.774 -23778 9948.9 -33727 -33727 -0.00047622 -0.00029525 -0.00082862 6.3518e+05 2024-05-08 15:25:43,394 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.151962 Performance: 61.936 ns/day 0.387 hours/ns 3.584 steps/s 2024-05-08 15:25:53,141 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 89.599 -23798 9820.1 -33619 -33619 -0.00064766 -5.7146e-05 -0.00076195 6.3543e+05 2024-05-08 15:26:09,029 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.159576 Performance: 61.938 ns/day 0.387 hours/ns 3.584 steps/s 2024-05-08 15:26:18,819 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 89.606 -23811 9821 -33632 -33632 -0.00024763 -0.00072385 -0.00043812 6.357e+05 2024-05-08 15:26:34,506 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.152334 Performance: 61.940 ns/day 0.387 hours/ns 3.584 steps/s 2024-05-08 15:27:11,998 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 90.726 -23577 9943.7 -33520 -33520 -0.00022858 -0.00049527 -0.00038097 6.3596e+05 2024-05-08 15:27:27,681 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.151377 Performance: 61.919 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:27:37,266 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 89.246 -23777 9781.5 -33558 -33558 -0.00053336 -0.00038097 -0.00030478 6.3619e+05 2024-05-08 15:27:54,754 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.148136 Performance: 61.920 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:28:07,336 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 90.638 -23701 9934.1 -33635 -33635 -0.00045717 -0.00053336 -0.00087624 6.3644e+05 2024-05-08 15:28:22,631 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.154279 Performance: 61.920 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:28:33,885 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 90.583 -23898 9928 -33826 -33826 -0.00053336 -0.00022382 -0.00053336 6.3667e+05 2024-05-08 15:28:49,160 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.161488 Performance: 61.921 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:28:58,850 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 89.819 -24047 9844.2 -33891 -33891 -0.00049527 -0.00028573 -0.00071671 6.3687e+05 2024-05-08 15:29:17,273 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.146325 Performance: 61.921 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:29:36,032 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 90.727 -23824 9943.7 -33768 -33768 -0.0003905 -0.00053336 -0.00069528 6.3709e+05 2024-05-08 15:29:51,330 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.147872 Performance: 61.916 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:30:03,514 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 90.63 -24072 9933.2 -34005 -34005 -0.00015239 -0.00034288 -0.0003143 6.373e+05 2024-05-08 15:30:18,651 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.152633 Performance: 61.916 ns/day 0.388 hours/ns 3.583 steps/s 2024-05-08 15:31:03,891 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 90.562 -23604 9925.8 -33530 -33530 -0.00025716 -0.00051431 -5.7146e-05 6.3755e+05 2024-05-08 15:31:19,115 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.158156 Performance: 61.890 ns/day 0.388 hours/ns 3.582 steps/s 2024-05-08 15:31:48,536 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 92.496 -23323 10138 -33460 -33460 -0.00034288 -0.00053336 -0.00020001 6.3783e+05 2024-05-08 15:32:03,823 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.160946 Performance: 61.876 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:32:16,706 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 90.337 -23932 9901.1 -33833 -33833 -0.00047622 -0.00027621 -0.00015239 6.38e+05 2024-05-08 15:32:33,896 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.157110 Performance: 61.874 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:32:41,747 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 91.218 -23615 9997.6 -33612 -33612 -0.00083814 -0.00069528 -0.00072385 6.3828e+05 2024-05-08 15:32:57,101 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.153285 Performance: 61.878 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:33:16,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 90.646 -23708 9934.9 -33643 -33643 -0.00019049 -0.00026668 -0.00032383 6.3848e+05 2024-05-08 15:33:32,278 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.157203 Performance: 61.872 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:33:41,068 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 89.972 -23800 9861 -33661 -33661 -0.00038097 -0.00051431 -0.00033335 6.3872e+05 2024-05-08 15:33:56,895 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.165750 Performance: 61.875 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:34:06,706 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 89.295 -24118 9786.9 -33905 -33905 -0.00053336 -0.00087624 -0.00011429 6.3891e+05 2024-05-08 15:34:27,310 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.152364 Performance: 61.873 ns/day 0.388 hours/ns 3.581 steps/s 2024-05-08 15:35:02,497 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 90.393 -24003 9907.2 -33910 -33910 -0.00029525 -0.00011429 -0.00053336 6.3913e+05 2024-05-08 15:35:18,653 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.153880 Performance: 61.854 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 15:35:29,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 89.164 -24003 9772.5 -33775 -33775 -0.00053336 -0.00053336 -0.00056194 6.3938e+05 2024-05-08 15:35:45,703 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.139953 Performance: 61.855 ns/day 0.388 hours/ns 3.580 steps/s 2024-05-08 15:36:12,320 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 89.074 -24011 9762.7 -33774 -33774 -0.00011429 -0.00057146 -0.00049527 6.3965e+05 2024-05-08 15:36:28,117 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.143056 Performance: 61.843 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 15:36:44,356 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 88.702 -24156 9721.9 -33878 -33878 -7.6195e-05 -0.00045717 -0.00072385 6.3982e+05 2024-05-08 15:37:00,281 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.148632 Performance: 61.840 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 15:37:18,732 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 88.86 -23766 9739.2 -33505 -33505 -0.00051431 -3.8097e-05 -0.00017144 6.4008e+05 2024-05-08 15:37:33,401 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.161219 Performance: 61.836 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 15:37:43,400 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 91.47 -23930 10025 -33955 -33955 -0.00060956 -0.00089529 3.8097e-05 6.403e+05 2024-05-08 15:37:57,750 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.165377 Performance: 61.839 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 15:38:18,104 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 89.886 -23907 9851.6 -33758 -33758 -0.00028573 -0.00057146 -0.00060956 6.4059e+05 2024-05-08 15:38:34,298 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.147745 Performance: 61.832 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 15:38:41,539 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 89.347 -23925 9792.5 -33718 -33718 -0.00068575 -0.00032383 -0.00062861 6.408e+05 2024-05-08 15:38:57,448 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.156551 Performance: 61.835 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 15:39:04,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 90.654 -23660 9935.8 -33595 -33595 -0.00053336 -0.00051431 -0.00017144 6.4106e+05 2024-05-08 15:39:21,779 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.160784 Performance: 61.838 ns/day 0.388 hours/ns 3.579 steps/s 2024-05-08 15:39:49,937 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 88.805 -24056 9733.1 -33789 -33789 -0.00015239 -0.00011429 -0.00083814 6.4129e+05 2024-05-08 15:40:06,604 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.162433 Performance: 61.825 ns/day 0.388 hours/ns 3.578 steps/s 2024-05-08 15:40:27,647 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 90.243 -23774 9890.8 -33665 -33665 -0.00072385 -0.00062861 -0.00040002 6.4155e+05 2024-05-08 15:40:57,298 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.134809 Performance: 61.807 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 15:41:12,217 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 88.544 -23995 9704.5 -33699 -33699 -5.7146e-05 -0.0003524 -0.00020001 6.418e+05 2024-05-08 15:41:26,867 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.154656 Performance: 61.805 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 15:41:33,825 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 90.139 -23890 9879.4 -33769 -33769 -0.00022858 -0.00022858 -0.00020001 6.4204e+05 2024-05-08 15:41:49,193 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.161855 Performance: 61.810 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 15:42:07,156 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 90.371 -23747 9904.8 -33652 -33652 -0.00053336 -0.00045717 -0.00015239 6.4228e+05 2024-05-08 15:42:22,175 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.179768 Performance: 61.806 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 15:42:38,605 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 90.943 -23872 9967.4 -33839 -33839 -0.00043812 -0.00068575 -0.00062861 6.4251e+05 2024-05-08 15:42:54,577 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.148001 Performance: 61.802 ns/day 0.388 hours/ns 3.577 steps/s 2024-05-08 15:43:11,437 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 91.041 -23937 9978.2 -33915 -33915 -0.0004286 -0.00069528 -0.00076195 6.4274e+05 2024-05-08 15:43:26,447 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.146081 Performance: 61.799 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:43:37,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 90.511 -23800 9920.2 -33720 -33720 -0.00040002 -0.00060956 -0.00015239 6.4296e+05 2024-05-08 15:43:52,960 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.157789 Performance: 61.800 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:44:17,704 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 89.626 -23768 9823.1 -33591 -33591 -0.00045717 -0.00054289 -0.00072385 6.4319e+05 2024-05-08 15:44:33,096 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.144238 Performance: 61.790 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:44:43,402 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 89.909 -23847 9854.1 -33701 -33701 -0.00047622 -0.0004286 -0.00058099 6.4342e+05 2024-05-08 15:44:58,877 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.160625 Performance: 61.792 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:45:07,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 90.626 -23855 9932.7 -33787 -33787 -0.00072385 -0.0006667 -0.00057146 6.4367e+05 2024-05-08 15:45:22,802 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.163469 Performance: 61.795 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:45:32,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 89.743 -23780 9836 -33616 -33616 -0.00019049 -0.000781 -0.00059051 6.4393e+05 2024-05-08 15:45:48,364 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.151593 Performance: 61.797 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:45:58,182 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 90.224 -23752 9888.6 -33641 -33641 -0.00041907 -0.00049527 -0.00060956 6.4414e+05 2024-05-08 15:46:13,573 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.165511 Performance: 61.800 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:46:33,949 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 90.467 -23786 9915.3 -33701 -33701 -0.00026668 -0.00062861 -0.00019049 6.4439e+05 2024-05-08 15:46:53,377 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.157686 Performance: 61.790 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:47:05,707 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 89.518 -24128 9811.3 -33939 -33939 -0.00051431 -0.00049527 -0.00050479 6.4457e+05 2024-05-08 15:47:21,430 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.148205 Performance: 61.790 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:47:36,879 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 89.57 -23949 9817 -33766 -33766 -0.00049527 -0.00024763 -0.00059051 6.4481e+05 2024-05-08 15:47:54,029 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.159624 Performance: 61.786 ns/day 0.388 hours/ns 3.576 steps/s 2024-05-08 15:48:15,480 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 90.03 -23886 9867.4 -33754 -33754 -0.00036193 -0.00071433 -0.00034288 6.4498e+05 2024-05-08 15:48:31,356 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.140083 Performance: 61.779 ns/day 0.388 hours/ns 3.575 steps/s 2024-05-08 15:48:51,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 90.736 -23988 9944.8 -33933 -33933 -0.00038097 -0.00068575 -0.00061908 6.4518e+05 2024-05-08 15:49:07,077 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.162225 Performance: 61.773 ns/day 0.389 hours/ns 3.575 steps/s 2024-05-08 15:49:23,513 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 90.309 -23914 9897.9 -33812 -33812 -0.00045717 -0.00017144 -0.00040002 6.4546e+05 2024-05-08 15:49:40,258 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.148449 Performance: 61.769 ns/day 0.389 hours/ns 3.575 steps/s 2024-05-08 15:50:07,251 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 89.34 -23987 9791.7 -33778 -33778 -0.00051431 -0.00053336 -0.00025716 6.4574e+05 2024-05-08 15:50:22,573 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.168367 Performance: 61.757 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 15:50:28,097 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 90.986 -23903 9972.2 -33875 -33875 -0.00041907 -0.0005667 -9.5243e-05 6.4599e+05 2024-05-08 15:50:44,246 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.164309 Performance: 61.762 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 15:51:01,312 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 88.76 -24064 9728.2 -33792 -33792 -0.0003905 -0.00075242 -0.00015239 6.4624e+05 2024-05-08 15:51:17,507 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.168140 Performance: 61.758 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 15:51:31,060 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 90.698 -23962 9940.7 -33903 -33903 -0.00057146 -0.00011429 -0.00076195 6.4648e+05 2024-05-08 15:51:47,351 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.128939 Performance: 61.756 ns/day 0.389 hours/ns 3.574 steps/s 2024-05-08 15:52:09,850 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 91.066 -23750 9981 -33731 -33731 -0.00038097 -0.00057146 -0.00050003 6.467e+05 2024-05-08 15:52:33,021 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.138817 Performance: 61.742 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 15:52:48,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 90.382 -23698 9905.9 -33604 -33604 -0.00038097 -0.00076195 -0.00041907 6.4693e+05 2024-05-08 15:53:04,317 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.161506 Performance: 61.740 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 15:53:29,518 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 91.965 -23729 10080 -33808 -33808 -0.00034288 -0.00014763 -0.00057146 6.4713e+05 2024-05-08 15:53:45,623 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.158980 Performance: 61.729 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:53:55,499 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 89.741 -23932 9835.7 -33768 -33768 -0.00011429 -0.00059051 -0.00011429 6.4736e+05 2024-05-08 15:54:10,987 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.158652 Performance: 61.731 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:54:23,096 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 89.217 -23937 9778.2 -33715 -33715 -0.00060956 -0.0006667 -0.00058099 6.4761e+05 2024-05-08 15:54:38,899 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.160266 Performance: 61.731 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:54:45,517 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 90.382 -23875 9906 -33781 -33781 -0.00019049 -0.00054289 -0.00081909 6.4784e+05 2024-05-08 15:55:01,894 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.162402 Performance: 61.735 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 15:55:11,592 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 89.243 -23954 9781.2 -33735 -33735 -0.00046669 -0.00053336 -0.0006667 6.4807e+05 2024-05-08 15:55:27,721 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.140964 Performance: 61.737 ns/day 0.389 hours/ns 3.573 steps/s 2024-05-08 15:55:50,262 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 89.652 -24117 9826 -33943 -33943 -0.00069528 -0.00064766 -0.00049527 6.4832e+05 2024-05-08 15:56:08,895 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.153201 Performance: 61.727 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:56:17,859 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 90.513 -23715 9920.3 -33635 -33635 -0.00073814 -0.00017144 -0.00068575 6.4854e+05 2024-05-08 15:56:32,857 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.150254 Performance: 61.730 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:56:44,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 89.952 -23826 9858.8 -33685 -33685 -0.00059051 -0.00062861 -0.00061908 6.4877e+05 2024-05-08 15:56:59,907 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.147755 Performance: 61.731 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:57:10,929 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 89.728 -23732 9834.3 -33566 -33566 -0.00034288 -0.00064766 -7.6195e-05 6.4903e+05 2024-05-08 15:57:26,973 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.161580 Performance: 61.731 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:57:46,017 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 89.538 -23818 9813.5 -33631 -33631 -0.00023811 -0.00047622 -0.00053336 6.4918e+05 2024-05-08 15:58:01,809 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.160186 Performance: 61.726 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:58:11,139 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 89.622 -24101 9822.7 -33924 -33924 -0.00019049 -0.00057146 -0.00030478 6.4941e+05 2024-05-08 15:58:30,922 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.145054 Performance: 61.725 ns/day 0.389 hours/ns 3.572 steps/s 2024-05-08 15:58:55,449 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 89.963 -23835 9860 -33695 -33695 -0.00054289 -0.00043812 -0.00059527 6.4964e+05 2024-05-08 15:59:11,336 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.140479 Performance: 61.715 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 15:59:32,090 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 89.107 -23957 9766.2 -33723 -33723 -0.00048574 -0.00015239 -0.00036193 6.4987e+05 2024-05-08 15:59:47,565 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.167879 Performance: 61.709 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 15:59:57,352 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 89.216 -23763 9778.2 -33542 -33542 -0.00030478 -0.00040002 -0.0002524 6.5011e+05 2024-05-08 16:00:13,119 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.167516 Performance: 61.711 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 16:00:22,513 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 89.275 -23876 9784.6 -33661 -33661 -0.00041907 -0.00034288 -0.00057146 6.5032e+05 2024-05-08 16:00:47,732 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.177371 Performance: 61.705 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 16:01:02,812 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 89.863 -23861 9849 -33710 -33710 0.00026668 -0.00049527 -0.00019049 6.5055e+05 2024-05-08 16:01:18,106 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.157298 Performance: 61.704 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 16:01:34,644 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 90.228 -23722 9889.1 -33611 -33611 -0.00041907 -1.9049e-05 -0.00041907 6.5082e+05 2024-05-08 16:01:50,013 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.166809 Performance: 61.700 ns/day 0.389 hours/ns 3.571 steps/s 2024-05-08 16:02:10,946 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 89.023 -24181 9757 -33938 -33938 -0.00040002 -0.00041907 -7.6195e-05 6.51e+05 2024-05-08 16:02:26,595 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.161456 Performance: 61.694 ns/day 0.389 hours/ns 3.570 steps/s 2024-05-08 16:03:17,006 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 88.883 -24171 9741.7 -33913 -33913 -0.000781 -0.00026668 -0.00060956 6.5122e+05 2024-05-08 16:03:32,453 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.155709 Performance: 61.664 ns/day 0.389 hours/ns 3.569 steps/s 2024-05-08 16:03:45,829 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 90.689 -23885 9939.6 -33825 -33825 -0.00040002 -0.00059051 -0.00060956 6.515e+05 2024-05-08 16:04:01,662 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.157121 Performance: 61.663 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:04:24,763 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 89.543 -23837 9814.1 -33652 -33652 -0.00028573 -0.00051431 -0.00052384 6.5175e+05 2024-05-08 16:04:39,645 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.162625 Performance: 61.655 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:04:58,630 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 89.838 -23751 9846.4 -33597 -33597 -0.00056194 -0.00019049 -0.00022858 6.5202e+05 2024-05-08 16:05:14,738 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.152035 Performance: 61.650 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:05:27,562 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 90.245 -23825 9891 -33716 -33716 -0.00057146 -0.00034288 -0.0007048 6.5225e+05 2024-05-08 16:05:44,230 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.151921 Performance: 61.648 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:05:54,352 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 90.712 -23818 9942.2 -33760 -33760 -0.00040955 -0.00060956 -0.00064766 6.5249e+05 2024-05-08 16:06:09,632 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.161128 Performance: 61.651 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:06:18,465 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 90.367 -23899 9904.4 -33804 -33804 -0.00032383 -0.00038097 -0.00030002 6.5275e+05 2024-05-08 16:06:33,742 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.165834 Performance: 61.654 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:06:43,173 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 88.987 -24105 9753.1 -33858 -33858 -0.00026668 -0.00076195 -0.00015239 6.5298e+05 2024-05-08 16:06:59,856 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.154456 Performance: 61.655 ns/day 0.389 hours/ns 3.568 steps/s 2024-05-08 16:07:22,293 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 88.492 -23906 9698.9 -33605 -33605 -0.00038097 -0.00064766 -0.00053336 6.5319e+05 2024-05-08 16:07:42,252 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.158690 Performance: 61.644 ns/day 0.389 hours/ns 3.567 steps/s 2024-05-08 16:08:31,855 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 90.214 -23864 9887.5 -33751 -33751 -0.00055241 -0.00057146 -0.00065718 6.5339e+05 2024-05-08 16:08:47,468 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.141464 Performance: 61.615 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 16:08:58,615 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 90.066 -23911 9871.3 -33782 -33782 -0.00060956 -0.00058099 -0.00022858 6.5362e+05 2024-05-08 16:09:13,582 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.141430 Performance: 61.616 ns/day 0.390 hours/ns 3.566 steps/s 2024-05-08 16:09:18,694 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 89.876 -24009 9850.5 -33860 -33860 -0.00076195 -0.00046669 -0.00036193 6.5385e+05 2024-05-08 16:09:34,776 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.141101 Performance: 61.622 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 16:09:53,237 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 89.102 -24121 9765.6 -33886 -33886 -0.00045717 -0.00047622 -0.00047622 6.5407e+05 2024-05-08 16:10:07,882 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.156109 Performance: 61.618 ns/day 0.389 hours/ns 3.566 steps/s 2024-05-08 16:10:26,603 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 89.506 -24090 9810 -33900 -33900 -0.00047622 -0.00061908 -0.00040002 6.5429e+05 2024-05-08 16:10:45,677 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.155418 Performance: 61.610 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 16:11:16,758 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 91.474 -23708 10026 -33734 -33734 -0.00040955 -0.00071433 -0.00038097 6.5453e+05 2024-05-08 16:11:32,230 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.168079 Performance: 61.596 ns/day 0.390 hours/ns 3.565 steps/s 2024-05-08 16:11:45,755 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 91.695 -23712 10050 -33762 -33762 -0.00046669 0 -0.00047622 6.5476e+05 2024-05-08 16:12:09,336 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.153407 Performance: 61.588 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:12:24,452 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 89.771 -24082 9839 -33921 -33921 -0.00036193 -0.00060956 -0.00041907 6.5498e+05 2024-05-08 16:12:40,111 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.164399 Performance: 61.586 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:12:47,210 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 90.488 -23903 9917.6 -33821 -33821 -0.00045717 -0.0007429 -0.00011429 6.5523e+05 2024-05-08 16:13:02,400 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.170766 Performance: 61.591 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:13:20,558 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 89.541 -23999 9813.8 -33813 -33813 -0.00041907 -0.00041907 -0.00034288 6.5548e+05 2024-05-08 16:13:41,786 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.157347 Performance: 61.582 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:13:57,275 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 90.077 -24113 9872.6 -33985 -33985 -0.00060956 -0.00053336 -0.00011429 6.5569e+05 2024-05-08 16:14:12,242 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.155356 Performance: 61.580 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:14:32,002 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 89.723 -23977 9833.7 -33811 -33811 -7.6195e-05 -0.00068575 -0.00013334 6.5593e+05 2024-05-08 16:14:47,347 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.158125 Performance: 61.575 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 16:14:56,049 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 89.737 -23983 9835.3 -33818 -33818 -0.00027621 -0.0007048 -0.00044764 6.5612e+05 2024-05-08 16:15:11,436 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.173027 Performance: 61.578 ns/day 0.390 hours/ns 3.564 steps/s 2024-05-08 16:15:27,864 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 90.445 -23969 9912.9 -33882 -33882 -0.00024763 -0.00030478 -0.00064766 6.5633e+05 2024-05-08 16:15:43,136 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.161311 Performance: 61.575 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 16:16:00,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 88.166 -24088 9663.1 -33751 -33751 -6.667e-05 -0.00034288 -0.00038097 6.566e+05 2024-05-08 16:16:16,035 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.145982 Performance: 61.571 ns/day 0.390 hours/ns 3.563 steps/s 2024-05-08 16:17:30,117 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 90.367 -23807 9904.3 -33711 -33711 -0.00024763 -0.00041907 -0.00040955 6.5684e+05 2024-05-08 16:17:47,328 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.147392 Performance: 61.522 ns/day 0.390 hours/ns 3.560 steps/s 2024-05-08 16:18:49,115 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 90.305 -23945 9897.5 -33843 -33843 -0.00053336 -0.00045717 -0.00057146 6.5703e+05 2024-05-08 16:19:03,425 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.147246 Performance: 61.485 ns/day 0.390 hours/ns 3.558 steps/s 2024-05-08 16:19:44,618 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 91.411 -23619 10019 -33638 -33638 -0.00041907 -0.00024763 -0.00030478 6.5732e+05 2024-05-08 16:20:00,179 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.156390 Performance: 61.463 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 16:20:15,336 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 89.651 -23785 9825.9 -33611 -33611 -0.00038097 -0.00045717 -0.00081909 6.5755e+05 2024-05-08 16:20:31,158 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.163072 Performance: 61.460 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 16:20:41,976 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 89.801 -23771 9842.3 -33613 -33613 -0.00034288 -0.00057146 -0.0007048 6.5779e+05 2024-05-08 16:20:57,376 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.161438 Performance: 61.462 ns/day 0.390 hours/ns 3.557 steps/s 2024-05-08 16:21:12,156 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 89.131 -23981 9768.9 -33750 -33750 -0.00053336 -0.00045717 -0.0006048 6.5806e+05 2024-05-08 16:21:32,680 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.140669 Performance: 61.456 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 16:21:42,739 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 88.771 -24057 9729.4 -33786 -33786 -0.00043812 -0.00041907 -0.00022858 6.5831e+05 2024-05-08 16:21:57,707 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.132094 Performance: 61.459 ns/day 0.391 hours/ns 3.557 steps/s 2024-05-08 16:22:19,935 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 89.298 -23885 9787.2 -33672 -33672 -0.00041907 -0.00068575 -0.00012382 6.5858e+05 2024-05-08 16:22:35,337 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.153660 Performance: 61.451 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 16:22:41,137 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 89.812 -23976 9843.5 -33820 -33820 -0.00038097 -0.00082386 -0.00031907 6.5878e+05 2024-05-08 16:22:59,805 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.161837 Performance: 61.454 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 16:23:24,831 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 90.458 -23698 9914.3 -33612 -33612 -0.00049527 -0.00085719 -0.00081909 6.5903e+05 2024-05-08 16:23:40,039 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.161908 Performance: 61.445 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 16:23:49,813 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 90.53 -23618 9922.2 -33540 -33540 -0.00041907 -0.00043812 -0.00043336 6.5928e+05 2024-05-08 16:24:04,933 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.146215 Performance: 61.447 ns/day 0.391 hours/ns 3.556 steps/s 2024-05-08 16:24:32,270 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 90.069 -23709 9871.7 -33581 -33581 -0.00040002 -0.00041907 -0.00060956 6.5951e+05 2024-05-08 16:24:47,767 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.160843 Performance: 61.436 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 16:25:06,930 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 90.353 -23946 9902.8 -33849 -33849 -0.00036193 -0.0003905 -0.00017144 6.597e+05 2024-05-08 16:25:22,358 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.166415 Performance: 61.431 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 16:25:39,498 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 90.296 -23728 9896.5 -33624 -33624 -0.0007429 -0.00083814 -0.00051431 6.5999e+05 2024-05-08 16:25:54,994 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.157643 Performance: 61.427 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 16:26:10,525 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 89.638 -23885 9824.5 -33709 -33709 3.8097e-05 -0.00040002 -0.00029525 6.6019e+05 2024-05-08 16:26:26,186 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.148411 Performance: 61.425 ns/day 0.391 hours/ns 3.555 steps/s 2024-05-08 16:26:50,138 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 90.741 -23780 9945.4 -33725 -33725 -0.00050479 -0.00043812 7.6195e-05 6.6045e+05 2024-05-08 16:27:05,572 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.166321 Performance: 61.416 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 16:27:22,939 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 89.732 -23839 9834.8 -33673 -33673 -0.00016191 -0.00057146 -0.00020954 6.6065e+05 2024-05-08 16:27:38,941 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.155480 Performance: 61.412 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 16:27:53,190 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 89.97 -23686 9860.8 -33547 -33547 -0.00038097 -0.00053336 -0.0006667 6.6091e+05 2024-05-08 16:28:08,845 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.144524 Performance: 61.411 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 16:28:20,471 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 90.976 -23754 9971.1 -33726 -33726 -0.00048574 -0.00041907 -0.00036193 6.6117e+05 2024-05-08 16:28:36,191 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.162101 Performance: 61.412 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 16:28:57,877 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 90.371 -23970 9904.8 -33875 -33875 -0.00049527 -0.00028573 -0.00024763 6.6138e+05 2024-05-08 16:29:13,240 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.154799 Performance: 61.405 ns/day 0.391 hours/ns 3.554 steps/s 2024-05-08 16:29:29,067 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 89.122 -23767 9767.9 -33535 -33535 -0.00022858 -0.00038097 -0.00072861 6.6165e+05 2024-05-08 16:29:44,543 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.160340 Performance: 61.402 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 16:29:57,431 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 90.76 -23706 9947.4 -33654 -33654 -0.00079052 -0.00045717 -0.00017144 6.619e+05 2024-05-08 16:30:13,210 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.155666 Performance: 61.402 ns/day 0.391 hours/ns 3.553 steps/s 2024-05-08 16:31:00,443 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 88.926 -24162 9746.4 -33908 -33908 -0.00056194 -0.00049527 -0.00022858 6.6207e+05 2024-05-08 16:31:19,889 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.157437 Performance: 61.372 ns/day 0.391 hours/ns 3.552 steps/s 2024-05-08 16:32:07,694 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 90.627 -23748 9932.9 -33680 -33680 -0.00056194 -0.00049527 -0.00034288 6.6231e+05 2024-05-08 16:32:22,864 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.160579 Performance: 61.346 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 16:32:33,342 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 89.605 -23936 9820.8 -33757 -33757 -0.00036193 -0.00064766 -0.00057146 6.6254e+05 2024-05-08 16:32:49,004 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.166810 Performance: 61.347 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 16:33:11,726 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 90.52 -23812 9921.1 -33734 -33734 -0.00045717 -0.00022858 -0.0007048 6.628e+05 2024-05-08 16:33:27,111 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.154109 Performance: 61.340 ns/day 0.391 hours/ns 3.550 steps/s 2024-05-08 16:33:49,988 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 88.972 -23998 9751.4 -33750 -33750 -0.00045717 -0.00055241 -0.00059051 6.6303e+05 2024-05-08 16:34:07,731 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.158989 Performance: 61.330 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:34:15,536 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 89.614 -23620 9821.8 -33442 -33442 -0.00038097 -0.00040002 -0.00032383 6.633e+05 2024-05-08 16:34:31,190 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.158694 Performance: 61.334 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:34:47,744 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 89.29 -24055 9786.3 -33841 -33841 -0.00043812 -0.00060956 -0.00022858 6.6349e+05 2024-05-08 16:35:03,477 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.149033 Performance: 61.331 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:35:23,628 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 89.522 -24043 9811.7 -33855 -33855 -0.0003143 -0.00036193 -0.00022858 6.6371e+05 2024-05-08 16:35:39,370 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.154952 Performance: 61.325 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:35:45,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 90.117 -23701 9876.9 -33578 -33578 -0.00030478 -0.00036193 -0.00047146 6.6395e+05 2024-05-08 16:36:01,799 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.156026 Performance: 61.329 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:36:24,484 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 89.802 -23778 9842.4 -33621 -33621 -0.00028573 1.9049e-05 -0.00038097 6.6418e+05 2024-05-08 16:36:39,940 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.148693 Performance: 61.322 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:36:45,690 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 89.574 -23977 9817.4 -33794 -33794 -0.00045717 -0.00077147 -0.0007429 6.6442e+05 2024-05-08 16:37:01,135 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.139249 Performance: 61.327 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:37:21,285 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 90.179 -23684 9883.8 -33568 -33568 -0.00040002 -0.00057146 -2.8573e-05 6.6466e+05 2024-05-08 16:37:36,385 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.164730 Performance: 61.321 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:37:50,199 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 90.417 -24043 9909.9 -33953 -33953 -0.00057146 -0.00032383 -0.00060956 6.6487e+05 2024-05-08 16:38:06,500 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.145559 Performance: 61.320 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:38:17,791 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 89.513 -24051 9810.8 -33862 -33862 -0.00057146 -0.00059051 -0.00011429 6.6512e+05 2024-05-08 16:38:33,721 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.139041 Performance: 61.321 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:38:44,416 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 90.056 -24099 9870.2 -33969 -33969 -0.00041907 -0.00064766 -0.00022858 6.6533e+05 2024-05-08 16:39:00,165 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.133706 Performance: 61.322 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:39:12,227 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 90.526 -23748 9921.7 -33669 -33669 -0.00020001 -0.00057146 -0.00011429 6.6559e+05 2024-05-08 16:39:27,378 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.153800 Performance: 61.323 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:39:38,298 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 90.048 -23824 9869.4 -33694 -33694 -0.00041907 -0.00041431 -0.00076195 6.6578e+05 2024-05-08 16:39:53,958 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.156766 Performance: 61.324 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:40:11,069 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 90.193 -23845 9885.2 -33730 -33730 -0.00034288 -0.00062861 -0.00047622 6.6602e+05 2024-05-08 16:40:27,122 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.159425 Performance: 61.320 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:40:45,281 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 89.277 -23738 9784.9 -33523 -33523 -0.00050479 -0.00051431 -0.00022858 6.6627e+05 2024-05-08 16:41:00,840 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.161471 Performance: 61.316 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:41:10,993 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 90.828 -23636 9954.9 -33591 -33591 -0.00034288 -0.00045717 -0.0007429 6.6651e+05 2024-05-08 16:41:25,616 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.157513 Performance: 61.319 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:41:35,318 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 90.266 -23850 9893.2 -33743 -33743 -0.00053336 -0.00077147 -0.00071433 6.6672e+05 2024-05-08 16:41:50,531 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.161535 Performance: 61.321 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:42:02,324 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 89.042 -23771 9759.1 -33531 -33531 -0.00038097 -0.00044764 -0.00038097 6.6697e+05 2024-05-08 16:42:17,940 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.165363 Performance: 61.322 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:42:30,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 90.336 -24059 9900.9 -33960 -33960 -0.00043812 -0.00063337 -0.00064766 6.6717e+05 2024-05-08 16:42:48,626 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.163824 Performance: 61.320 ns/day 0.391 hours/ns 3.549 steps/s 2024-05-08 16:43:08,826 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 92.013 -23760 10085 -33844 -33844 -0.00030478 -0.00053336 -0.00062861 6.6744e+05 2024-05-08 16:43:23,236 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.132879 Performance: 61.315 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:43:39,785 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 90.07 -23748 9871.7 -33620 -33620 -0.00030478 -0.00061908 -0.00015239 6.6765e+05 2024-05-08 16:43:54,883 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.160857 Performance: 61.312 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:44:05,966 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 91.333 -23465 10010 -33475 -33475 -0.00041907 -0.0003524 -0.00064766 6.679e+05 2024-05-08 16:44:21,180 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.155261 Performance: 61.314 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:44:34,451 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 90.871 -23892 9959.6 -33851 -33851 -0.00060003 -0.00049527 -0.0006667 6.6809e+05 2024-05-08 16:44:49,770 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.168663 Performance: 61.313 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:45:01,027 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 91.436 -23576 10022 -33598 -33598 -0.00030478 0.00011905 -0.00063813 6.6836e+05 2024-05-08 16:45:16,652 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.153969 Performance: 61.314 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:45:39,086 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 89.735 -23885 9835.1 -33721 -33721 -0.00043812 -0.0003143 -0.00060956 6.6858e+05 2024-05-08 16:45:54,631 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.157172 Performance: 61.307 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:45:58,345 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 90.834 -23729 9955.6 -33685 -33685 -0.00030478 -0.00064766 -0.00046669 6.6883e+05 2024-05-08 16:46:22,466 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.158235 Performance: 61.307 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:46:33,759 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 88.619 -24184 9712.8 -33896 -33896 -5.7146e-05 -0.000781 -0.00060956 6.69e+05 2024-05-08 16:46:49,633 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.146072 Performance: 61.308 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:47:14,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 89.896 -23974 9852.7 -33826 -33826 -0.00024763 -0.00037145 -0.00047622 6.6925e+05 2024-05-08 16:47:29,950 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.152062 Performance: 61.299 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:47:40,299 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 91.229 -23927 9998.8 -33925 -33925 -0.00046193 -0.00057146 -0.00024763 6.6948e+05 2024-05-08 16:47:56,160 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.154943 Performance: 61.300 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:48:04,191 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 91.505 -23813 10029 -33842 -33842 -0.00040002 -0.00030478 -0.00062861 6.6975e+05 2024-05-08 16:48:21,250 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.156802 Performance: 61.303 ns/day 0.392 hours/ns 3.548 steps/s 2024-05-08 16:48:31,250 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 89.721 -23888 9833.6 -33722 -33722 -1.9049e-05 -0.00059051 -0.00057146 6.6998e+05 2024-05-08 16:48:46,750 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.157129 Performance: 61.305 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:49:01,355 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 88.949 -24090 9748.9 -33839 -33839 -0.00038097 -0.00026668 -0.00045717 6.7021e+05 2024-05-08 16:49:17,409 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.151808 Performance: 61.303 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:49:26,274 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 89.998 -23721 9863.8 -33585 -33585 -0.00020954 -0.00070956 -0.00041907 6.7047e+05 2024-05-08 16:49:42,248 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.137889 Performance: 61.305 ns/day 0.391 hours/ns 3.548 steps/s 2024-05-08 16:50:06,979 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 89.467 -23932 9805.7 -33738 -33738 -0.00050479 -0.0006667 -0.00072861 6.7071e+05 2024-05-08 16:50:22,667 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.162231 Performance: 61.296 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:50:29,335 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 90.369 -23918 9904.5 -33823 -33823 -0.00030478 -0.0007429 -0.0006667 6.7093e+05 2024-05-08 16:50:46,009 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.149898 Performance: 61.300 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:50:55,060 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 90.61 -23946 9930.9 -33877 -33877 -0.00043812 -0.00045717 -0.00056194 6.7119e+05 2024-05-08 16:51:10,845 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.161633 Performance: 61.302 ns/day 0.392 hours/ns 3.548 steps/s 2024-05-08 16:51:39,445 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 89.799 -24000 9842.1 -33842 -33842 -0.00026668 -0.00050479 -0.00085719 6.7142e+05 2024-05-08 16:51:54,832 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.145749 Performance: 61.290 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:52:03,836 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 89.665 -23973 9827.4 -33800 -33800 -0.00054289 -0.00040478 -0.00059765 6.7169e+05 2024-05-08 16:52:19,251 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.160923 Performance: 61.293 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:52:41,041 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 91.067 -23901 9981 -33882 -33882 -0.00045717 -0.00064766 -0.00064766 6.7188e+05 2024-05-08 16:52:56,874 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.152048 Performance: 61.286 ns/day 0.392 hours/ns 3.547 steps/s 2024-05-08 16:53:25,634 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 91.356 -24024 10013 -34037 -34037 -0.00045717 -0.00047622 -0.00058099 6.7207e+05 2024-05-08 16:53:41,350 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.152865 Performance: 61.274 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 16:53:49,636 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 88.6 -24232 9710.6 -33942 -33942 -0.00062861 -0.00049527 -0.00011429 6.7234e+05 2024-05-08 16:54:05,314 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.162448 Performance: 61.277 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 16:54:16,845 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 90.67 -23967 9937.5 -33904 -33904 -0.00049527 -0.00037145 -0.00028573 6.7259e+05 2024-05-08 16:54:32,363 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.161330 Performance: 61.278 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 16:54:56,085 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 89.679 -24108 9828.9 -33937 -33937 -0.00030478 -0.00038097 -0.00021906 6.7281e+05 2024-05-08 16:55:12,430 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.156672 Performance: 61.269 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 16:55:20,138 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 91.427 -23690 10021 -33710 -33710 -0.00059051 -0.00065718 -0.00026668 6.7309e+05 2024-05-08 16:55:35,831 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.192075 Performance: 61.273 ns/day 0.392 hours/ns 3.546 steps/s 2024-05-08 16:55:58,456 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 91.799 -23835 10061 -33896 -33896 -0.00051431 -0.00045717 -0.00080005 6.733e+05 2024-05-08 16:56:18,278 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.156717 Performance: 61.262 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 16:56:43,396 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 89.064 -23946 9761.6 -33707 -33707 6.667e-05 -0.00053336 -0.00030478 6.7357e+05 2024-05-08 16:56:58,394 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.144163 Performance: 61.253 ns/day 0.392 hours/ns 3.545 steps/s 2024-05-08 16:57:13,581 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 90.081 -23804 9873 -33677 -33677 -0.00043812 -0.00062861 -0.00053336 6.7379e+05 2024-05-08 16:57:37,826 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.144626 Performance: 61.245 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 16:57:47,872 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 90.087 -24097 9873.7 -33971 -33971 -0.00076195 -0.0007048 -0.0007048 6.7397e+05 2024-05-08 16:58:03,755 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.153488 Performance: 61.246 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 16:58:16,612 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 89.2 -24043 9776.4 -33820 -33820 -0.00026668 -0.00053336 -0.00060956 6.7423e+05 2024-05-08 16:58:35,822 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.170765 Performance: 61.243 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 16:58:51,627 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 91.029 -23649 9976.9 -33626 -33626 -0.00064766 -0.00049527 -0.00064766 6.7448e+05 2024-05-08 16:59:05,957 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.131330 Performance: 61.242 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 16:59:26,685 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 89.876 -23898 9850.5 -33749 -33749 -5.7146e-05 -0.00022858 -0.0006667 6.747e+05 2024-05-08 16:59:41,040 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.150877 Performance: 61.237 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 16:59:58,485 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 89.611 -23976 9821.4 -33797 -33797 -0.00040955 -0.00057146 -0.00038097 6.749e+05 2024-05-08 17:00:17,283 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.167138 Performance: 61.231 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 17:00:27,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 88.424 -24232 9691.4 -33923 -33923 -0.00031907 -0.00050479 -0.00032383 6.7509e+05 2024-05-08 17:00:43,049 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.164896 Performance: 61.233 ns/day 0.392 hours/ns 3.544 steps/s 2024-05-08 17:01:09,216 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 90.973 -23790 9970.7 -33761 -33761 -0.00038097 -0.0004286 -0.00060956 6.7532e+05 2024-05-08 17:01:24,644 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.148230 Performance: 61.223 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 17:01:33,340 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 91.095 -23805 9984.1 -33789 -33789 -0.00019049 -0.00033335 -0.00068575 6.7556e+05 2024-05-08 17:01:49,119 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.159173 Performance: 61.225 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 17:02:16,178 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 90.143 -23814 9879.8 -33694 -33694 -0.00053336 -0.00043812 -0.00032383 6.7581e+05 2024-05-08 17:02:31,575 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.151014 Performance: 61.215 ns/day 0.392 hours/ns 3.543 steps/s 2024-05-08 17:02:46,122 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 90.598 -23793 9929.7 -33723 -33723 -0.00045717 -0.00053813 -0.00059051 6.7605e+05 2024-05-08 17:03:01,211 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.153657 Performance: 61.214 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 17:03:23,940 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 90.537 -23770 9923 -33693 -33693 -0.00062861 -0.00068575 -0.0002143 6.7631e+05 2024-05-08 17:03:39,590 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.172267 Performance: 61.206 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 17:04:03,281 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 89.835 -23953 9846 -33799 -33799 -0.00038097 -0.00041907 -0.00076195 6.7652e+05 2024-05-08 17:04:18,843 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.135798 Performance: 61.198 ns/day 0.392 hours/ns 3.542 steps/s 2024-05-08 17:04:35,639 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 89.857 -23851 9848.5 -33699 -33699 -0.0007048 -0.00080005 -0.00084767 6.7675e+05 2024-05-08 17:04:51,159 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.153611 Performance: 61.195 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 17:05:02,993 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 89.998 -23847 9863.9 -33711 -33711 -0.00051431 -0.00056194 -0.00038097 6.77e+05 2024-05-08 17:05:18,888 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.163228 Performance: 61.195 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 17:05:50,965 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 89.713 -24043 9832.7 -33876 -33876 -0.00060956 -0.00040002 -0.00041907 6.7722e+05 2024-05-08 17:06:07,079 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.155431 Performance: 61.180 ns/day 0.392 hours/ns 3.541 steps/s 2024-05-08 17:06:20,883 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 88.838 -23856 9736.7 -33593 -33593 -0.00038097 -0.00072385 -0.00030478 6.775e+05 2024-05-08 17:06:36,331 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.164810 Performance: 61.180 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:06:51,457 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 91.196 -23932 9995.2 -33927 -33927 -7.6195e-05 -0.00053336 -0.00049527 6.777e+05 2024-05-08 17:07:06,727 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.156465 Performance: 61.178 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:07:29,738 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 90.441 -23942 9912.4 -33854 -33854 -0.00060956 -0.00030478 7.6195e-05 6.7795e+05 2024-05-08 17:07:48,813 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.147881 Performance: 61.168 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:08:05,543 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 88.508 -24001 9700.6 -33702 -33702 -0.00020954 -0.00067623 -0.00011429 6.7817e+05 2024-05-08 17:08:21,043 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.158372 Performance: 61.165 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:08:29,651 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 90.177 -23862 9883.5 -33745 -33745 -0.00072385 -0.00050003 -0.00044764 6.784e+05 2024-05-08 17:08:45,077 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.167050 Performance: 61.168 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:08:54,636 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 89.247 -23839 9781.6 -33620 -33620 -0.00038097 -0.00045717 -0.00015239 6.7864e+05 2024-05-08 17:09:11,565 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.164909 Performance: 61.169 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:09:21,201 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 89.32 -23958 9789.6 -33748 -33748 -0.00083814 -0.00071433 -0.00030478 6.7882e+05 2024-05-08 17:09:37,287 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.160391 Performance: 61.171 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:09:54,529 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 90.959 -23655 9969.2 -33624 -33624 -0.00068575 -0.00038097 -0.00068575 6.7909e+05 2024-05-08 17:10:09,623 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.146627 Performance: 61.168 ns/day 0.392 hours/ns 3.540 steps/s 2024-05-08 17:10:48,026 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 90.631 -23662 9933.2 -33595 -33595 -0.00028573 -0.00047622 -0.00053336 6.7927e+05 2024-05-08 17:11:03,841 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.148563 Performance: 61.149 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:11:28,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 91.17 -23746 9992.3 -33738 -33738 -0.00050479 -0.00077147 -0.00057146 6.7947e+05 2024-05-08 17:11:42,916 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.151936 Performance: 61.141 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:11:50,610 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 90.886 -23661 9961.3 -33622 -33622 -0.00011429 -0.00043812 -0.00064766 6.7968e+05 2024-05-08 17:12:05,747 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.158339 Performance: 61.145 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:12:12,636 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 90.045 -23871 9869.1 -33740 -33740 -0.00013334 -0.00041907 -0.00044764 6.799e+05 2024-05-08 17:12:28,290 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.137142 Performance: 61.149 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:12:36,881 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 92.181 -23529 10103 -33632 -33632 -0.00045717 -0.00055241 -0.00064766 6.8012e+05 2024-05-08 17:12:51,879 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.134084 Performance: 61.152 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:13:01,703 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 90.791 -23728 9950.8 -33678 -33678 -0.00049527 -0.00057146 -5.7146e-05 6.8039e+05 2024-05-08 17:13:17,084 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.142072 Performance: 61.155 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:13:26,140 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 91.081 -23832 9982.6 -33814 -33814 -0.00030478 -0.00079052 -0.00047622 6.8059e+05 2024-05-08 17:13:41,300 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.152658 Performance: 61.158 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:13:55,546 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 88.851 -23860 9738.2 -33598 -33598 -0.00036193 -0.00024763 -0.00038097 6.8085e+05 2024-05-08 17:14:20,446 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.156028 Performance: 61.150 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:14:39,624 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 90.375 -23711 9905.2 -33616 -33616 -0.00041907 -0.00053336 -0.00044764 6.8106e+05 2024-05-08 17:14:54,954 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.157666 Performance: 61.145 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:15:02,921 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 89.65 -23822 9825.7 -33648 -33648 -0.00038097 -0.00045717 -0.00049527 6.8131e+05 2024-05-08 17:15:18,289 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.159089 Performance: 61.149 ns/day 0.392 hours/ns 3.539 steps/s 2024-05-08 17:15:34,872 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 89.767 -23783 9838.6 -33622 -33622 -0.00054765 -0.00049527 -0.00055241 6.8151e+05 2024-05-08 17:15:50,726 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.148078 Performance: 61.146 ns/day 0.393 hours/ns 3.539 steps/s 2024-05-08 17:16:13,081 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 89.673 -23637 9828.2 -33465 -33465 -0.00064766 -0.00045717 -0.00060956 6.8178e+05 2024-05-08 17:16:28,976 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.153193 Performance: 61.138 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:16:43,779 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 89.466 -23817 9805.6 -33623 -33623 -0.00057146 -0.00055241 -6.667e-05 6.8195e+05 2024-05-08 17:16:59,249 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.141272 Performance: 61.137 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:17:12,931 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 90.581 -23662 9927.7 -33590 -33590 -0.00038097 -0.00037145 -0.00064766 6.8223e+05 2024-05-08 17:17:28,352 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.158571 Performance: 61.136 ns/day 0.393 hours/ns 3.538 steps/s 2024-05-08 17:18:07,616 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 89.163 -23821 9772.4 -33593 -33593 -0.00040002 -0.00034288 -0.00041907 6.8242e+05 2024-05-08 17:18:39,303 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.155887 Performance: 61.105 ns/day 0.393 hours/ns 3.536 steps/s 2024-05-08 17:18:53,382 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 89.644 -23855 9825.1 -33681 -33681 -7.6195e-05 -0.00045717 -0.00030002 6.8265e+05 2024-05-08 17:19:09,924 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.152463 Performance: 61.103 ns/day 0.393 hours/ns 3.536 steps/s 2024-05-08 17:19:42,477 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 89.377 -23839 9795.8 -33635 -33635 -0.00025716 -0.00053336 0 6.8286e+05 2024-05-08 17:19:58,677 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.155692 Performance: 61.088 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 17:20:27,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 90.113 -23796 9876.4 -33673 -33673 -0.00040002 -0.00028573 -0.00032383 6.8309e+05 2024-05-08 17:20:42,539 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.159468 Performance: 61.076 ns/day 0.393 hours/ns 3.535 steps/s 2024-05-08 17:21:31,717 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 90.198 -23583 9885.8 -33469 -33469 1.9049e-05 -0.00022858 -0.00053336 6.8338e+05 2024-05-08 17:21:49,453 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.156259 Performance: 61.048 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 17:22:01,255 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 90.977 -23816 9971.2 -33787 -33787 -0.00022858 -0.00037145 -0.00032383 6.8362e+05 2024-05-08 17:22:16,762 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.163531 Performance: 61.049 ns/day 0.393 hours/ns 3.533 steps/s 2024-05-08 17:23:16,633 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 88.112 -24192 9657.2 -33849 -33849 -0.00041907 -0.00041907 -0.00047622 6.8382e+05 2024-05-08 17:23:32,031 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.158401 Performance: 61.014 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:23:41,934 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 90.886 -23734 9961.2 -33695 -33695 -0.00045717 -0.00049527 -0.0006667 6.8406e+05 2024-05-08 17:23:57,494 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.166113 Performance: 61.016 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:24:05,161 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 90.884 -23932 9961 -33893 -33893 -0.00053336 -0.00043812 -0.00057146 6.8428e+05 2024-05-08 17:24:20,869 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.155978 Performance: 61.020 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:24:35,780 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 90.486 -23850 9917.4 -33767 -33767 -0.00051431 -0.00060956 0.0003524 6.8449e+05 2024-05-08 17:24:51,504 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.152316 Performance: 61.018 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:25:04,487 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 88.922 -23907 9745.9 -33653 -33653 -0.00041907 -0.00018096 -0.00032383 6.8472e+05 2024-05-08 17:25:20,253 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.153949 Performance: 61.018 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:25:33,262 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 90.52 -23726 9921.1 -33648 -33648 -0.00051431 -0.00060956 -0.0006048 6.8497e+05 2024-05-08 17:25:48,642 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.173931 Performance: 61.018 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:26:15,547 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 90.291 -23940 9896.1 -33836 -33836 -0.00030478 -0.00024763 -0.00064766 6.8514e+05 2024-05-08 17:26:31,337 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.161816 Performance: 61.007 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:26:39,096 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 89.376 -24047 9795.7 -33843 -33843 -0.00026668 -0.00037145 -0.00043812 6.8534e+05 2024-05-08 17:26:56,061 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.159319 Performance: 61.010 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:27:11,578 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 90.768 -23921 9948.3 -33869 -33869 -0.00057146 -0.00021906 -0.00057146 6.8557e+05 2024-05-08 17:27:27,029 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.160116 Performance: 61.008 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:27:35,409 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 89.767 -23732 9838.6 -33570 -33570 -0.00059051 -0.00049527 -5.7146e-05 6.8591e+05 2024-05-08 17:27:51,309 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.157744 Performance: 61.011 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:28:03,006 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 88.984 -23786 9752.7 -33539 -33539 -0.00061908 -0.00053336 -0.00050479 6.8614e+05 2024-05-08 17:28:19,771 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.152299 Performance: 61.011 ns/day 0.393 hours/ns 3.531 steps/s 2024-05-08 17:28:41,510 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 89.651 -23904 9825.9 -33730 -33730 -0.00040002 -0.00019049 -0.00064766 6.8638e+05 2024-05-08 17:28:57,034 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.165175 Performance: 61.004 ns/day 0.393 hours/ns 3.530 steps/s 2024-05-08 17:29:39,840 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 90.508 -23773 9919.8 -33693 -33693 -0.00052384 -0.00063813 -0.00061908 6.8658e+05 2024-05-08 17:29:55,765 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.169633 Performance: 60.982 ns/day 0.394 hours/ns 3.529 steps/s 2024-05-08 17:30:27,111 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 91.887 -23443 10071 -33514 -33514 -0.00040955 -0.00060003 -0.00057146 6.8691e+05 2024-05-08 17:30:47,929 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.171426 Performance: 60.965 ns/day 0.394 hours/ns 3.528 steps/s 2024-05-08 17:31:22,337 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 89.553 -24065 9815.2 -33880 -33880 -0.00045717 -0.00037145 -0.00060956 6.871e+05 2024-05-08 17:31:37,705 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.142055 Performance: 60.949 ns/day 0.394 hours/ns 3.527 steps/s 2024-05-08 17:32:27,534 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 91.503 -23723 10029 -33752 -33752 -0.00015239 -0.00040002 -0.00072385 6.8736e+05 2024-05-08 17:32:43,158 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.162216 Performance: 60.922 ns/day 0.394 hours/ns 3.526 steps/s 2024-05-08 17:33:02,790 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 90.739 -23774 9945.1 -33720 -33720 -0.0004286 -0.00048574 -0.00026668 6.8761e+05 2024-05-08 17:33:24,343 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.154108 Performance: 60.913 ns/day 0.394 hours/ns 3.525 steps/s 2024-05-08 17:34:06,941 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 89.145 -23881 9770.5 -33651 -33651 -0.00053336 -0.00041907 -0.00022858 6.8785e+05 2024-05-08 17:34:22,650 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.156854 Performance: 60.891 ns/day 0.394 hours/ns 3.524 steps/s 2024-05-08 17:34:31,956 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 90.742 -23664 9945.5 -33609 -33609 -0.00076195 -0.00026668 -0.00049527 6.8809e+05 2024-05-08 17:34:47,947 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.158737 Performance: 60.893 ns/day 0.394 hours/ns 3.524 steps/s 2024-05-08 17:35:42,995 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 91.05 -23747 9979.2 -33726 -33726 -0.00045717 1.9049e-05 -0.00072385 6.8831e+05 2024-05-08 17:35:58,771 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.156843 Performance: 60.863 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 17:36:25,871 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 90.2 -23755 9886 -33641 -33641 -0.00047622 -0.00022858 -0.00059051 6.8859e+05 2024-05-08 17:36:41,245 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.164845 Performance: 60.852 ns/day 0.394 hours/ns 3.522 steps/s 2024-05-08 17:37:03,451 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 90.655 -23749 9935.9 -33685 -33685 -0.0006929 -1.9049e-05 -0.00064766 6.8887e+05 2024-05-08 17:37:18,493 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.155864 Performance: 60.846 ns/day 0.394 hours/ns 3.521 steps/s 2024-05-08 17:38:00,501 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 90.183 -23944 9884.2 -33828 -33828 -0.00036193 -0.00060956 -0.00036193 6.8908e+05 2024-05-08 17:38:18,595 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.155651 Performance: 60.823 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 17:38:33,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 90.699 -23783 9940.7 -33724 -33724 -0.00060956 -0.00057146 -0.0003024 6.8936e+05 2024-05-08 17:38:50,391 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.147112 Performance: 60.821 ns/day 0.395 hours/ns 3.520 steps/s 2024-05-08 17:39:24,678 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 90.047 -23832 9869.3 -33702 -33702 -0.00019049 -0.00028573 -0.00056194 6.8962e+05 2024-05-08 17:39:42,273 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.147991 Performance: 60.804 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:39:51,800 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 91.002 -23712 9973.9 -33686 -33686 -0.00029525 -0.00041907 -0.00041907 6.8987e+05 2024-05-08 17:40:06,758 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.148355 Performance: 60.806 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:40:19,723 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 90.285 -23863 9895.4 -33759 -33759 -0.00027859 -0.00064766 -0.00041907 6.9007e+05 2024-05-08 17:40:34,958 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.165398 Performance: 60.807 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:40:48,750 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 90.802 -23982 9952 -33934 -33934 -0.00022858 -0.00030478 -0.00062861 6.903e+05 2024-05-08 17:41:04,677 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.149575 Performance: 60.806 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:41:15,581 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 88.984 -24205 9752.8 -33958 -33958 -0.00048098 -6.667e-05 -0.00041907 6.9051e+05 2024-05-08 17:41:31,526 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.138010 Performance: 60.807 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:41:51,547 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 90.813 -24117 9953.2 -34070 -34070 0.00016191 -0.0006667 -0.00028573 6.9077e+05 2024-05-08 17:42:07,101 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.163071 Performance: 60.802 ns/day 0.395 hours/ns 3.519 steps/s 2024-05-08 17:42:18,381 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 90.069 -23689 9871.6 -33561 -33561 -0.00079052 -0.00040002 -0.00051431 6.9106e+05 2024-05-08 17:42:40,155 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.148956 Performance: 60.798 ns/day 0.395 hours/ns 3.518 steps/s 2024-05-08 17:42:54,672 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 89.2 -24212 9776.5 -33989 -33989 6.667e-05 -0.00026668 -0.00045717 6.9127e+05 2024-05-08 17:43:09,964 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.161269 Performance: 60.797 ns/day 0.395 hours/ns 3.518 steps/s 2024-05-08 17:43:41,265 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 89.987 -23962 9862.7 -33824 -33824 -0.00029525 -0.0003143 -0.00030478 6.9152e+05 2024-05-08 17:43:56,431 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.158756 Performance: 60.784 ns/day 0.395 hours/ns 3.518 steps/s 2024-05-08 17:44:29,183 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 90.804 -23988 9952.2 -33940 -33940 -2.8573e-05 -9.5243e-05 -0.00023335 6.9172e+05 2024-05-08 17:44:44,390 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.167146 Performance: 60.770 ns/day 0.395 hours/ns 3.517 steps/s 2024-05-08 17:45:04,755 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 89.524 -23894 9811.9 -33706 -33706 -0.00062861 -0.00060956 -9.5243e-05 6.9197e+05 2024-05-08 17:45:21,247 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.150150 Performance: 60.764 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 17:45:59,343 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 91.738 -23654 10055 -33708 -33708 -0.00019049 -0.00038097 -0.00030478 6.9221e+05 2024-05-08 17:46:15,591 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.160617 Performance: 60.746 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:46:28,032 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 89.303 -23906 9787.8 -33694 -33694 -0.00032383 -0.00049527 -0.0004286 6.9246e+05 2024-05-08 17:46:43,936 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.151481 Performance: 60.746 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:46:54,017 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 91.023 -23925 9976.2 -33902 -33902 -0.00040955 -0.00068575 -0.00080005 6.9262e+05 2024-05-08 17:47:09,645 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.147836 Performance: 60.748 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:47:19,260 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 90.265 -23812 9893.1 -33705 -33705 -0.00030478 -0.00077147 -0.00076195 6.929e+05 2024-05-08 17:47:34,261 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.157110 Performance: 60.750 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 17:47:49,135 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 89.697 -23912 9830.9 -33743 -33743 -0.00029525 -0.00029525 -0.0005286 6.9315e+05 2024-05-08 17:48:04,269 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.153494 Performance: 60.749 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 17:48:17,988 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 87.55 -24011 9595.6 -33607 -33607 -0.00072385 -0.00038097 -0.00038097 6.9339e+05 2024-05-08 17:48:32,851 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.152392 Performance: 60.749 ns/day 0.395 hours/ns 3.516 steps/s 2024-05-08 17:48:41,116 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 90.046 -23875 9869.2 -33745 -33745 -0.00043812 -0.0003143 -0.00049527 6.9363e+05 2024-05-08 17:49:24,297 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.167636 Performance: 60.733 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:49:36,856 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 90.327 -23856 9900 -33756 -33756 -0.00053336 -0.00026668 -0.00026668 6.9385e+05 2024-05-08 17:49:52,658 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.158508 Performance: 60.733 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:50:06,191 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 91.368 -23674 10014 -33688 -33688 -0.00076195 -0.00030478 -0.00064766 6.9409e+05 2024-05-08 17:50:22,360 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.150055 Performance: 60.732 ns/day 0.395 hours/ns 3.515 steps/s 2024-05-08 17:50:38,691 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 90.764 -23648 9947.9 -33596 -33596 -0.00059051 -0.00057146 -0.00011429 6.9435e+05 2024-05-08 17:50:54,148 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.152745 Performance: 60.729 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:51:16,127 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 90.578 -24019 9927.5 -33947 -33947 -0.00053336 -0.00040002 -0.00068575 6.9453e+05 2024-05-08 17:51:35,161 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.144056 Performance: 60.720 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:51:49,941 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 89.69 -24109 9830.1 -33939 -33939 -0.00049527 -0.00049527 -0.00045717 6.9471e+05 2024-05-08 17:52:06,288 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.153827 Performance: 60.718 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:52:12,304 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 90.118 -24002 9877.1 -33879 -33879 -0.00030478 -0.00028573 -6.1908e-05 6.9495e+05 2024-05-08 17:52:26,954 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.159280 Performance: 60.724 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:52:43,851 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 89.951 -24028 9858.7 -33887 -33887 -0.00056194 -0.00036193 -0.00015239 6.9517e+05 2024-05-08 17:52:59,086 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.158475 Performance: 60.721 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:53:07,601 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 90.054 -23969 9870.1 -33839 -33839 -0.00045717 -0.00038097 -0.00057146 6.9538e+05 2024-05-08 17:53:28,215 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.145535 Performance: 60.721 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:53:45,031 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 89.123 -24052 9768 -33821 -33821 -0.00038097 -0.00041907 -0.00058099 6.9562e+05 2024-05-08 17:54:01,084 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.158256 Performance: 60.718 ns/day 0.395 hours/ns 3.514 steps/s 2024-05-08 17:54:23,684 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 90.07 -23864 9871.8 -33736 -33736 -0.00041907 -0.00053336 -0.00087624 6.9588e+05 2024-05-08 17:54:39,492 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.150922 Performance: 60.711 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:54:49,958 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 88.893 -23985 9742.8 -33728 -33728 -0.00059051 -0.00013334 -0.00024763 6.9609e+05 2024-05-08 17:55:05,657 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.148754 Performance: 60.712 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:55:17,812 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 91.374 -23736 10015 -33751 -33751 -0.00050479 -0.00043812 -0.00079052 6.963e+05 2024-05-08 17:55:33,305 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.163169 Performance: 60.713 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:55:52,289 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 89.505 -24141 9809.9 -33951 -33951 -0.00047622 -0.00047622 -0.00018096 6.9656e+05 2024-05-08 17:56:08,192 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.146123 Performance: 60.708 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:56:24,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 90.34 -23835 9901.4 -33736 -33736 -0.00038097 -0.00026668 -0.0004905 6.9681e+05 2024-05-08 17:56:39,337 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.149702 Performance: 60.706 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:57:00,163 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 90.48 -23982 9916.7 -33899 -33899 -0.00061432 -0.00017144 -0.00040002 6.9703e+05 2024-05-08 17:57:15,909 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.180692 Performance: 60.701 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:57:31,500 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 90.746 -23975 9945.9 -33921 -33921 -0.00049527 -0.00032383 -0.00060956 6.9726e+05 2024-05-08 17:57:47,243 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.159247 Performance: 60.699 ns/day 0.395 hours/ns 3.513 steps/s 2024-05-08 17:58:07,824 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 89.738 -24072 9835.4 -33908 -33908 -0.00052384 -0.00052384 -0.00083814 6.975e+05 2024-05-08 17:58:23,575 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.154399 Performance: 60.693 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 17:58:43,108 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 88.854 -23962 9738.5 -33701 -33701 -0.00076195 -0.00051431 -0.00064766 6.9776e+05 2024-05-08 17:58:58,748 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.158060 Performance: 60.688 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 17:59:12,764 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 90.775 -23925 9949 -33874 -33874 -0.00019049 -0.00034288 -0.00079052 6.9801e+05 2024-05-08 17:59:29,070 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.164858 Performance: 60.687 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 17:59:35,728 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 90.212 -23929 9887.3 -33817 -33817 -0.00046669 -0.00034288 -0.00059051 6.9825e+05 2024-05-08 17:59:51,163 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.158038 Performance: 60.691 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 18:00:11,423 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 90.796 -23913 9951.3 -33864 -33864 -0.00053336 -0.00041907 -0.00045717 6.9849e+05 2024-05-08 18:00:27,088 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.160678 Performance: 60.686 ns/day 0.395 hours/ns 3.512 steps/s 2024-05-08 18:00:46,899 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 90.154 -23760 9881 -33641 -33641 -7.6195e-05 -0.00012858 -0.00045717 6.9873e+05 2024-05-08 18:01:00,816 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.144694 Performance: 60.682 ns/day 0.396 hours/ns 3.512 steps/s 2024-05-08 18:01:21,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 88.21 -24217 9667.9 -33885 -33885 -0.00045717 -0.00013334 -0.00055241 6.9896e+05 2024-05-08 18:01:36,878 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.146465 Performance: 60.677 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:02:02,340 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 89.232 -24053 9779.9 -33833 -33833 -0.00038097 -0.00055717 -0.00076195 6.9918e+05 2024-05-08 18:02:22,600 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.151520 Performance: 60.665 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:02:32,720 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 89.431 -23775 9801.8 -33577 -33577 -0.00057146 -0.00038097 -0.00060956 6.9949e+05 2024-05-08 18:02:48,266 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.151820 Performance: 60.667 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:02:59,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 90.223 -23796 9888.5 -33685 -33685 -0.00043812 -0.00030478 -0.0007429 6.9969e+05 2024-05-08 18:03:15,410 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.155946 Performance: 60.668 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:03:28,653 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 89.059 -24067 9761 -33828 -33828 -0.00060956 -0.00053336 -0.0006667 6.9989e+05 2024-05-08 18:03:44,581 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.155837 Performance: 60.667 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:04:02,109 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 90.123 -23829 9877.6 -33706 -33706 -0.00053336 -0.00043812 -0.00057146 7.0015e+05 2024-05-08 18:04:17,118 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.158672 Performance: 60.664 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:04:34,936 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 89.884 -23725 9851.3 -33577 -33577 -0.00075242 -0.00038097 -0.00045717 7.0041e+05 2024-05-08 18:04:50,511 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.145622 Performance: 60.661 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:05:00,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 89.792 -23979 9841.3 -33820 -33820 -0.00057146 -0.00041907 -0.00051431 7.0066e+05 2024-05-08 18:05:17,335 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.153382 Performance: 60.662 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:05:28,834 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 90.598 -23889 9929.6 -33818 -33818 -0.00034288 -0.00049527 -0.00062861 7.0093e+05 2024-05-08 18:05:43,594 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.148516 Performance: 60.664 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:05:54,155 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 89.979 -23783 9861.8 -33645 -33645 -0.00019049 -0.00045717 -0.00045717 7.0115e+05 2024-05-08 18:06:09,014 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.149291 Performance: 60.666 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:06:24,563 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 89.565 -23988 9816.4 -33805 -33805 -7.6195e-05 -0.00057146 -0.00060956 7.0134e+05 2024-05-08 18:06:40,155 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.151486 Performance: 60.664 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:06:54,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 90.415 -23691 9909.6 -33601 -33601 -0.00051431 -0.00040955 -0.00051431 7.0155e+05 2024-05-08 18:07:09,729 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.157971 Performance: 60.663 ns/day 0.396 hours/ns 3.511 steps/s 2024-05-08 18:07:26,615 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 90.444 -23660 9912.8 -33573 -33573 -0.00057146 -0.00036193 -0.0003524 7.0181e+05 2024-05-08 18:07:42,683 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.156974 Performance: 60.660 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:07:57,605 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 89.4 -23984 9798.4 -33783 -33783 -0.00038097 -0.00032383 -0.00057146 7.0197e+05 2024-05-08 18:08:14,241 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.137988 Performance: 60.658 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:08:26,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 88.63 -24028 9713.9 -33742 -33742 -0.00028573 -0.00019049 -0.00068575 7.0221e+05 2024-05-08 18:08:42,188 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.163506 Performance: 60.658 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:09:02,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 90.818 -23802 9953.8 -33756 -33756 -0.00038097 -0.00051431 -0.00057146 7.0242e+05 2024-05-08 18:09:20,188 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.138298 Performance: 60.652 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:09:38,572 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 89.87 -23788 9849.9 -33638 -33638 -0.00028573 -0.00040002 -0.00076195 7.0266e+05 2024-05-08 18:09:53,203 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.153324 Performance: 60.648 ns/day 0.396 hours/ns 3.510 steps/s 2024-05-08 18:10:12,628 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 91.287 -23784 10005 -33789 -33789 -0.00055241 -0.00032383 -0.0003905 7.0286e+05 2024-05-08 18:10:28,542 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.150424 Performance: 60.644 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:11:00,137 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 89.342 -24004 9792 -33796 -33796 -0.00041907 -0.00028573 -0.00032383 7.0308e+05 2024-05-08 18:11:16,092 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.151308 Performance: 60.630 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:11:27,149 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 90.618 -23894 9931.8 -33826 -33826 -0.00040955 -0.00026668 -0.00076195 7.0336e+05 2024-05-08 18:11:43,041 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.155804 Performance: 60.631 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:11:54,111 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 91.628 -23862 10043 -33904 -33904 -0.00026668 -0.00047622 -0.00038097 7.0358e+05 2024-05-08 18:12:09,929 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.163226 Performance: 60.632 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:12:17,634 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 89.51 -23892 9810.4 -33702 -33702 -0.00041907 -0.00041431 -0.00068575 7.0383e+05 2024-05-08 18:12:33,276 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.155919 Performance: 60.636 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:12:46,806 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 88.891 -24085 9742.5 -33828 -33828 -0.00032383 -0.00036193 -0.0007048 7.0409e+05 2024-05-08 18:13:02,733 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.153020 Performance: 60.635 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:13:11,809 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 89.889 -24095 9851.9 -33947 -33947 -0.00049527 -0.00051431 -0.00055241 7.0431e+05 2024-05-08 18:13:27,807 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.151315 Performance: 60.638 ns/day 0.396 hours/ns 3.509 steps/s 2024-05-08 18:14:00,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 89.908 -23899 9854.1 -33753 -33753 -0.00019049 -0.00038097 -0.00051431 7.0461e+05 2024-05-08 18:14:15,841 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.205236 Performance: 60.624 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:14:29,830 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 90.278 -24026 9894.5 -33921 -33921 -0.00038097 -0.00053336 -0.00072385 7.0478e+05 2024-05-08 18:14:48,895 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.150989 Performance: 60.621 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:15:06,090 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 89.698 -24180 9831 -34011 -34011 -0.00040002 -0.00051431 -0.00044764 7.0504e+05 2024-05-08 18:15:21,250 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.158737 Performance: 60.618 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:15:35,544 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 91.249 -23814 10001 -33815 -33815 -0.00045717 -0.00026668 -0.00034288 7.0528e+05 2024-05-08 18:15:51,004 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.153995 Performance: 60.617 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:16:04,047 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 90.401 -24017 9908.1 -33925 -33925 -0.00062861 -0.00049527 -0.00067623 7.0553e+05 2024-05-08 18:16:19,946 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.151362 Performance: 60.617 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:16:31,570 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 88.327 -24214 9680.8 -33895 -33895 -0.00026668 -0.00032383 -0.00073337 7.0576e+05 2024-05-08 18:16:46,368 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.142335 Performance: 60.618 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:16:55,825 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 89.004 -23826 9754.9 -33581 -33581 -0.00041907 -0.00022858 -0.000781 7.06e+05 2024-05-08 18:17:11,488 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.155684 Performance: 60.621 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:17:24,716 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 88.962 -23941 9750.4 -33692 -33692 -0.00080005 -0.00089529 -0.00037145 7.0625e+05 2024-05-08 18:17:39,865 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.154509 Performance: 60.621 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:17:49,126 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 90.286 -23845 9895.4 -33740 -33740 -9.5243e-05 -0.00022858 -0.00034288 7.0647e+05 2024-05-08 18:18:05,791 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.182036 Performance: 60.623 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:18:16,790 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 89.275 -23785 9784.7 -33569 -33569 -0.00013334 -0.00028573 -0.00060956 7.0674e+05 2024-05-08 18:18:32,549 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.157617 Performance: 60.624 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:18:43,990 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 89.251 -23860 9782 -33642 -33642 -0.00042383 -0.00020954 -0.00051431 7.0703e+05 2024-05-08 18:18:59,660 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.138694 Performance: 60.625 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:19:19,665 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 88.947 -23840 9748.8 -33589 -33589 -0.00041907 -0.00038097 -0.00059051 7.0729e+05 2024-05-08 18:19:34,612 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.162724 Performance: 60.620 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:19:51,118 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 90.872 -23546 9959.6 -33506 -33506 -0.00068575 -0.00017144 -0.00046669 7.0751e+05 2024-05-08 18:20:06,811 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.152491 Performance: 60.618 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:20:18,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 89.572 -23748 9817.2 -33566 -33566 -0.00055241 -0.00027144 -0.00076195 7.077e+05 2024-05-08 18:20:33,630 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.141106 Performance: 60.619 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:20:47,766 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 90.081 -23678 9873 -33551 -33551 -0.00071909 -0.00060003 -0.0007429 7.0796e+05 2024-05-08 18:21:03,209 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.155678 Performance: 60.618 ns/day 0.396 hours/ns 3.508 steps/s 2024-05-08 18:21:45,094 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 89.665 -23937 9827.4 -33764 -33764 -0.00068575 -0.00015239 -0.00057146 7.0817e+05 2024-05-08 18:22:00,327 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.150052 Performance: 60.598 ns/day 0.396 hours/ns 3.507 steps/s 2024-05-08 18:22:19,045 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 89.644 -24019 9825.1 -33844 -33844 -0.00041907 -0.00026668 -0.00076195 7.0839e+05 2024-05-08 18:22:41,254 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.163647 Performance: 60.589 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 18:22:54,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 90.232 -23934 9889.6 -33823 -33823 -0.00022858 -0.00034288 -0.00064766 7.0868e+05 2024-05-08 18:23:10,420 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.150373 Performance: 60.589 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 18:23:31,264 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 91.347 -23804 10012 -33816 -33816 -0.00041431 -0.00048574 -0.00043812 7.0891e+05 2024-05-08 18:23:47,027 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.153879 Performance: 60.583 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 18:24:04,284 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 91.081 -23645 9982.6 -33627 -33627 -0.00040955 -0.00049527 -0.0007429 7.0914e+05 2024-05-08 18:24:19,865 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.146060 Performance: 60.580 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 18:24:31,790 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 89.444 -23771 9803.2 -33574 -33574 -0.00043812 5.7146e-05 -0.00060956 7.0939e+05 2024-05-08 18:24:47,650 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.155419 Performance: 60.581 ns/day 0.396 hours/ns 3.506 steps/s 2024-05-08 18:25:11,131 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 91.142 -23997 9989.3 -33987 -33987 -0.00023811 -0.00032383 -0.00057146 7.0957e+05 2024-05-08 18:25:26,557 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.156696 Performance: 60.574 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:25:46,208 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 89.656 -23886 9826.4 -33712 -33712 -0.00041907 -0.00041907 -0.00028573 7.0987e+05 2024-05-08 18:26:01,497 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.162468 Performance: 60.569 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:26:11,447 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 88.724 -23935 9724.2 -33659 -33659 -0.00032383 -0.00048574 -0.00050479 7.1012e+05 2024-05-08 18:26:26,212 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.153240 Performance: 60.572 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:26:46,276 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 89.165 -23996 9772.6 -33769 -33769 -0.00049527 -0.00045717 -0.00068575 7.1037e+05 2024-05-08 18:27:03,116 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.154952 Performance: 60.566 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:27:17,864 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 90.138 -23744 9879.2 -33623 -33623 -0.00045717 -0.00047622 -0.00060956 7.106e+05 2024-05-08 18:27:36,598 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.158465 Performance: 60.563 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:27:44,706 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 90.68 -23790 9938.7 -33728 -33728 -0.00030478 -0.00038097 -0.00050479 7.1085e+05 2024-05-08 18:28:00,376 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.170142 Performance: 60.566 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:28:07,075 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 89.312 -24113 9788.7 -33901 -33901 -0.00049527 -0.00079052 -0.00041907 7.1109e+05 2024-05-08 18:28:22,693 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.165905 Performance: 60.570 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:28:51,274 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 91.042 -23606 9978.3 -33585 -33585 -0.00044764 -0.00043812 -0.00047622 7.1136e+05 2024-05-08 18:29:06,996 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.165318 Performance: 60.559 ns/day 0.396 hours/ns 3.505 steps/s 2024-05-08 18:29:44,166 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 90.52 -23848 9921.1 -33769 -33769 -0.00029525 -0.00032383 -0.00045717 7.1152e+05 2024-05-08 18:29:59,497 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.160160 Performance: 60.543 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 18:30:09,745 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 90.167 -24106 9882.4 -33989 -33989 -0.00051431 -0.00058099 -0.00038097 7.1174e+05 2024-05-08 18:30:25,080 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.148741 Performance: 60.545 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 18:30:34,928 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 91.571 -23716 10036 -33752 -33752 7.6195e-05 -0.00024763 -0.00076195 7.1204e+05 2024-05-08 18:30:50,134 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.161184 Performance: 60.547 ns/day 0.396 hours/ns 3.504 steps/s 2024-05-08 18:31:15,192 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 91.965 -23608 10079 -33687 -33687 -0.00045717 -0.00050955 -0.00064766 7.1227e+05 2024-05-08 18:31:30,851 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.165071 Performance: 60.539 ns/day 0.396 hours/ns 3.503 steps/s 2024-05-08 18:31:42,004 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 90.92 -23636 9964.9 -33600 -33600 -0.0007429 -0.00030478 -0.00034288 7.1253e+05 2024-05-08 18:31:57,710 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.157061 Performance: 60.540 ns/day 0.396 hours/ns 3.503 steps/s 2024-05-08 18:32:19,946 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 90.264 -23657 9893.1 -33550 -33550 -0.00040002 -0.00047622 -0.00038097 7.1272e+05 2024-05-08 18:32:35,809 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.200722 Performance: 60.533 ns/day 0.396 hours/ns 3.503 steps/s 2024-05-08 18:33:02,239 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 90.613 -24016 9931.3 -33947 -33947 -3.8097e-05 -0.0007048 -0.00026668 7.1288e+05 2024-05-08 18:33:17,506 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.155707 Performance: 60.524 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 18:33:26,741 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 88.519 -24003 9701.7 -33704 -33704 -0.00041907 -0.00034288 -0.0004286 7.1316e+05 2024-05-08 18:33:43,283 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.154196 Performance: 60.526 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 18:33:58,793 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 90.239 -23806 9890.3 -33696 -33696 -0.00041431 -0.0006667 -0.00048574 7.1338e+05 2024-05-08 18:34:14,714 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.152820 Performance: 60.524 ns/day 0.397 hours/ns 3.503 steps/s 2024-05-08 18:34:46,390 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 91.094 -23840 9984 -33824 -33824 -0.00053336 -0.00015239 -0.00062861 7.1361e+05 2024-05-08 18:35:02,278 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.156711 Performance: 60.511 ns/day 0.397 hours/ns 3.502 steps/s 2024-05-08 18:35:11,595 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 88.718 -23941 9723.7 -33664 -33664 -0.00038097 -0.00053336 -0.00073337 7.1387e+05 2024-05-08 18:35:39,558 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.171880 Performance: 60.505 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 18:35:55,799 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 89.377 -23892 9795.9 -33688 -33688 -0.00047622 -0.00046669 -0.00022858 7.1409e+05 2024-05-08 18:36:11,632 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.156425 Performance: 60.502 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 18:36:31,725 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 89.704 -23860 9831.6 -33692 -33692 -0.00040002 -0.00030954 -7.6195e-05 7.1432e+05 2024-05-08 18:36:46,637 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.155660 Performance: 60.498 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 18:37:11,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 89.864 -23914 9849.2 -33763 -33763 -0.0005667 -0.00057146 3.8097e-05 7.1456e+05 2024-05-08 18:37:27,386 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.142916 Performance: 60.489 ns/day 0.397 hours/ns 3.501 steps/s 2024-05-08 18:37:47,321 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 89.675 -24186 9828.5 -34014 -34014 -3.8097e-05 -4.7622e-05 -0.00038097 7.1476e+05 2024-05-08 18:38:02,806 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.162972 Performance: 60.485 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 18:38:18,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 91.031 -23913 9977.1 -33890 -33890 -0.00055241 -0.00010477 -0.00029525 7.1499e+05 2024-05-08 18:38:34,261 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.152085 Performance: 60.483 ns/day 0.397 hours/ns 3.500 steps/s 2024-05-08 18:39:14,190 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 89.868 -23980 9849.7 -33830 -33830 -0.00041907 -0.00089529 -0.00072385 7.1527e+05 2024-05-08 18:39:30,969 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.136054 Performance: 60.463 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 18:39:46,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 89.501 -23924 9809.4 -33734 -33734 -0.00036193 -0.00043812 -0.00054289 7.155e+05 2024-05-08 18:40:02,756 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.170474 Performance: 60.461 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 18:40:22,221 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 90.843 -23924 9956.5 -33880 -33880 -0.00049527 -0.00060956 -0.00086672 7.1572e+05 2024-05-08 18:40:37,874 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.137868 Performance: 60.457 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 18:40:50,676 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 89.397 -24044 9798 -33842 -33842 -0.00064766 -0.00047622 -0.00072385 7.1596e+05 2024-05-08 18:41:06,193 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.137364 Performance: 60.457 ns/day 0.397 hours/ns 3.499 steps/s 2024-05-08 18:41:20,908 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 90.31 -23897 9898.1 -33795 -33795 -0.00048574 -0.00041907 -0.00045717 7.1623e+05 2024-05-08 18:41:41,960 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.157586 Performance: 60.452 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:42:10,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 90.332 -24002 9900.6 -33902 -33902 -0.00049527 -0.00056194 -0.00081909 7.1645e+05 2024-05-08 18:42:24,961 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.145229 Performance: 60.442 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:42:40,397 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 91.855 -23777 10067 -33844 -33844 -0.00045717 -0.00059051 -0.00087624 7.1669e+05 2024-05-08 18:42:55,036 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.160455 Performance: 60.441 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:43:12,234 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 88.898 -24090 9743.3 -33834 -33834 -6.667e-05 -0.00053336 -0.00040002 7.1694e+05 2024-05-08 18:43:27,111 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.153922 Performance: 60.439 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:43:38,603 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 89.721 -23964 9833.6 -33798 -33798 -0.00053336 -0.0003143 -0.00019049 7.1713e+05 2024-05-08 18:43:54,165 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.147817 Performance: 60.440 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:44:02,774 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 88.923 -23925 9746 -33671 -33671 -0.00034288 -0.00020954 -0.00038097 7.1735e+05 2024-05-08 18:44:19,404 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.153271 Performance: 60.442 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:44:28,566 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 91.392 -23782 10017 -33798 -33798 -0.0004286 -0.00026668 -0.00034288 7.1755e+05 2024-05-08 18:44:44,434 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.153106 Performance: 60.444 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:45:18,914 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 89.082 -23923 9763.5 -33687 -33687 -0.00041907 -0.00013334 -0.00051431 7.1777e+05 2024-05-08 18:45:33,769 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.153770 Performance: 60.430 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:45:47,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 88.72 -24204 9723.9 -33928 -33928 -0.00059051 -0.00049527 -0.00038097 7.18e+05 2024-05-08 18:46:02,923 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.162348 Performance: 60.430 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:46:11,584 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 89.971 -23733 9860.9 -33593 -33593 -0.00045241 -0.00028573 -0.00076195 7.1829e+05 2024-05-08 18:46:27,500 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.157034 Performance: 60.432 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:46:38,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 89.93 -23929 9856.5 -33786 -33786 -3.8097e-05 -0.00038097 -0.00024763 7.1848e+05 2024-05-08 18:46:53,448 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.151394 Performance: 60.434 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:47:00,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 90.417 -23759 9909.8 -33669 -33669 -0.00026668 -0.00060956 -0.00040002 7.187e+05 2024-05-08 18:47:15,339 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.144309 Performance: 60.439 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:47:28,637 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 89.866 -23787 9849.4 -33636 -33636 -0.0003524 -0.00030478 -0.00060956 7.1892e+05 2024-05-08 18:47:44,003 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.160546 Performance: 60.439 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:47:56,370 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 88.816 -24047 9734.3 -33781 -33781 -0.00038097 -0.00043812 -0.00059051 7.1915e+05 2024-05-08 18:48:11,276 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.163104 Performance: 60.440 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:48:18,237 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 90.534 -23885 9922.7 -33808 -33808 -0.00030478 -0.00041907 -0.00041907 7.1938e+05 2024-05-08 18:48:34,403 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.158228 Performance: 60.443 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:48:52,771 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 89.282 -24150 9785.4 -33935 -33935 -0.00030478 -0.00080005 -0.00030478 7.1955e+05 2024-05-08 18:49:08,383 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.157849 Performance: 60.440 ns/day 0.397 hours/ns 3.498 steps/s 2024-05-08 18:49:29,730 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 89.151 -24105 9771.1 -33876 -33876 -0.00040002 -0.00053336 -0.00059051 7.198e+05 2024-05-08 18:49:52,819 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.151762 Performance: 60.429 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:50:17,074 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 89.295 -24076 9786.9 -33863 -33863 -0.00055241 -0.00050955 -1.9049e-05 7.2004e+05 2024-05-08 18:50:32,974 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.145469 Performance: 60.421 ns/day 0.397 hours/ns 3.497 steps/s 2024-05-08 18:50:50,655 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 90.013 -23966 9865.5 -33831 -33831 -0.00034288 -0.00034288 -0.0007048 7.2027e+05 2024-05-08 18:51:06,100 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.162000 Performance: 60.418 ns/day 0.397 hours/ns 3.496 steps/s 2024-05-08 18:51:43,733 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 90.759 -23678 9947.3 -33625 -33625 -0.00045717 -0.00030478 -0.00081909 7.2053e+05 2024-05-08 18:51:58,590 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.146330 Performance: 60.402 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 18:52:28,304 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 88.953 -24012 9749.4 -33761 -33761 -0.00036193 -0.0006667 -0.00036669 7.2075e+05 2024-05-08 18:52:44,319 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.141641 Performance: 60.390 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 18:52:59,607 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 89.192 -23994 9775.6 -33770 -33770 -0.00038097 -0.00045717 -0.00048574 7.21e+05 2024-05-08 18:53:15,081 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.155602 Performance: 60.388 ns/day 0.397 hours/ns 3.495 steps/s 2024-05-08 18:53:37,760 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 88.425 -24083 9691.5 -33775 -33775 -0.00022858 -0.00068575 -0.00080005 7.2125e+05 2024-05-08 18:53:52,838 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.136130 Performance: 60.382 ns/day 0.397 hours/ns 3.494 steps/s 2024-05-08 18:54:18,126 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 89.792 -24061 9841.3 -33903 -33903 -0.00065718 -0.00019049 -0.0004286 7.2147e+05 2024-05-08 18:54:33,443 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.161981 Performance: 60.374 ns/day 0.398 hours/ns 3.494 steps/s 2024-05-08 18:54:43,274 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 90.93 -23841 9966 -33807 -33807 -0.00053336 -0.00041907 -0.00011429 7.217e+05 2024-05-08 18:55:00,086 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.155282 Performance: 60.375 ns/day 0.398 hours/ns 3.494 steps/s 2024-05-08 18:55:09,372 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 90.439 -23749 9912.2 -33662 -33662 -0.00041907 -0.00015239 -0.00021668 7.2194e+05 2024-05-08 18:55:24,522 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.161405 Performance: 60.378 ns/day 0.397 hours/ns 3.494 steps/s 2024-05-08 18:55:38,024 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 88.94 -24017 9747.9 -33764 -33764 -0.00036669 -0.00048574 -0.00050479 7.2215e+05 2024-05-08 18:55:53,198 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.154410 Performance: 60.378 ns/day 0.397 hours/ns 3.494 steps/s 2024-05-08 18:56:17,288 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 90.042 -23944 9868.7 -33813 -33813 -0.00052384 -0.00037621 -0.00041907 7.2239e+05 2024-05-08 18:56:32,973 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.142255 Performance: 60.371 ns/day 0.398 hours/ns 3.494 steps/s 2024-05-08 18:56:55,021 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 90.469 -23777 9915.5 -33692 -33692 -0.00034288 -0.0003524 -0.00050003 7.2267e+05 2024-05-08 18:57:10,280 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.164400 Performance: 60.365 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:57:26,854 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 90.308 -23884 9897.9 -33782 -33782 -0.00032383 -0.00026668 -0.00048574 7.229e+05 2024-05-08 18:57:43,768 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.154907 Performance: 60.361 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:57:54,066 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 89.155 -24098 9771.5 -33869 -33869 -0.00068575 -0.00041907 -0.00030478 7.2313e+05 2024-05-08 18:58:09,767 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.152631 Performance: 60.363 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:58:21,286 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 89.334 -23890 9791.2 -33681 -33681 -0.00053336 -0.00049527 -0.00030478 7.2341e+05 2024-05-08 18:58:37,088 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.146866 Performance: 60.364 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:58:55,060 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 89.096 -23880 9765.1 -33645 -33645 -0.00022858 -0.00047622 -0.00060956 7.2364e+05 2024-05-08 18:59:09,936 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.160348 Performance: 60.361 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:59:24,459 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 90.38 -23896 9905.8 -33802 -33802 -0.00038574 -0.00040002 -0.00055241 7.2387e+05 2024-05-08 18:59:41,221 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.148936 Performance: 60.359 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 18:59:55,326 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 88.922 -24145 9745.9 -33891 -33891 -0.00057146 -0.00028573 -0.00047622 7.2411e+05 2024-05-08 19:00:11,264 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.149739 Performance: 60.358 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:00:28,179 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 89.708 -23759 9832.2 -33591 -33591 -0.00037145 -0.00038097 -0.00026668 7.2433e+05 2024-05-08 19:00:43,501 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.149277 Performance: 60.356 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:01:03,966 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 89.958 -23898 9859.5 -33757 -33757 -0.00060956 9.5243e-06 -0.00038097 7.2455e+05 2024-05-08 19:01:18,675 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.158858 Performance: 60.352 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:01:23,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 89.738 -23420 9835.4 -33255 -33255 -0.00060956 -0.00053336 -0.00019049 7.2481e+05 2024-05-08 19:01:39,240 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.142187 Performance: 60.357 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:01:48,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 89.37 -23730 9795.1 -33525 -33525 -0.00026668 -0.00043812 -0.00049527 7.2502e+05 2024-05-08 19:02:03,315 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.153228 Performance: 60.360 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:02:21,619 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 90.281 -23886 9894.9 -33781 -33781 -0.00053336 -0.00030478 -0.00019049 7.2524e+05 2024-05-08 19:02:36,892 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.169032 Performance: 60.357 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:02:46,519 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 90.636 -23658 9933.8 -33591 -33591 -0.00057146 -0.00044764 -0.00016191 7.255e+05 2024-05-08 19:03:02,386 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.165624 Performance: 60.359 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:03:20,449 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 90.955 -23740 9968.8 -33708 -33708 -0.00044764 -0.00051431 -0.00015239 7.2572e+05 2024-05-08 19:03:36,384 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.166151 Performance: 60.355 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:03:48,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 89.963 -23978 9860 -33838 -33838 -0.00010477 -0.00057146 0.00015239 7.2597e+05 2024-05-08 19:04:03,585 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.148814 Performance: 60.356 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:04:24,084 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 89.324 -24132 9790 -33922 -33922 -0.00043812 -0.0003905 -0.00037145 7.2618e+05 2024-05-08 19:04:39,375 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.157106 Performance: 60.351 ns/day 0.398 hours/ns 3.493 steps/s 2024-05-08 19:05:34,969 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 89.085 -24115 9763.8 -33879 -33879 -0.00038097 -0.00051431 -0.00045717 7.2643e+05 2024-05-08 19:05:51,398 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.151742 Performance: 60.322 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:05:59,460 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 89.979 -23934 9861.9 -33795 -33795 -0.00084767 -0.00051431 -0.00060956 7.2667e+05 2024-05-08 19:06:15,153 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.152661 Performance: 60.325 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:06:25,080 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 91.362 -23667 10013 -33681 -33681 -0.00049527 -0.00025716 -0.00076195 7.2689e+05 2024-05-08 19:06:41,524 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.165246 Performance: 60.327 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:06:51,867 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 90.841 -23827 9956.2 -33783 -33783 -0.0005667 -0.00053336 -0.00016191 7.2714e+05 2024-05-08 19:07:07,642 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.151599 Performance: 60.329 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:07:20,995 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 89.81 -23862 9843.3 -33706 -33706 -0.00038097 -0.00026668 -0.00032383 7.2739e+05 2024-05-08 19:07:36,003 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.157889 Performance: 60.329 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:07:54,939 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 89.655 -23716 9826.3 -33542 -33542 -0.00053336 -0.00048574 -0.00062861 7.2763e+05 2024-05-08 19:08:10,716 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.148712 Performance: 60.325 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:08:28,978 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 91.151 -23757 9990.2 -33748 -33748 -0.00068575 -0.00066194 -0.00060956 7.2783e+05 2024-05-08 19:08:44,340 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.165442 Performance: 60.321 ns/day 0.398 hours/ns 3.491 steps/s 2024-05-08 19:09:11,029 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 91.419 -23739 10020 -33759 -33759 -0.00045717 -0.00080005 -0.00026192 7.2803e+05 2024-05-08 19:09:26,520 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.147912 Performance: 60.312 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 19:09:40,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 90.16 -23766 9881.6 -33648 -33648 -0.00027144 -0.00041907 -0.00026668 7.2826e+05 2024-05-08 19:09:55,622 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.166980 Performance: 60.312 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 19:10:23,924 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 88.963 -24077 9750.5 -33827 -33827 -8.5719e-05 -0.00083814 -0.00024763 7.2849e+05 2024-05-08 19:10:39,019 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.155564 Performance: 60.302 ns/day 0.398 hours/ns 3.490 steps/s 2024-05-08 19:11:00,574 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 90.336 -23927 9901 -33828 -33828 -0.0004905 -0.00051431 -0.00034288 7.2873e+05 2024-05-08 19:11:16,385 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.142775 Performance: 60.296 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 19:11:35,625 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 89.189 -24190 9775.2 -33965 -33965 -0.00050479 -0.00053336 -0.00038097 7.2891e+05 2024-05-08 19:11:52,572 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.159700 Performance: 60.291 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 19:12:21,233 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 90.638 -23784 9934.1 -33718 -33718 -0.00053336 -0.00060956 -0.00068575 7.2916e+05 2024-05-08 19:12:36,758 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.170834 Performance: 60.281 ns/day 0.398 hours/ns 3.488 steps/s 2024-05-08 19:12:45,055 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 91.285 -23582 10005 -33587 -33587 -0.00049527 -0.00062861 -0.00019049 7.2945e+05 2024-05-08 19:13:00,469 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.165492 Performance: 60.284 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 19:13:15,286 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 89.694 -23950 9830.6 -33780 -33780 -0.00033335 -0.00026668 -0.00024763 7.2967e+05 2024-05-08 19:13:29,641 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.156002 Performance: 60.284 ns/day 0.398 hours/ns 3.489 steps/s 2024-05-08 19:14:17,047 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 91.242 -23795 10000 -33795 -33795 -0.00040002 -0.00011429 -0.00013334 7.2987e+05 2024-05-08 19:14:32,074 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.140165 Performance: 60.261 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 19:14:40,209 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 90.675 -23917 9938.1 -33855 -33855 -0.00059051 -0.00043812 -0.00019049 7.301e+05 2024-05-08 19:14:55,946 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.137713 Performance: 60.264 ns/day 0.398 hours/ns 3.488 steps/s 2024-05-08 19:15:13,663 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 90.788 -23933 9950.5 -33883 -33883 -0.00038097 -0.00022858 -0.00082862 7.3038e+05 2024-05-08 19:15:29,194 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.158593 Performance: 60.261 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 19:16:00,565 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 89.691 -24035 9830.3 -33865 -33865 -0.00089529 -0.00057146 -0.0006667 7.3056e+05 2024-05-08 19:16:15,797 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.191912 Performance: 60.249 ns/day 0.398 hours/ns 3.487 steps/s 2024-05-08 19:16:53,851 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 90.918 -23911 9964.8 -33875 -33875 -0.00017144 -0.00069528 -0.00015239 7.3076e+05 2024-05-08 19:17:09,602 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.151605 Performance: 60.232 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:17:19,679 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 91.059 -23709 9980.2 -33689 -33689 -0.00057146 -0.00025716 -0.000781 7.3105e+05 2024-05-08 19:17:35,169 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.153176 Performance: 60.234 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:17:45,573 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 88.702 -24029 9721.8 -33751 -33751 -0.00083814 -0.00041907 -0.00076195 7.3126e+05 2024-05-08 19:18:00,897 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.151918 Performance: 60.236 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:18:14,854 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 89.23 -23928 9779.7 -33708 -33708 -0.00032383 -0.00025716 -0.00023335 7.3147e+05 2024-05-08 19:18:30,396 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.158694 Performance: 60.236 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:18:40,859 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 90.316 -23833 9898.8 -33731 -33731 -0.00032383 -7.6195e-05 -0.00062861 7.3171e+05 2024-05-08 19:18:58,392 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.155794 Performance: 60.236 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:19:17,555 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 89.246 -24023 9781.4 -33805 -33805 -0.00044764 -0.00062861 -0.00087624 7.3198e+05 2024-05-08 19:19:32,765 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.150353 Performance: 60.233 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:19:48,679 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 88.602 -24073 9710.9 -33784 -33784 -0.00075242 -0.00043812 -0.0004905 7.3219e+05 2024-05-08 19:20:03,923 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.147498 Performance: 60.231 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:20:14,031 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 90.466 -23919 9915.1 -33835 -33835 -0.00049527 -0.00045717 -0.00045717 7.3242e+05 2024-05-08 19:20:30,418 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.141096 Performance: 60.232 ns/day 0.398 hours/ns 3.486 steps/s 2024-05-08 19:20:50,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 90.933 -24117 9966.3 -34083 -34083 -0.00057146 3.8097e-05 -0.00034288 7.3259e+05 2024-05-08 19:21:06,171 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.158365 Performance: 60.228 ns/day 0.398 hours/ns 3.485 steps/s 2024-05-08 19:21:25,837 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 90.276 -23936 9894.4 -33831 -33831 -0.00022858 -0.00072385 -0.00062861 7.3285e+05 2024-05-08 19:21:41,220 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.138163 Performance: 60.223 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:22:00,353 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 88.629 -23959 9713.8 -33672 -33672 -0.00060956 -0.00026668 -0.00053336 7.3311e+05 2024-05-08 19:22:15,783 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.180138 Performance: 60.219 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:22:29,953 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 88.594 -24143 9710 -33853 -33853 -0.00060956 -0.00038097 -0.00053336 7.3335e+05 2024-05-08 19:22:45,501 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.149480 Performance: 60.219 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:22:59,379 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 90.525 -23809 9921.7 -33730 -33730 -0.00022858 -0.00025716 -0.00072385 7.3362e+05 2024-05-08 19:23:18,427 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.152580 Performance: 60.216 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:23:28,060 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 90.782 -23741 9949.9 -33691 -33691 -0.00030478 -0.00053336 -0.00091434 7.3383e+05 2024-05-08 19:23:43,082 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.137614 Performance: 60.219 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:24:07,215 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 89.21 -23886 9777.6 -33664 -33664 -0.0003524 -0.00057146 -0.0003524 7.3407e+05 2024-05-08 19:24:23,076 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.151421 Performance: 60.211 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:24:30,087 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 90.659 -23882 9936.3 -33818 -33818 1.9049e-05 -0.00034288 -0.00049527 7.3426e+05 2024-05-08 19:24:46,525 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.144093 Performance: 60.215 ns/day 0.399 hours/ns 3.485 steps/s 2024-05-08 19:25:05,851 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 90.337 -23841 9901.1 -33742 -33742 -0.00011429 -0.00047622 -0.00053336 7.3454e+05 2024-05-08 19:25:21,593 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.155410 Performance: 60.210 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:25:35,149 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 89.986 -23982 9862.5 -33844 -33844 -1.9049e-05 -0.00011429 -0.00073814 7.3478e+05 2024-05-08 19:25:53,986 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.150601 Performance: 60.208 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:26:03,256 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 89.666 -23746 9827.5 -33573 -33573 -0.00032383 -0.00076195 -0.0006667 7.3501e+05 2024-05-08 19:26:19,192 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.138340 Performance: 60.210 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:26:33,069 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 90.506 -23994 9919.5 -33913 -33913 -0.00044764 -0.00026668 -8.5719e-05 7.3526e+05 2024-05-08 19:26:48,073 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.149081 Performance: 60.210 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:27:15,611 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 90.316 -24030 9898.8 -33929 -33929 -0.00064766 -0.00040955 -0.00083814 7.3544e+05 2024-05-08 19:27:33,376 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.156360 Performance: 60.199 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:27:44,763 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 90.241 -23965 9890.5 -33856 -33856 -0.00041907 -0.0003524 -0.00065718 7.3567e+05 2024-05-08 19:27:59,324 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.183325 Performance: 60.201 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:28:10,395 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 90.229 -23819 9889.2 -33708 -33708 -0.00053336 -0.00068575 -0.00019049 7.3589e+05 2024-05-08 19:28:25,958 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.139781 Performance: 60.202 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:28:38,835 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 90.835 -23956 9955.6 -33912 -33912 0.0003905 1.9049e-05 -0.000781 7.3615e+05 2024-05-08 19:28:55,511 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.171297 Performance: 60.202 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:29:17,259 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 88.622 -24182 9713.1 -33895 -33895 -0.00040002 -0.00034288 -0.00045717 7.3634e+05 2024-05-08 19:29:32,936 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.137727 Performance: 60.196 ns/day 0.399 hours/ns 3.484 steps/s 2024-05-08 19:30:01,708 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 88.824 -24015 9735.2 -33750 -33750 1.9049e-05 -0.00038097 -0.00059051 7.3659e+05 2024-05-08 19:30:19,407 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.155670 Performance: 60.184 ns/day 0.399 hours/ns 3.483 steps/s 2024-05-08 19:30:38,563 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 91.713 -23774 10052 -33826 -33826 -0.00015239 -0.00046669 -0.00051431 7.368e+05 2024-05-08 19:30:54,148 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.149574 Performance: 60.180 ns/day 0.399 hours/ns 3.483 steps/s 2024-05-08 19:31:24,475 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 90.818 -24069 9953.8 -34023 -34023 -0.00015239 -0.00068575 -0.00072385 7.3699e+05 2024-05-08 19:31:39,787 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.142757 Performance: 60.169 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:32:03,795 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 91.261 -23889 10002 -33891 -33891 -0.00053336 -0.0007048 -0.00016191 7.3725e+05 2024-05-08 19:32:19,522 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.146916 Performance: 60.162 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:32:41,409 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 90.911 -23705 9964 -33669 -33669 -0.00036193 -0.00029525 -0.00041907 7.375e+05 2024-05-08 19:32:57,297 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.149730 Performance: 60.156 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 19:33:04,807 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 90.865 -23658 9959 -33617 -33617 -0.00046669 -0.00030478 -0.00034288 7.3776e+05 2024-05-08 19:33:20,778 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.149442 Performance: 60.159 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 19:33:30,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 89.609 -23926 9821.2 -33747 -33747 -0.00060956 0.00020954 -0.00079052 7.3798e+05 2024-05-08 19:33:45,925 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.176490 Performance: 60.162 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:34:01,236 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 90.485 -23849 9917.3 -33766 -33766 -0.00011429 -0.0007048 -0.00045717 7.3819e+05 2024-05-08 19:34:16,733 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.149537 Performance: 60.160 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 19:34:25,571 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 89.422 -23997 9800.8 -33798 -33798 -7.6195e-05 -0.00024763 -0.00048574 7.3836e+05 2024-05-08 19:34:41,036 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.159287 Performance: 60.163 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:34:51,226 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 89.695 -23747 9830.6 -33578 -33578 -0.00043812 -0.00068575 -0.00045717 7.3866e+05 2024-05-08 19:35:06,569 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.166198 Performance: 60.165 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:35:13,456 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 89.454 -24061 9804.3 -33865 -33865 -0.00068575 -0.00043812 -0.00036193 7.389e+05 2024-05-08 19:35:31,837 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.157977 Performance: 60.167 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:35:51,257 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 91.58 -23848 10037 -33885 -33885 -0.00015239 -0.0007429 -0.00013334 7.3907e+05 2024-05-08 19:36:06,271 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.133526 Performance: 60.164 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:36:14,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 91.121 -23825 9986.9 -33812 -33812 -0.00072385 -0.00057146 -0.00076195 7.3931e+05 2024-05-08 19:36:29,102 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.135595 Performance: 60.168 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:36:49,125 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 91.606 -23674 10040 -33714 -33714 -0.00047622 -0.00024763 -0.00083814 7.3957e+05 2024-05-08 19:37:05,149 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.148431 Performance: 60.163 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:37:19,659 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 90.828 -23905 9954.9 -33860 -33860 -0.00022858 7.6195e-05 -0.00043812 7.3979e+05 2024-05-08 19:37:35,314 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.144010 Performance: 60.162 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:37:50,177 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 90.102 -23971 9875.3 -33846 -33846 -0.00061908 -0.00019049 -0.0007048 7.4001e+05 2024-05-08 19:38:04,648 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.144117 Performance: 60.161 ns/day 0.399 hours/ns 3.482 steps/s 2024-05-08 19:38:29,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 90.106 -24002 9875.7 -33878 -33878 -0.00030478 -0.00053336 -0.00019049 7.4023e+05 2024-05-08 19:38:44,072 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.141515 Performance: 60.154 ns/day 0.399 hours/ns 3.481 steps/s 2024-05-08 19:39:10,288 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 88.876 -24224 9740.9 -33965 -33965 -0.00067623 -0.00060956 -7.6195e-05 7.4041e+05 2024-05-08 19:39:39,783 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.138052 Performance: 60.137 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:39:54,658 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 90.143 -24025 9879.8 -33905 -33905 -0.00068575 -0.00030478 -0.00083814 7.4067e+05 2024-05-08 19:40:09,856 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.160893 Performance: 60.136 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:40:23,297 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 90.413 -23784 9909.4 -33693 -33693 -0.00047622 -0.00063337 -0.00041907 7.4092e+05 2024-05-08 19:40:41,470 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.154912 Performance: 60.134 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:40:51,188 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 90.282 -23831 9895 -33726 -33726 -0.00062861 -0.00033335 -0.00026668 7.4116e+05 2024-05-08 19:41:06,715 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.158911 Performance: 60.136 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:41:39,068 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 91.377 -23700 10015 -33715 -33715 -0.00053336 -0.00038097 -0.0003905 7.4142e+05 2024-05-08 19:41:54,969 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.138023 Performance: 60.123 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:42:08,420 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 90.24 -23955 9890.4 -33845 -33845 -0.00045717 -0.00015239 -0.00041431 7.4161e+05 2024-05-08 19:42:23,846 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.141916 Performance: 60.123 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:42:39,717 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 89.806 -23860 9842.9 -33703 -33703 -0.00041907 -0.00057146 -0.00068575 7.4189e+05 2024-05-08 19:42:54,663 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.154930 Performance: 60.122 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:43:15,537 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 89.215 -24019 9778.1 -33797 -33797 -0.00010477 -0.00041907 -0.00045717 7.4212e+05 2024-05-08 19:43:30,304 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.157527 Performance: 60.117 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:43:40,010 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 90.993 -23917 9972.9 -33889 -33889 -0.00050003 -0.00049527 -0.00041907 7.4235e+05 2024-05-08 19:43:54,808 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.146875 Performance: 60.120 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:44:04,412 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 90.747 -23806 9946 -33752 -33752 -0.00051431 -0.0003524 -9.5243e-05 7.426e+05 2024-05-08 19:44:19,600 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.151605 Performance: 60.123 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:44:27,089 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 91.244 -23687 10000 -33688 -33688 -0.00038097 -0.00048574 -0.00058099 7.4283e+05 2024-05-08 19:44:42,227 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.154895 Performance: 60.127 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:44:53,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 89.4 -24037 9798.3 -33836 -33836 -0.00053336 -0.00034288 -0.00024763 7.4305e+05 2024-05-08 19:45:08,687 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.153224 Performance: 60.128 ns/day 0.399 hours/ns 3.480 steps/s 2024-05-08 19:45:30,536 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 89.577 -23723 9817.8 -33541 -33541 -0.00068575 -0.00056194 -0.00053336 7.4328e+05 2024-05-08 19:45:46,105 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.158561 Performance: 60.122 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:46:07,981 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 90.003 -23983 9864.4 -33848 -33848 -0.00043812 -0.00062861 -0.00072385 7.4349e+05 2024-05-08 19:46:23,215 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.153725 Performance: 60.117 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:46:48,473 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 90.201 -23970 9886.2 -33856 -33856 -0.00054289 -0.00049527 -0.00069528 7.4371e+05 2024-05-08 19:47:04,498 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.154639 Performance: 60.109 ns/day 0.399 hours/ns 3.479 steps/s 2024-05-08 19:47:57,670 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 89.885 -23986 9851.5 -33837 -33837 -0.00030478 -0.00052384 -0.00030478 7.4393e+05 2024-05-08 19:48:13,287 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.149256 Performance: 60.083 ns/day 0.399 hours/ns 3.477 steps/s 2024-05-08 19:48:58,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 90.894 -23681 9962 -33643 -33643 -0.00049527 -0.00067623 -0.00053336 7.442e+05 2024-05-08 19:49:14,901 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.146090 Performance: 60.061 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 19:49:34,031 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 89.634 -24013 9824 -33837 -33837 -0.00033811 -0.00022858 7.6195e-05 7.4441e+05 2024-05-08 19:49:49,455 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.155580 Performance: 60.057 ns/day 0.400 hours/ns 3.476 steps/s 2024-05-08 19:50:06,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 90.643 -23584 9934.6 -33519 -33519 -0.00037145 -0.00045717 -0.00026668 7.4465e+05 2024-05-08 19:50:21,940 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.157911 Performance: 60.055 ns/day 0.400 hours/ns 3.475 steps/s 2024-05-08 19:51:04,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 90.582 -23575 9927.9 -33503 -33503 -0.00056194 -0.00040002 -0.00022858 7.4494e+05 2024-05-08 19:51:20,547 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.148727 Performance: 60.035 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 19:51:43,711 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 90.176 -23652 9883.4 -33535 -33535 -0.00029525 -0.00053336 -0.00022858 7.4518e+05 2024-05-08 19:52:06,319 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.157524 Performance: 60.024 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 19:52:18,979 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 90.314 -24140 9898.5 -34038 -34038 0 -0.00056194 -7.6195e-05 7.4536e+05 2024-05-08 19:52:34,452 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.153656 Performance: 60.025 ns/day 0.400 hours/ns 3.474 steps/s 2024-05-08 19:53:00,913 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 89.997 -23995 9863.8 -33859 -33859 -0.00020954 -0.00038097 -0.00053336 7.4557e+05 2024-05-08 19:53:15,716 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.156674 Performance: 60.017 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 19:53:43,556 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 88.643 -23908 9715.4 -33623 -33623 -0.00047622 -0.00017144 -0.00062861 7.4588e+05 2024-05-08 19:54:00,628 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.148866 Performance: 60.006 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 19:54:30,224 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 88.097 -24165 9655.5 -33821 -33821 -0.00049527 -0.00059051 -0.00040002 7.4609e+05 2024-05-08 19:54:45,765 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.163211 Performance: 59.996 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:55:02,869 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 89.346 -23942 9792.4 -33734 -33734 -0.00056194 -0.00059051 -0.00019049 7.4631e+05 2024-05-08 19:55:17,498 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.162612 Performance: 59.994 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:55:30,789 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 90.008 -23873 9865 -33738 -33738 -0.00036669 -0.00054289 -0.00020001 7.4655e+05 2024-05-08 19:55:45,566 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.159352 Performance: 59.994 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:55:57,524 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 91.296 -23792 10006 -33798 -33798 -0.00044764 -0.00043812 -0.00020954 7.4681e+05 2024-05-08 19:56:13,274 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.160708 Performance: 59.995 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:56:31,316 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 90.656 -23783 9936 -33719 -33719 5.7146e-05 -0.00015715 -0.00060956 7.4704e+05 2024-05-08 19:56:46,793 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.157232 Performance: 59.992 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:56:54,398 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 89.769 -23866 9838.8 -33705 -33705 -0.00041907 -0.00040002 -0.00071433 7.4722e+05 2024-05-08 19:57:10,269 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.174227 Performance: 59.995 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:57:15,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 91.171 -23764 9992.5 -33756 -33756 -0.00051431 -0.00034288 -0.00060003 7.4746e+05 2024-05-08 19:57:32,731 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.161611 Performance: 59.999 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:57:44,064 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 89.944 -23935 9857.9 -33793 -33793 -0.00050479 -0.00033335 -0.00060003 7.4771e+05 2024-05-08 19:57:59,793 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.150502 Performance: 60.000 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:58:12,965 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 90.645 -23702 9934.8 -33637 -33637 -0.00045717 0.00022858 -0.00049527 7.4792e+05 2024-05-08 19:58:28,925 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.152774 Performance: 60.000 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:58:36,244 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 89.466 -23748 9805.6 -33554 -33554 -0.00041907 -0.00038097 -0.00049527 7.4814e+05 2024-05-08 19:58:52,358 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.154425 Performance: 60.004 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:59:09,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 89.837 -23694 9846.3 -33540 -33540 -0.00030002 -0.00057146 -0.00014048 7.4836e+05 2024-05-08 19:59:25,550 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.147073 Performance: 60.001 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 19:59:39,313 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 90.83 -23608 9955 -33563 -33563 -0.00056194 -0.00026668 -0.00030478 7.4857e+05 2024-05-08 19:59:54,728 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.139674 Performance: 60.001 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:00:08,235 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 90.709 -23837 9941.8 -33779 -33779 -0.00047622 -0.00053336 -0.00028573 7.4884e+05 2024-05-08 20:00:24,170 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.141762 Performance: 60.000 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:00:34,417 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 90.015 -23918 9865.8 -33784 -33784 -0.00057146 -0.00045717 -0.00028573 7.4909e+05 2024-05-08 20:00:49,761 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.145003 Performance: 60.002 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:01:03,377 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 91.701 -23685 10051 -33735 -33735 -0.00049527 -0.00056194 -0.00028573 7.4938e+05 2024-05-08 20:01:19,502 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.153512 Performance: 60.002 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:01:35,291 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 91.299 -23800 10006 -33807 -33807 -0.00045717 -0.00047622 -0.00058099 7.4961e+05 2024-05-08 20:01:50,545 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.155320 Performance: 60.000 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:02:00,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 90.253 -23981 9891.9 -33873 -33873 -0.00060003 -0.00041907 -0.00042383 7.4985e+05 2024-05-08 20:02:16,445 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.159855 Performance: 60.002 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:02:24,285 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 89.443 -23861 9803.1 -33664 -33664 -0.00062861 -0.00034288 -0.00057146 7.5006e+05 2024-05-08 20:02:39,681 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.158450 Performance: 60.006 ns/day 0.400 hours/ns 3.473 steps/s 2024-05-08 20:03:00,203 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 89.576 -23683 9817.6 -33501 -33501 -0.00019049 -0.00049527 -0.00076195 7.5033e+05 2024-05-08 20:03:15,850 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.186777 Performance: 60.001 ns/day 0.400 hours/ns 3.472 steps/s 2024-05-08 20:04:18,088 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 90.55 -23774 9924.4 -33699 -33699 -0.0007429 -0.00045241 -0.00081909 7.5053e+05 2024-05-08 20:04:33,123 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.164689 Performance: 59.970 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 20:05:01,890 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 89.555 -24023 9815.3 -33838 -33838 -0.00041907 -0.00038097 -0.00034288 7.5071e+05 2024-05-08 20:05:24,843 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.147773 Performance: 59.955 ns/day 0.400 hours/ns 3.470 steps/s 2024-05-08 20:05:46,413 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 89.993 -23816 9863.4 -33679 -33679 -0.00060956 -0.00028573 -0.00013334 7.5101e+05 2024-05-08 20:06:01,578 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.152996 Performance: 59.950 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:06:10,767 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 90.423 -23587 9910.4 -33497 -33497 -0.00057146 -0.00053336 -0.00052384 7.5127e+05 2024-05-08 20:06:27,877 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.163789 Performance: 59.951 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:06:51,058 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 92.199 -23532 10105 -33637 -33637 -0.00052384 -0.00060956 -0.00041907 7.5152e+05 2024-05-08 20:07:06,620 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.145003 Performance: 59.945 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:07:16,868 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 89.042 -23909 9759.1 -33668 -33668 -0.00036193 -0.00059051 -0.00022858 7.5176e+05 2024-05-08 20:07:32,828 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.144103 Performance: 59.947 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:07:44,783 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 91.14 -23778 9989 -33767 -33767 -0.00038097 -0.00034288 -0.00060956 7.5192e+05 2024-05-08 20:07:59,736 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.146500 Performance: 59.948 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:08:12,966 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 90.776 -23695 9949.2 -33644 -33644 -0.00047622 7.6195e-05 -0.00060003 7.522e+05 2024-05-08 20:08:28,549 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.149741 Performance: 59.948 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:09:00,644 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 89.671 -23905 9828.1 -33733 -33733 -0.00059051 -0.00036193 -0.00052384 7.5245e+05 2024-05-08 20:09:16,081 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.153389 Performance: 59.936 ns/day 0.400 hours/ns 3.469 steps/s 2024-05-08 20:09:44,471 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 91.487 -23864 10027 -33891 -33891 -0.00053336 -0.00041907 -0.00040002 7.5267e+05 2024-05-08 20:09:59,941 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.158579 Performance: 59.926 ns/day 0.400 hours/ns 3.468 steps/s 2024-05-08 20:10:34,785 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 90.116 -24121 9876.9 -33998 -33998 -0.00038097 -0.00030478 -0.00022858 7.5294e+05 2024-05-08 20:10:49,897 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.152515 Performance: 59.913 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:11:15,366 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 90.579 -23983 9927.5 -33911 -33911 -0.00041907 -0.0006667 -0.00038097 7.5322e+05 2024-05-08 20:11:32,078 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.152932 Performance: 59.904 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:11:43,879 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 91.024 -23849 9976.4 -33825 -33825 -0.00045717 -0.00030478 -0.00053336 7.5349e+05 2024-05-08 20:11:59,441 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.158920 Performance: 59.905 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:12:07,149 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 88.923 -24139 9746.1 -33885 -33885 -0.00051431 1.9049e-05 -0.00075242 7.5376e+05 2024-05-08 20:12:22,803 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.164330 Performance: 59.908 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:12:30,902 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 91.817 -23751 10063 -33814 -33814 -0.00038097 -0.00043812 -0.00083814 7.5401e+05 2024-05-08 20:12:46,562 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.151791 Performance: 59.912 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:12:58,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 90.131 -23942 9878.5 -33821 -33821 -0.00046669 -0.00011429 -0.00030478 7.5418e+05 2024-05-08 20:13:14,920 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.154533 Performance: 59.912 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:13:25,608 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 90.941 -23850 9967.2 -33817 -33817 -0.00047622 -0.0003143 -0.00043812 7.5443e+05 2024-05-08 20:13:41,614 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.149577 Performance: 59.913 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:13:57,485 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 89.237 -24028 9780.5 -33809 -33809 -0.00050479 -0.00027621 -0.00029525 7.5466e+05 2024-05-08 20:14:13,827 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.156000 Performance: 59.911 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:14:29,312 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 91.028 -23742 9976.7 -33719 -33719 -0.00041907 -0.00053336 -0.00015239 7.5493e+05 2024-05-08 20:14:44,563 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.140452 Performance: 59.910 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:14:55,365 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 89.479 -23950 9807 -33757 -33757 -0.00045717 -0.00020954 -0.00013334 7.5514e+05 2024-05-08 20:15:14,490 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.160272 Performance: 59.909 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:15:21,980 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 89.965 -24172 9860.3 -34033 -34033 -1.9049e-05 -0.00030478 -0.00060956 7.5534e+05 2024-05-08 20:15:37,646 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.156085 Performance: 59.913 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:16:01,879 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 90.374 -23955 9905.1 -33860 -33860 -0.00013334 -0.00017144 -0.00040002 7.5562e+05 2024-05-08 20:16:17,774 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.160383 Performance: 59.906 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:16:27,655 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 88.9 -24016 9743.5 -33760 -33760 -0.00024763 -0.00038097 -0.00036193 7.5587e+05 2024-05-08 20:16:42,804 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.158078 Performance: 59.908 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:17:01,852 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 90.127 -24058 9878 -33936 -33936 -0.00064766 -0.00047622 -0.00051431 7.561e+05 2024-05-08 20:17:20,809 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.146411 Performance: 59.902 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:17:28,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 90.999 -23694 9973.6 -33668 -33668 -0.00058099 -0.00034288 -0.00068575 7.5634e+05 2024-05-08 20:17:43,890 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.158148 Performance: 59.906 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:18:01,891 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 89.678 -23946 9828.8 -33774 -33774 -0.00064766 -0.00062861 -0.00036193 7.566e+05 2024-05-08 20:18:17,070 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.152931 Performance: 59.903 ns/day 0.401 hours/ns 3.467 steps/s 2024-05-08 20:18:41,169 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 89.482 -24069 9807.3 -33876 -33876 -0.00017144 -0.00055241 -0.00013334 7.5681e+05 2024-05-08 20:18:55,991 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.139549 Performance: 59.897 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:19:14,712 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 89.377 -24084 9795.8 -33880 -33880 -0.00038097 -0.0003905 -0.00067147 7.5702e+05 2024-05-08 20:19:29,644 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.150027 Performance: 59.894 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:19:47,542 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 90.2 -24012 9886.1 -33898 -33898 -0.00045717 -0.00032383 -0.00049527 7.573e+05 2024-05-08 20:20:03,560 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.160231 Performance: 59.891 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:20:25,218 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 90.522 -23678 9921.3 -33599 -33599 -0.00093815 -0.00015239 -0.00075719 7.5754e+05 2024-05-08 20:20:40,247 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.156675 Performance: 59.886 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:20:48,176 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 89.647 -24075 9825.5 -33901 -33901 -0.00038097 -0.00051431 -0.00053336 7.5778e+05 2024-05-08 20:21:03,275 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.159168 Performance: 59.889 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:21:16,898 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 90.193 -23906 9885.2 -33791 -33791 -0.00038097 -0.00032383 -0.00023811 7.5806e+05 2024-05-08 20:21:41,346 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.149906 Performance: 59.883 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:21:53,280 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 89.774 -24040 9839.3 -33879 -33879 -0.00053336 -0.00023811 -0.00049527 7.5825e+05 2024-05-08 20:22:08,601 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.132597 Performance: 59.884 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:22:25,782 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 90.465 -23765 9915 -33680 -33680 -0.00045717 0.00011429 -0.00026668 7.585e+05 2024-05-08 20:22:40,648 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.148527 Performance: 59.882 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:22:53,349 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 89.547 -23860 9814.5 -33675 -33675 -0.00049527 -6.667e-05 -0.00028573 7.5874e+05 2024-05-08 20:23:09,313 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.152546 Performance: 59.882 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:23:18,253 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 87.64 -24261 9605.4 -33866 -33866 -0.00037145 -0.00044764 -0.00028573 7.5892e+05 2024-05-08 20:23:34,608 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.154977 Performance: 59.885 ns/day 0.401 hours/ns 3.466 steps/s 2024-05-08 20:23:53,792 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 88.826 -24196 9735.4 -33932 -33932 -0.00057146 -0.00036193 -0.00024763 7.5915e+05 2024-05-08 20:24:09,208 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.147376 Performance: 59.881 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:24:29,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 91.246 -23824 10001 -33825 -33825 -0.00049527 -0.00060956 -0.00080005 7.5942e+05 2024-05-08 20:24:44,531 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.150656 Performance: 59.877 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:25:00,397 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 89.413 -24043 9799.8 -33843 -33843 -0.00064766 -0.00045717 -0.00043812 7.5963e+05 2024-05-08 20:25:15,293 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.154044 Performance: 59.876 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:25:41,263 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 89.874 -24105 9850.3 -33955 -33955 -0.00057146 -7.1433e-05 -0.00052384 7.5986e+05 2024-05-08 20:25:56,060 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.156959 Performance: 59.868 ns/day 0.401 hours/ns 3.465 steps/s 2024-05-08 20:26:32,964 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 89.254 -24190 9782.3 -33972 -33972 -0.00047622 -0.00020954 -0.00060956 7.601e+05 2024-05-08 20:26:47,700 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.158949 Performance: 59.854 ns/day 0.401 hours/ns 3.464 steps/s 2024-05-08 20:27:10,264 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 90.063 -23970 9871 -33841 -33841 -0.00060003 -0.00026668 -0.00064766 7.6035e+05 2024-05-08 20:27:25,412 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.142842 Performance: 59.848 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:27:45,955 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 90.097 -23730 9874.8 -33605 -33605 -0.00045717 -3.8097e-05 -3.8097e-05 7.6066e+05 2024-05-08 20:28:01,692 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.156315 Performance: 59.843 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:28:16,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 90.416 -23989 9909.7 -33899 -33899 -0.00034288 -0.00059051 -0.00060956 7.6085e+05 2024-05-08 20:28:32,419 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.151285 Performance: 59.842 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:28:41,278 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 90.423 -23836 9910.5 -33747 -33747 -0.00015239 9.5243e-06 -0.00020954 7.6109e+05 2024-05-08 20:29:01,052 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.161158 Performance: 59.842 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:29:11,114 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 90.309 -23971 9898 -33869 -33869 -0.00053336 -0.00059051 -0.00022858 7.6133e+05 2024-05-08 20:29:26,643 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.159278 Performance: 59.844 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:29:36,734 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 89.324 -23776 9790 -33566 -33566 -0.0007048 -0.00076195 -0.00034288 7.6163e+05 2024-05-08 20:29:52,448 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.153956 Performance: 59.846 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:30:11,580 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 90.873 -23873 9959.8 -33833 -33833 -0.00064766 -0.00038097 -0.00047622 7.618e+05 2024-05-08 20:30:27,487 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.154916 Performance: 59.842 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:30:40,114 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 89.852 -24132 9847.9 -33980 -33980 -0.00021906 -0.00055241 -7.6195e-05 7.6201e+05 2024-05-08 20:30:55,524 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.152960 Performance: 59.843 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:31:07,607 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 89.739 -24003 9835.5 -33839 -33839 -0.00014287 -2.8573e-05 -0.00061432 7.6222e+05 2024-05-08 20:31:23,184 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.153646 Performance: 59.844 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:31:41,595 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 90.174 -24056 9883.2 -33939 -33939 -0.00058099 -0.00036193 -0.00059051 7.6248e+05 2024-05-08 20:31:57,184 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.168377 Performance: 59.841 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:32:04,648 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 90.618 -23857 9931.8 -33789 -33789 -0.00022858 -0.00027621 -0.00047622 7.6274e+05 2024-05-08 20:32:19,458 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.160922 Performance: 59.845 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:32:26,806 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 89.78 -23992 9840 -33832 -33832 -0.00032383 -0.00024763 -0.00063813 7.6297e+05 2024-05-08 20:32:42,159 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.161095 Performance: 59.849 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:33:04,732 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 91.296 -23700 10006 -33707 -33707 0.00032383 -0.00040002 -0.00049527 7.632e+05 2024-05-08 20:33:27,096 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.154830 Performance: 59.838 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:33:47,292 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 91.832 -23627 10065 -33692 -33692 -0.00089529 -0.00030478 -0.00030478 7.6347e+05 2024-05-08 20:34:02,698 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.161084 Performance: 59.834 ns/day 0.401 hours/ns 3.463 steps/s 2024-05-08 20:34:38,152 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 90.335 -23925 9900.9 -33826 -33826 -0.00047622 -0.00041907 -0.00054289 7.6369e+05 2024-05-08 20:34:53,533 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.159232 Performance: 59.820 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 20:35:17,598 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 92.018 -23581 10085 -33666 -33666 -0.00011429 -0.00053336 -0.00067623 7.6395e+05 2024-05-08 20:35:32,368 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.160050 Performance: 59.814 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:35:51,054 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 89.784 -23908 9840.4 -33748 -33748 0.00024763 -0.00033335 -0.00040002 7.642e+05 2024-05-08 20:36:06,109 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.159696 Performance: 59.811 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:36:17,694 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 90.232 -23675 9889.6 -33564 -33564 -0.00022858 -0.00016191 -0.00084767 7.6444e+05 2024-05-08 20:36:32,458 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.160605 Performance: 59.813 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:36:40,827 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 89.197 -24072 9776.1 -33848 -33848 -0.00060956 -3.8097e-05 -0.0007048 7.6465e+05 2024-05-08 20:36:56,989 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.159977 Performance: 59.815 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 20:37:09,288 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 91.295 -23456 10006 -33462 -33462 -0.00072861 -0.00026668 -0.00049527 7.6489e+05 2024-05-08 20:37:24,355 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.157998 Performance: 59.816 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 20:37:42,238 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 89.762 -24012 9838.1 -33850 -33850 -0.00034288 -0.00038097 -0.00068575 7.651e+05 2024-05-08 20:37:57,908 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.148112 Performance: 59.813 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:38:06,577 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 89.698 -23931 9831 -33762 -33762 -0.00030478 -0.00017144 -0.00030478 7.6534e+05 2024-05-08 20:38:21,927 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.145988 Performance: 59.816 ns/day 0.401 hours/ns 3.462 steps/s 2024-05-08 20:38:39,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 89.455 -23810 9804.4 -33615 -33615 -0.00047622 0.00022858 -0.00014287 7.6559e+05 2024-05-08 20:38:55,667 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.162270 Performance: 59.813 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:39:14,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 90.791 -23774 9950.8 -33725 -33725 -0.00061908 -7.6195e-05 -0.00053336 7.6584e+05 2024-05-08 20:39:30,307 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.153813 Performance: 59.810 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:39:45,724 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 90.184 -23865 9884.3 -33749 -33749 -0.00049527 -0.00013334 -0.00057146 7.6606e+05 2024-05-08 20:40:01,366 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.172686 Performance: 59.808 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:40:15,537 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 90.667 -23898 9937.2 -33835 -33835 -0.00060956 -0.00041907 -0.00080005 7.6628e+05 2024-05-08 20:40:29,878 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.144961 Performance: 59.809 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:40:48,734 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 90.645 -24042 9934.8 -33977 -33977 -0.00060956 -3.8097e-05 -0.00045717 7.6649e+05 2024-05-08 20:41:05,720 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.161494 Performance: 59.804 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:41:29,270 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 89.964 -24075 9860.1 -33936 -33936 -0.00045717 -0.00024763 -0.0006667 7.6672e+05 2024-05-08 20:41:44,835 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.144236 Performance: 59.798 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:41:54,372 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 89.313 -24146 9788.8 -33935 -33935 -0.00045717 -0.00061908 -0.00018096 7.6696e+05 2024-05-08 20:42:09,522 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.147582 Performance: 59.800 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:42:16,811 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 89.284 -23994 9785.7 -33779 -33779 -0.00049527 -0.00073337 -0.00053336 7.6718e+05 2024-05-08 20:42:35,859 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.182329 Performance: 59.802 ns/day 0.401 hours/ns 3.461 steps/s 2024-05-08 20:43:03,484 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 89.997 -23974 9863.8 -33838 -33838 -0.00024763 -0.00048574 -0.00045717 7.6737e+05 2024-05-08 20:43:19,422 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.149285 Performance: 59.793 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:43:30,605 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 89.625 -23853 9823.1 -33676 -33676 -0.00026668 -0.00045717 -0.00022858 7.6763e+05 2024-05-08 20:43:46,008 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.143088 Performance: 59.794 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:43:57,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 89.78 -24049 9840 -33889 -33889 -0.00019049 -0.00036193 -0.00064766 7.6785e+05 2024-05-08 20:44:13,683 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.158778 Performance: 59.795 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:44:46,789 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 88.544 -24162 9704.5 -33867 -33867 -6.667e-05 9.5243e-06 -0.00060956 7.681e+05 2024-05-08 20:45:00,472 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.136616 Performance: 59.784 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:45:10,564 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 90.047 -23895 9869.2 -33764 -33764 -0.00040955 -0.00019049 -0.00076195 7.6838e+05 2024-05-08 20:45:30,317 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.160391 Performance: 59.783 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:45:47,033 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 90.38 -23914 9905.8 -33820 -33820 -0.00053336 -0.00032383 -0.0006048 7.6859e+05 2024-05-08 20:46:01,992 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.155367 Performance: 59.782 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:46:13,949 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 89.699 -23942 9831.2 -33773 -33773 -0.00022858 -0.00053336 -0.00076195 7.6882e+05 2024-05-08 20:46:28,565 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.139268 Performance: 59.783 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:46:43,348 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 88.743 -23946 9726.3 -33672 -33672 -0.00038097 0.00030478 -0.00058099 7.6906e+05 2024-05-08 20:46:57,768 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.149044 Performance: 59.783 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:47:11,172 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 90.06 -23604 9870.7 -33475 -33475 -0.00046669 -0.00018096 7.6195e-05 7.6932e+05 2024-05-08 20:47:26,465 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.149709 Performance: 59.783 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:47:33,761 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 90.834 -23769 9955.5 -33724 -33724 -0.00053336 -0.00060956 -0.00053336 7.6951e+05 2024-05-08 20:47:50,390 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.149671 Performance: 59.786 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:48:05,155 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 89.74 -24049 9835.7 -33885 -33885 -0.00043812 -0.00025716 -0.00030478 7.6975e+05 2024-05-08 20:48:20,401 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.146158 Performance: 59.785 ns/day 0.401 hours/ns 3.460 steps/s 2024-05-08 20:48:49,076 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 89.299 -23877 9787.3 -33664 -33664 -0.00036193 -0.00047622 -0.00027621 7.7002e+05 2024-05-08 20:49:04,956 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.159821 Performance: 59.776 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 20:49:16,711 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 89.318 -23973 9789.3 -33762 -33762 -0.00038097 -0.00015239 -0.00045717 7.702e+05 2024-05-08 20:49:36,547 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.136667 Performance: 59.774 ns/day 0.402 hours/ns 3.459 steps/s 2024-05-08 20:50:48,483 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 89.727 -23796 9834.1 -33630 -33630 -0.00045717 -0.00040002 -0.00030478 7.7043e+05 2024-05-08 20:51:03,349 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.149508 Performance: 59.738 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:51:22,229 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 88.774 -23982 9729.7 -33712 -33712 -0.00060003 -0.0006048 -0.00067623 7.7069e+05 2024-05-08 20:51:36,909 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.139961 Performance: 59.735 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:51:44,328 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 88.718 -24156 9723.6 -33880 -33880 -0.00057146 -0.00047622 -0.00046669 7.7089e+05 2024-05-08 20:51:59,372 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.135012 Performance: 59.739 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:52:11,368 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 89.556 -23998 9815.4 -33814 -33814 -0.00043812 -0.00041907 -0.00085719 7.7113e+05 2024-05-08 20:52:26,042 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.149320 Performance: 59.740 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:52:34,503 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 89.754 -23886 9837.1 -33723 -33723 -0.00053336 -0.00047622 -0.00030478 7.714e+05 2024-05-08 20:52:49,530 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.148876 Performance: 59.744 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:53:13,195 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 89.66 -23934 9826.9 -33761 -33761 -0.00064766 0.00040002 -0.00080005 7.716e+05 2024-05-08 20:53:28,934 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.149222 Performance: 59.737 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:53:50,707 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 91.11 -23730 9985.7 -33716 -33716 -0.00059051 -0.00018572 -0.00060956 7.7184e+05 2024-05-08 20:54:05,682 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.156130 Performance: 59.732 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:54:12,421 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 91.279 -23898 10004 -33903 -33903 -0.00061432 -0.00049527 -0.00045717 7.7206e+05 2024-05-08 20:54:27,644 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.159581 Performance: 59.737 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:54:45,344 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 90.352 -24002 9902.7 -33904 -33904 -0.00048574 -0.00040955 -0.00076195 7.723e+05 2024-05-08 20:55:01,213 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.141157 Performance: 59.734 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:55:16,051 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 90.435 -23843 9911.8 -33754 -33754 -0.00041907 -0.00045717 -0.00069052 7.7256e+05 2024-05-08 20:55:31,445 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.157643 Performance: 59.733 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:55:44,725 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 89.582 -24087 9818.3 -33906 -33906 -5.7146e-05 -0.00041907 -0.00047622 7.7277e+05 2024-05-08 20:55:59,312 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.167209 Performance: 59.734 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:56:06,068 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 89.798 -24067 9842 -33909 -33909 -0.00045717 -0.00049527 -0.0004286 7.7301e+05 2024-05-08 20:56:20,772 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.159089 Performance: 59.738 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:56:33,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 89.976 -23968 9861.5 -33829 -33829 -0.00050479 -0.00030478 -0.00072385 7.7322e+05 2024-05-08 20:56:48,661 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.164410 Performance: 59.739 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:56:55,155 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 88.058 -24179 9651.2 -33830 -33830 -0.00062861 -0.00022858 -0.00091434 7.7348e+05 2024-05-08 20:57:11,174 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.162078 Performance: 59.743 ns/day 0.402 hours/ns 3.457 steps/s 2024-05-08 20:58:03,451 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 88.912 -23913 9744.9 -33658 -33658 -0.00056194 -0.00034288 -0.00051431 7.7377e+05 2024-05-08 20:58:17,844 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.145912 Performance: 59.719 ns/day 0.402 hours/ns 3.456 steps/s 2024-05-08 20:59:00,594 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 91.283 -23583 10005 -33587 -33587 -0.00060956 -0.00059051 -0.00036193 7.7401e+05 2024-05-08 20:59:15,331 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.163370 Performance: 59.702 ns/day 0.402 hours/ns 3.455 steps/s 2024-05-08 20:59:29,674 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 89.358 -24165 9793.8 -33958 -33958 -0.00020954 -0.00045717 -0.00020954 7.7418e+05 2024-05-08 21:00:06,183 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.160565 Performance: 59.688 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 21:00:18,793 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 89.044 -24086 9759.3 -33845 -33845 -0.00045717 -0.00020001 -0.00041907 7.7443e+05 2024-05-08 21:00:34,816 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.149228 Performance: 59.688 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 21:00:44,093 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 88.612 -24191 9712 -33903 -33903 -0.00040002 -0.00029525 -0.00041907 7.7466e+05 2024-05-08 21:00:59,842 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.159416 Performance: 59.691 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 21:01:17,223 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 89.991 -23966 9863.2 -33829 -33829 -0.00041907 -0.00046669 -0.00049527 7.7494e+05 2024-05-08 21:01:33,249 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.149450 Performance: 59.688 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 21:01:45,799 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 90.466 -23778 9915.2 -33693 -33693 -0.00040955 9.5243e-05 -0.00047622 7.752e+05 2024-05-08 21:02:00,839 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.159754 Performance: 59.689 ns/day 0.402 hours/ns 3.454 steps/s 2024-05-08 21:02:41,461 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 89.976 -23986 9861.5 -33847 -33847 -0.00032859 -0.00049527 -0.00040955 7.7537e+05 2024-05-08 21:03:04,804 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.147566 Performance: 59.667 ns/day 0.402 hours/ns 3.453 steps/s 2024-05-08 21:03:25,279 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 89.836 -23846 9846.1 -33692 -33692 -0.00020954 -0.00028573 -0.00026668 7.7566e+05 2024-05-08 21:03:41,192 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.144698 Performance: 59.662 ns/day 0.402 hours/ns 3.453 steps/s 2024-05-08 21:04:10,804 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 87.386 -24174 9577.7 -33752 -33752 -0.00030478 -0.00022858 -0.00023811 7.7594e+05 2024-05-08 21:04:25,049 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.153281 Performance: 59.653 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:04:53,204 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 88.846 -24007 9737.6 -33745 -33745 -0.00062861 -0.00029525 -0.00060956 7.7616e+05 2024-05-08 21:05:07,991 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.153820 Performance: 59.645 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:05:22,843 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 88.169 -24026 9663.5 -33690 -33690 -0.00030478 -0.00015239 -0.00057146 7.7641e+05 2024-05-08 21:05:40,006 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.131259 Performance: 59.643 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:05:57,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 90.213 -23930 9887.5 -33817 -33817 -0.00038097 -0.00055241 -0.00045717 7.766e+05 2024-05-08 21:06:12,512 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.150757 Performance: 59.641 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:06:26,718 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 90.158 -23847 9881.5 -33728 -33728 -0.00060956 -0.00019049 -0.00065718 7.7682e+05 2024-05-08 21:06:42,315 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.166363 Performance: 59.640 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:06:51,494 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 89.252 -23948 9782.1 -33730 -33730 -0.00041907 -0.00049527 -0.00038097 7.7708e+05 2024-05-08 21:07:07,916 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.148687 Performance: 59.642 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:07:26,455 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 88.717 -24160 9723.5 -33883 -33883 -0.00053336 -0.00051431 -0.00050479 7.7734e+05 2024-05-08 21:07:43,254 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.161582 Performance: 59.638 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:07:59,785 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 89.738 -23921 9835.4 -33757 -33757 -1.9049e-05 -0.00019049 -0.00019049 7.7757e+05 2024-05-08 21:08:15,531 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.159560 Performance: 59.636 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:08:25,108 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 91.042 -23797 9978.4 -33775 -33775 0.00024763 -0.00038097 -0.00060956 7.778e+05 2024-05-08 21:08:43,557 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.150682 Performance: 59.637 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:08:57,661 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 90.297 -23961 9896.7 -33857 -33857 -0.00051431 -0.00040002 -0.00080957 7.7806e+05 2024-05-08 21:09:12,890 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.152192 Performance: 59.636 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:09:20,658 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 89.97 -23841 9860.8 -33702 -33702 -0.00056194 -0.00029525 -0.00041907 7.783e+05 2024-05-08 21:09:35,808 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.186326 Performance: 59.640 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:09:52,291 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 89.19 -23996 9775.3 -33772 -33772 -0.00060956 -0.00011429 -0.00049527 7.7855e+05 2024-05-08 21:10:07,668 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.152633 Performance: 59.638 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:10:15,416 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 89.614 -23922 9821.8 -33744 -33744 0.00019049 -0.00028573 -0.00036193 7.7879e+05 2024-05-08 21:10:30,420 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.150467 Performance: 59.642 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:10:50,360 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 90.27 -24006 9893.7 -33899 -33899 -0.00030478 -0.00055241 -0.00067623 7.79e+05 2024-05-08 21:11:05,275 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.156479 Performance: 59.639 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:11:24,425 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 89.707 -23824 9832 -33656 -33656 -0.00055241 -0.00019049 -0.00053336 7.7929e+05 2024-05-08 21:11:42,559 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.150104 Performance: 59.634 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:11:49,464 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 90.88 -23688 9960.5 -33649 -33649 -0.00040002 0 -0.0006667 7.7952e+05 2024-05-08 21:12:04,511 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.160227 Performance: 59.638 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:12:13,396 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 90.845 -24002 9956.7 -33959 -33959 -0.00060003 -0.00041907 -0.00011429 7.7972e+05 2024-05-08 21:12:28,431 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.160354 Performance: 59.641 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:12:35,496 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 90.294 -23912 9896.4 -33809 -33809 -0.00043812 -0.00030478 -0.00060956 7.7995e+05 2024-05-08 21:12:50,508 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.152210 Performance: 59.645 ns/day 0.402 hours/ns 3.452 steps/s 2024-05-08 21:13:38,057 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 90.136 -23924 9879.1 -33803 -33803 -0.00053336 -0.00031907 -0.00043812 7.8021e+05 2024-05-08 21:13:53,424 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.157924 Performance: 59.624 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:14:08,425 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 89.642 -24040 9824.8 -33865 -33865 -0.00036193 -0.00022858 -0.0003143 7.8044e+05 2024-05-08 21:14:23,736 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.142475 Performance: 59.624 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:14:34,266 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 89.511 -23852 9810.5 -33663 -33663 -0.00049527 -0.00047622 -0.0004286 7.8071e+05 2024-05-08 21:14:49,837 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.140968 Performance: 59.625 ns/day 0.403 hours/ns 3.451 steps/s 2024-05-08 21:15:01,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 89.665 -23925 9827.4 -33752 -33752 -0.00034288 -0.00038097 -0.0004286 7.8088e+05 2024-05-08 21:15:16,770 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.149065 Performance: 59.627 ns/day 0.403 hours/ns 3.451 steps/s 2024-05-08 21:15:39,648 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 89.092 -24094 9764.6 -33859 -33859 -0.00020954 -0.00076195 -0.00041907 7.8111e+05 2024-05-08 21:15:55,253 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.158462 Performance: 59.621 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:16:09,408 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 89.153 -23674 9771.2 -33445 -33445 7.6195e-05 -0.00053336 -0.00022858 7.8137e+05 2024-05-08 21:16:30,263 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.164861 Performance: 59.617 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:16:37,345 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 89.577 -23956 9817.7 -33774 -33774 -0.00064766 -0.00026668 -0.00022858 7.8157e+05 2024-05-08 21:16:52,630 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.160402 Performance: 59.621 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:16:57,795 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 89.179 -23832 9774.2 -33606 -33606 -0.00015239 -0.00051431 -0.00049527 7.8182e+05 2024-05-08 21:17:13,488 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.149853 Performance: 59.626 ns/day 0.403 hours/ns 3.451 steps/s 2024-05-08 21:17:24,563 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 90.008 -23943 9865 -33808 -33808 -0.00053336 -5.7146e-05 -0.00026668 7.8206e+05 2024-05-08 21:17:41,878 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.161143 Performance: 59.626 ns/day 0.403 hours/ns 3.451 steps/s 2024-05-08 21:17:49,673 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 91.211 -23638 9996.9 -33635 -33635 -0.00038097 -0.00038097 -0.00033335 7.823e+05 2024-05-08 21:18:06,540 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.162406 Performance: 59.629 ns/day 0.402 hours/ns 3.451 steps/s 2024-05-08 21:18:35,723 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 89.95 -23904 9858.6 -33762 -33762 -0.00014287 -0.00047622 -0.00041907 7.8252e+05 2024-05-08 21:18:51,237 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.155154 Performance: 59.619 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:19:12,959 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 90.125 -23746 9877.8 -33624 -33624 -0.0003905 -0.00045717 -0.00068575 7.8278e+05 2024-05-08 21:19:28,067 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.162586 Performance: 59.615 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:19:54,189 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 91.183 -23644 9993.8 -33638 -33638 -0.00049527 -0.00053336 -0.00064766 7.8298e+05 2024-05-08 21:20:10,735 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.160873 Performance: 59.606 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:20:22,326 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 89.738 -23912 9835.4 -33748 -33748 -0.00026668 -0.00053336 -0.00085719 7.8325e+05 2024-05-08 21:20:37,537 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.165089 Performance: 59.608 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:20:44,427 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 90.859 -23730 9958.3 -33688 -33688 -0.00011429 -0.00060956 -0.00050955 7.8345e+05 2024-05-08 21:20:59,804 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.170017 Performance: 59.612 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:21:17,403 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 89.367 -23871 9794.7 -33665 -33665 -0.00054289 -0.00049527 -0.00049527 7.8368e+05 2024-05-08 21:21:33,824 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.139943 Performance: 59.609 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:21:45,838 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 89.316 -24090 9789.2 -33880 -33880 -0.00060956 -0.00041907 -0.00053336 7.8391e+05 2024-05-08 21:22:00,977 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.143065 Performance: 59.610 ns/day 0.403 hours/ns 3.450 steps/s 2024-05-08 21:22:26,472 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 90.371 -23843 9904.8 -33748 -33748 -0.00038097 -0.00043812 -0.00053336 7.8415e+05 2024-05-08 21:22:41,749 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.140737 Performance: 59.603 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:22:57,223 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 90.73 -23916 9944.1 -33860 -33860 -0.00038097 -0.00054289 -0.00040002 7.8437e+05 2024-05-08 21:23:11,990 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.163439 Performance: 59.602 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:23:50,637 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 90.159 -23793 9881.5 -33675 -33675 0.00021906 -0.00048574 -0.00050955 7.8466e+05 2024-05-08 21:24:07,081 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.157857 Performance: 59.586 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:24:14,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 90.474 -23689 9916.1 -33605 -33605 -0.0006048 -0.00024763 -0.00080005 7.8486e+05 2024-05-08 21:24:33,926 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.146278 Performance: 59.587 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:24:47,523 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 90.093 -23926 9874.4 -33800 -33800 -0.00044764 -0.00026668 -0.00053336 7.8506e+05 2024-05-08 21:25:04,149 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.153271 Performance: 59.586 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:25:16,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 89.565 -24019 9816.4 -33836 -33836 -0.00039526 -0.00022858 -0.00068575 7.8525e+05 2024-05-08 21:25:31,938 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.165251 Performance: 59.587 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:25:39,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 88.79 -23978 9731.5 -33710 -33710 -0.00034288 -0.00022858 -0.00053336 7.855e+05 2024-05-08 21:26:01,099 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.159806 Performance: 59.587 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:26:09,827 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 88.105 -24214 9656.4 -33871 -33871 -0.0007048 -0.00030478 -7.6195e-05 7.8572e+05 2024-05-08 21:26:25,402 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.145078 Performance: 59.590 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:26:35,372 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 89.777 -24017 9839.7 -33856 -33856 -0.00049527 -0.00030478 -0.00068575 7.8599e+05 2024-05-08 21:26:49,632 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.147196 Performance: 59.593 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:27:07,635 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 90.182 -23895 9884.1 -33779 -33779 -0.00049527 -0.00053336 -0.000781 7.8622e+05 2024-05-08 21:27:23,757 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.153324 Performance: 59.590 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:27:38,157 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 89.494 -23974 9808.7 -33782 -33782 -0.00053336 -0.00036193 -0.00076195 7.8644e+05 2024-05-08 21:27:53,397 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.154046 Performance: 59.589 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:27:58,571 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 89.742 -23816 9835.8 -33652 -33652 -0.00028573 -0.00021906 -0.00061432 7.8669e+05 2024-05-08 21:28:14,977 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.140821 Performance: 59.594 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:28:21,885 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 90.186 -24194 9884.5 -34078 -34078 -0.00049527 -0.00015239 -0.00045717 7.8681e+05 2024-05-08 21:28:37,879 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.131153 Performance: 59.598 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:29:07,157 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 90.092 -23735 9874.2 -33609 -33609 -0.00045717 -0.00026668 -0.00040955 7.871e+05 2024-05-08 21:29:21,874 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.161194 Performance: 59.588 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:29:29,494 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 89.724 -24023 9833.8 -33856 -33856 -0.00030478 -0.00022382 -0.00026668 7.8726e+05 2024-05-08 21:29:44,550 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.159167 Performance: 59.592 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:29:56,162 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 89.02 -24193 9756.7 -33950 -33950 -0.00025716 -0.00064766 -0.00060003 7.8748e+05 2024-05-08 21:30:11,193 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.173665 Performance: 59.594 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:30:23,881 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 91.254 -23591 10002 -33592 -33592 -0.00051431 -0.00060956 -0.00060956 7.8778e+05 2024-05-08 21:30:39,322 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.167943 Performance: 59.594 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:30:52,250 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 89.481 -23804 9807.3 -33611 -33611 -0.00037145 -0.0006667 -0.0005667 7.8801e+05 2024-05-08 21:31:08,132 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.158848 Performance: 59.594 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:31:19,804 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 90.149 -23878 9880.4 -33758 -33758 -0.00041907 -0.00057146 -0.00061908 7.8825e+05 2024-05-08 21:31:36,943 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.167310 Performance: 59.594 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:31:48,581 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 89.185 -24039 9774.8 -33814 -33814 -0.00038097 -0.00026668 -0.00043812 7.8847e+05 2024-05-08 21:32:04,209 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.145753 Performance: 59.595 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:32:18,282 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 89.633 -23965 9823.9 -33789 -33789 -0.00043812 -0.00020001 -0.00068575 7.8872e+05 2024-05-08 21:32:33,654 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.162247 Performance: 59.595 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:32:50,861 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 90.497 -23697 9918.6 -33616 -33616 -0.00030478 -0.00040002 -0.00053336 7.8897e+05 2024-05-08 21:33:06,186 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.142932 Performance: 59.593 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:33:28,646 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 89.068 -23953 9762 -33715 -33715 -0.00046669 -0.00028573 -0.00038097 7.8919e+05 2024-05-08 21:33:43,911 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.153586 Performance: 59.588 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:33:52,111 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 89.11 -24063 9766.6 -33829 -33829 -0.00049527 -0.00062861 -0.00036193 7.894e+05 2024-05-08 21:34:06,841 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.148451 Performance: 59.591 ns/day 0.403 hours/ns 3.449 steps/s 2024-05-08 21:34:31,560 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 90.774 -23918 9948.9 -33867 -33867 -0.00062861 -0.00064766 -0.00053336 7.8964e+05 2024-05-08 21:34:46,593 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.151235 Performance: 59.585 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:35:11,483 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 89.503 -24219 9809.6 -34029 -34029 -0.0001762 -0.00045717 -0.00043812 7.8984e+05 2024-05-08 21:35:26,531 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.163277 Performance: 59.578 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:35:39,599 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 89.716 -23921 9833 -33754 -33754 -0.00052384 -0.00062861 -7.6195e-05 7.9007e+05 2024-05-08 21:35:54,692 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.144004 Performance: 59.579 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:36:14,712 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 89.101 -23999 9765.6 -33765 -33765 -0.00068575 -0.00049527 -0.00056194 7.9035e+05 2024-05-08 21:36:30,337 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.173628 Performance: 59.575 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:36:39,331 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 89.898 -23744 9852.9 -33597 -33597 -0.00043812 -0.00034288 -0.00075242 7.9059e+05 2024-05-08 21:36:54,959 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.160563 Performance: 59.577 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:37:02,467 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 89.627 -23970 9823.2 -33794 -33794 -0.00052384 -0.00045717 -0.00051431 7.9077e+05 2024-05-08 21:37:17,774 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.156007 Performance: 59.581 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:37:39,207 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 92.23 -23719 10108 -33827 -33827 -0.00047622 -0.00047622 -0.00064766 7.9094e+05 2024-05-08 21:37:55,193 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.157115 Performance: 59.576 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:38:08,176 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 90.927 -23853 9965.7 -33819 -33819 -0.00059051 -0.00053336 -0.00030478 7.9123e+05 2024-05-08 21:38:23,964 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.140034 Performance: 59.576 ns/day 0.403 hours/ns 3.448 steps/s 2024-05-08 21:38:56,331 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 91.703 -24020 10051 -34071 -34071 -0.00022858 -0.00028573 -0.00071433 7.9144e+05 2024-05-08 21:39:11,639 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.144706 Performance: 59.565 ns/day 0.403 hours/ns 3.447 steps/s 2024-05-08 21:40:04,580 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 89.695 -23956 9830.7 -33787 -33787 -0.00049527 -0.00043812 -0.00045717 7.917e+05 2024-05-08 21:40:21,087 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.166634 Performance: 59.541 ns/day 0.403 hours/ns 3.446 steps/s 2024-05-08 21:40:52,132 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 90.489 -23752 9917.7 -33670 -33670 -0.00046669 -0.00041907 -0.00060956 7.9194e+05 2024-05-08 21:41:07,472 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.173301 Performance: 59.530 ns/day 0.403 hours/ns 3.445 steps/s 2024-05-08 21:41:48,421 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 88.808 -24263 9733.5 -33997 -33997 -0.00041907 -0.00059527 -0.00047622 7.9215e+05 2024-05-08 21:42:04,850 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.158683 Performance: 59.513 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 21:42:34,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 90.978 -23870 9971.3 -33841 -33841 -0.00054289 -0.00041907 -3.3335e-05 7.924e+05 2024-05-08 21:42:49,503 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.162807 Performance: 59.504 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:43:10,443 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 88.507 -24318 9700.4 -34019 -34019 -0.00038097 -0.00050479 -0.00015239 7.9262e+05 2024-05-08 21:43:26,671 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.156113 Performance: 59.499 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:44:01,523 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 90.753 -23691 9946.7 -33638 -33638 -0.00022858 -0.00071433 -0.00028573 7.9286e+05 2024-05-08 21:44:16,762 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.149151 Performance: 59.486 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:44:36,513 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 89.466 -24083 9805.6 -33889 -33889 -0.00048574 -0.00036193 -0.00059051 7.9307e+05 2024-05-08 21:44:51,676 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.151123 Performance: 59.482 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:45:18,867 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 90.468 -23751 9915.4 -33666 -33666 -0.00019525 -0.00040002 -0.00076195 7.9334e+05 2024-05-08 21:45:34,663 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.155710 Performance: 59.474 ns/day 0.404 hours/ns 3.442 steps/s 2024-05-08 21:45:40,405 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 89.201 -23992 9776.6 -33769 -33769 -0.00038097 -0.00080005 -0.00053336 7.9353e+05 2024-05-08 21:45:56,002 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.160545 Performance: 59.479 ns/day 0.404 hours/ns 3.442 steps/s 2024-05-08 21:46:03,480 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 91.443 -23770 10022 -33793 -33793 -0.00034288 -0.0006667 -0.00057146 7.9379e+05 2024-05-08 21:46:19,028 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.155578 Performance: 59.482 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:46:27,169 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 90.528 -23754 9922 -33676 -33676 -0.00026668 -0.00057146 -0.00034288 7.9399e+05 2024-05-08 21:46:42,495 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.149295 Performance: 59.486 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:46:56,648 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 90.827 -24184 9954.8 -34139 -34139 -0.00068575 -0.00030478 -0.00059051 7.9419e+05 2024-05-08 21:47:12,543 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.163453 Performance: 59.485 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:47:22,882 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 90.789 -23954 9950.6 -33905 -33905 -0.00047146 -0.00032859 -0.00040002 7.9448e+05 2024-05-08 21:47:39,478 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.148032 Performance: 59.486 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:47:48,930 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 91.456 -23902 10024 -33926 -33926 -0.0004286 -0.00062861 -0.00074766 7.9469e+05 2024-05-08 21:48:03,906 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.144212 Performance: 59.489 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:48:21,022 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 89.926 -24053 9856 -33909 -33909 -0.00062861 -0.00049527 -0.00062861 7.949e+05 2024-05-08 21:48:36,014 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.149692 Performance: 59.487 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:48:50,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 90.122 -23724 9877.5 -33601 -33601 -0.00071909 -0.00064766 -0.00051431 7.9519e+05 2024-05-08 21:49:06,024 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.144116 Performance: 59.487 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:49:15,868 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 89.861 -23968 9848.8 -33817 -33817 -0.00044764 -0.00057146 -0.00068575 7.9542e+05 2024-05-08 21:49:32,810 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.153521 Performance: 59.488 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:49:42,504 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 90.27 -23947 9893.6 -33841 -33841 -0.00051431 -0.00038097 -0.00059051 7.9564e+05 2024-05-08 21:49:57,620 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.153682 Performance: 59.491 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:50:10,641 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 90.442 -23997 9912.5 -33910 -33910 -0.00047622 -0.00053336 -0.00071433 7.9589e+05 2024-05-08 21:50:30,532 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.171936 Performance: 59.488 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:50:39,045 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 90.464 -23861 9915 -33776 -33776 -0.00045717 -0.00024763 -0.00026668 7.9611e+05 2024-05-08 21:50:54,170 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.162489 Performance: 59.492 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:51:13,673 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 91.142 -23676 9989.3 -33665 -33665 -0.00060956 -0.00013334 -0.00041907 7.963e+05 2024-05-08 21:51:32,683 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.146641 Performance: 59.486 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:51:44,897 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 90.439 -23706 9912.2 -33618 -33618 -0.00052384 -0.00030478 -0.00036193 7.9655e+05 2024-05-08 21:51:59,741 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.162807 Performance: 59.487 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:52:05,861 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 91.428 -23732 10021 -33752 -33752 -0.00072385 -0.00068575 -0.00055241 7.9678e+05 2024-05-08 21:52:21,249 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.160664 Performance: 59.492 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:52:47,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 89.821 -23981 9844.5 -33825 -33825 -9.5243e-05 -0.00046669 -0.00064766 7.9705e+05 2024-05-08 21:53:03,105 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.154135 Performance: 59.484 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:53:14,781 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 91.079 -23703 9982.3 -33686 -33686 -0.00057146 -0.00051431 -0.00062861 7.9724e+05 2024-05-08 21:53:30,496 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.164687 Performance: 59.485 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:53:44,900 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 89.617 -24099 9822.2 -33921 -33921 -0.00034288 -0.00049527 -0.00045717 7.9749e+05 2024-05-08 21:54:01,443 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.140766 Performance: 59.484 ns/day 0.403 hours/ns 3.442 steps/s 2024-05-08 21:54:08,094 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 89.939 -24005 9857.5 -33862 -33862 -0.00080005 -0.00050479 -0.00041907 7.9773e+05 2024-05-08 21:54:25,220 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.154111 Performance: 59.487 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:54:35,999 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 89.734 -23966 9834.9 -33801 -33801 -0.00051431 -0.00076195 -0.00055241 7.9794e+05 2024-05-08 21:54:51,807 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.139987 Performance: 59.488 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:55:02,807 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 91.571 -23498 10036 -33534 -33534 -0.00051431 -0.00038097 -0.00022858 7.9821e+05 2024-05-08 21:55:18,509 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.150875 Performance: 59.490 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:55:30,284 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 90.474 -23969 9916 -33885 -33885 -0.0007048 -0.00041907 -0.00063813 7.984e+05 2024-05-08 21:55:45,977 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.159963 Performance: 59.491 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:55:53,953 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 88.688 -24170 9720.3 -33890 -33890 -0.00038097 -0.00038097 -0.00034288 7.9864e+05 2024-05-08 21:56:13,303 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.157658 Performance: 59.492 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:56:19,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 90.895 -23918 9962.2 -33880 -33880 -0.00041907 -0.00049527 -0.00057146 7.9889e+05 2024-05-08 21:56:35,391 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.153609 Performance: 59.496 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:56:53,032 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 90.609 -23768 9930.8 -33699 -33699 0.00015239 -0.00059527 -0.00076195 7.9909e+05 2024-05-08 21:57:08,380 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.152173 Performance: 59.494 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:57:21,153 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 90.108 -23813 9876 -33689 -33689 -0.00049527 -0.00029525 -0.00052384 7.9937e+05 2024-05-08 21:57:36,575 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.162707 Performance: 59.494 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:57:41,919 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 89.95 -23851 9858.6 -33710 -33710 -0.00053336 -0.00047622 -0.00026668 7.9963e+05 2024-05-08 21:57:57,940 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.151443 Performance: 59.499 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:58:18,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 90.699 -23799 9940.7 -33740 -33740 -0.00057146 -0.00040002 -0.00068575 7.9985e+05 2024-05-08 21:58:33,719 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.162039 Performance: 59.495 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:58:54,423 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 89.568 -23900 9816.8 -33716 -33716 -0.00081909 -0.00053336 -0.00019049 8.0008e+05 2024-05-08 21:59:10,571 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.156289 Performance: 59.490 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:59:17,833 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 90.109 -24220 9876 -34096 -34096 -0.00030478 -0.00053336 -0.00050479 8.0025e+05 2024-05-08 21:59:33,363 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.152686 Performance: 59.494 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:59:38,612 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 90.5 -23708 9918.9 -33627 -33627 -0.00041907 -0.00053336 -0.00072385 8.0052e+05 2024-05-08 21:59:54,040 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.150741 Performance: 59.499 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 21:59:59,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 90.226 -23850 9888.9 -33739 -33739 -0.00049527 -0.00034288 -0.00057146 8.0074e+05 2024-05-08 22:00:16,900 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.144982 Performance: 59.502 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:00:24,629 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 88.767 -23988 9729 -33717 -33717 -0.00041907 -0.00020001 -0.00040002 8.0094e+05 2024-05-08 22:00:40,331 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.157411 Performance: 59.506 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:00:50,186 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 90.556 -23641 9925.1 -33566 -33566 -0.00041431 -0.00068575 -0.00048574 8.0119e+05 2024-05-08 22:01:04,514 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.134187 Performance: 59.509 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:01:08,771 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 87.861 -24001 9629.7 -33630 -33630 -0.00036193 -0.00030478 -0.00076195 8.0144e+05 2024-05-08 22:01:25,997 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.155105 Performance: 59.513 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:01:33,982 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 89.203 -23572 9776.7 -33349 -33349 -0.00047622 -0.00038097 -0.00019049 8.0168e+05 2024-05-08 22:01:49,539 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.173674 Performance: 59.516 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:02:00,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 90.134 -23665 9878.7 -33544 -33544 -0.00038097 -0.0007429 -0.00053336 8.0187e+05 2024-05-08 22:02:16,504 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.154146 Performance: 59.518 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:02:45,851 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 88.618 -23943 9712.7 -33656 -33656 -0.00037145 -0.00052384 -0.00030478 8.0212e+05 2024-05-08 22:03:01,832 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.162033 Performance: 59.508 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:03:15,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 89.411 -23832 9799.6 -33632 -33632 -8.5719e-05 -0.00072385 -0.00045717 8.0231e+05 2024-05-08 22:03:30,974 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.154616 Performance: 59.508 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:03:37,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 90.207 -23751 9886.8 -33638 -33638 -0.00053336 -0.00030478 -0.00036193 8.0253e+05 2024-05-08 22:03:53,677 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.156989 Performance: 59.512 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:04:00,717 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 90.733 -23502 9944.5 -33446 -33446 3.8097e-05 -0.00030478 -0.00055241 8.0278e+05 2024-05-08 22:04:16,643 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.160566 Performance: 59.515 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:04:29,465 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 92.04 -23631 10088 -33719 -33719 0.00013334 -0.00053336 -0.00056194 8.0297e+05 2024-05-08 22:04:45,027 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.144391 Performance: 59.516 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:04:56,601 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 90.725 -23650 9943.6 -33593 -33593 -0.0006667 -0.00041907 -0.00041907 8.032e+05 2024-05-08 22:05:20,896 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.162953 Performance: 59.512 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:05:30,987 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 87.439 -24208 9583.4 -33791 -33791 -0.00034288 -0.00045717 -0.00068575 8.0343e+05 2024-05-08 22:05:46,747 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.153468 Performance: 59.513 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:05:57,161 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 91.472 -23727 10025 -33753 -33753 -0.00041431 -0.00038097 -0.00054289 8.0367e+05 2024-05-08 22:06:13,883 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.143696 Performance: 59.515 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:06:42,312 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 91.476 -23701 10026 -33727 -33727 -0.00058099 -0.00041907 -9.5243e-05 8.0389e+05 2024-05-08 22:06:58,251 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.159230 Performance: 59.505 ns/day 0.403 hours/ns 3.444 steps/s 2024-05-08 22:07:30,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 90.912 -23623 9964.1 -33587 -33587 -0.00053336 -0.00051431 -0.00076195 8.0414e+05 2024-05-08 22:07:45,476 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.155222 Performance: 59.495 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:07:52,020 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 90.236 -23762 9889.9 -33652 -33652 -0.00048574 -0.00047622 -0.0003905 8.0439e+05 2024-05-08 22:08:08,863 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.159214 Performance: 59.498 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:08:31,529 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 89.996 -23711 9863.7 -33575 -33575 -0.00043812 -0.00045717 -0.00032383 8.0455e+05 2024-05-08 22:08:46,198 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.142256 Performance: 59.493 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:09:06,233 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 90.374 -23656 9905.2 -33561 -33561 -0.00030478 -7.6195e-05 -0.0003905 8.0485e+05 2024-05-08 22:09:21,254 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.154657 Performance: 59.490 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:09:40,029 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 89.733 -23862 9834.9 -33697 -33697 -0.00020954 -0.00060956 -0.00072385 8.0505e+05 2024-05-08 22:09:55,515 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.165018 Performance: 59.486 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:10:07,085 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 91.146 -23747 9989.7 -33736 -33736 -0.00036193 -0.00048574 -0.00070956 8.0528e+05 2024-05-08 22:10:22,583 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.163141 Performance: 59.488 ns/day 0.403 hours/ns 3.443 steps/s 2024-05-08 22:11:03,820 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 90.688 -23634 9939.5 -33573 -33573 -0.00064766 -0.00059051 -0.00053336 8.0556e+05 2024-05-08 22:11:19,355 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.149188 Performance: 59.471 ns/day 0.404 hours/ns 3.442 steps/s 2024-05-08 22:11:24,880 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 89.953 -23736 9859 -33595 -33595 -0.0004286 -0.00057146 -0.00049527 8.0581e+05 2024-05-08 22:11:39,706 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.139621 Performance: 59.476 ns/day 0.404 hours/ns 3.442 steps/s 2024-05-08 22:12:13,915 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 89.302 -23842 9787.6 -33630 -33630 -0.00048574 -0.00030478 -0.00034288 8.0609e+05 2024-05-08 22:12:32,659 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.158987 Performance: 59.462 ns/day 0.404 hours/ns 3.441 steps/s 2024-05-08 22:12:43,971 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 89.582 -23938 9818.3 -33756 -33756 -0.00040002 -0.00030478 -0.00043812 8.0626e+05 2024-05-08 22:13:18,712 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.149078 Performance: 59.452 ns/day 0.404 hours/ns 3.441 steps/s 2024-05-08 22:13:33,904 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 91.195 -23567 9995.1 -33562 -33562 -7.6195e-05 -0.00041907 -0.00032383 8.0656e+05 2024-05-08 22:13:49,765 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.154164 Performance: 59.451 ns/day 0.404 hours/ns 3.440 steps/s 2024-05-08 22:14:00,887 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 91.187 -23544 9994.3 -33539 -33539 -0.00060956 -0.00015239 -0.00030478 8.0681e+05 2024-05-08 22:14:16,444 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.145789 Performance: 59.452 ns/day 0.404 hours/ns 3.441 steps/s 2024-05-08 22:14:22,760 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 89.298 -23966 9787.2 -33753 -33753 -0.00045717 -0.00015239 -0.00062861 8.0701e+05 2024-05-08 22:14:38,430 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.143662 Performance: 59.457 ns/day 0.404 hours/ns 3.441 steps/s 2024-05-08 22:15:22,877 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 92.226 -23648 10108 -33756 -33756 -0.00057146 -0.00043812 -0.00076195 8.0725e+05 2024-05-08 22:15:37,288 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.144944 Performance: 59.439 ns/day 0.404 hours/ns 3.440 steps/s 2024-05-08 22:15:58,179 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 90.386 -23913 9906.4 -33820 -33820 -0.00057146 -0.00034288 -0.00072385 8.0744e+05 2024-05-08 22:16:11,977 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.141051 Performance: 59.436 ns/day 0.404 hours/ns 3.440 steps/s 2024-05-08 22:16:35,050 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 89.916 -23886 9854.9 -33741 -33741 -0.00030478 -0.00029525 -0.00049527 8.0773e+05 2024-05-08 22:16:50,771 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.156182 Performance: 59.430 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:17:11,981 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 89.062 -24118 9761.3 -33879 -33879 -9.5243e-05 -0.00049527 -0.00063813 8.0794e+05 2024-05-08 22:17:27,227 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.164238 Performance: 59.426 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:17:36,613 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 90.437 -23755 9912 -33667 -33667 -0.00026668 -0.0004286 -0.00041907 8.0819e+05 2024-05-08 22:17:52,187 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.166695 Performance: 59.428 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:18:05,802 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 88.39 -23995 9687.6 -33682 -33682 -0.00022858 -0.00045717 -0.00049527 8.084e+05 2024-05-08 22:18:21,375 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.161196 Performance: 59.428 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:18:31,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 90.821 -23798 9954.1 -33752 -33752 -0.00060956 -0.00057146 -0.00055241 8.0862e+05 2024-05-08 22:18:47,836 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.164032 Performance: 59.429 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:19:14,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 89.638 -24033 9824.4 -33857 -33857 -0.00057146 -0.00047622 -0.00069528 8.0887e+05 2024-05-08 22:19:29,873 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.156741 Performance: 59.422 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:19:52,606 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 90.569 -24041 9926.5 -33967 -33967 -0.00038097 0.00011429 -0.00054289 8.0907e+05 2024-05-08 22:20:07,771 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.150560 Performance: 59.417 ns/day 0.404 hours/ns 3.438 steps/s 2024-05-08 22:20:19,334 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 89.942 -23873 9857.7 -33731 -33731 -0.00059051 -0.00068575 -0.00054289 8.0933e+05 2024-05-08 22:20:35,622 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.150707 Performance: 59.417 ns/day 0.404 hours/ns 3.439 steps/s 2024-05-08 22:20:56,309 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 89.661 -24055 9827 -33882 -33882 -0.00068575 -0.00041907 -0.00052384 8.0957e+05 2024-05-08 22:21:12,006 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.150083 Performance: 59.413 ns/day 0.404 hours/ns 3.438 steps/s 2024-05-08 22:21:49,712 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 88.931 -23850 9746.9 -33597 -33597 -0.00029049 -0.00076195 -0.00060956 8.0982e+05 2024-05-08 22:22:05,168 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.155294 Performance: 59.399 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:22:18,350 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 89.06 -23846 9761 -33607 -33607 -0.00045717 -0.00049527 -0.00041907 8.1005e+05 2024-05-08 22:22:37,914 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.170370 Performance: 59.397 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:22:53,745 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 90.879 -23745 9960.5 -33705 -33705 -0.00064766 -0.00080005 -0.00034288 8.1031e+05 2024-05-08 22:23:19,917 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.159044 Performance: 59.389 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:23:38,368 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 89.055 -24073 9760.5 -33833 -33833 -0.00057146 -0.00077147 -0.00067623 8.1056e+05 2024-05-08 22:23:53,828 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.148111 Performance: 59.386 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:24:02,792 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 91.378 -23574 10015 -33589 -33589 -0.00049527 -0.00075242 -0.00045717 8.1081e+05 2024-05-08 22:24:18,348 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.142114 Performance: 59.389 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:24:29,394 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 89.46 -23729 9804.9 -33534 -33534 -0.0003524 -0.00052384 -0.00045717 8.1104e+05 2024-05-08 22:24:44,154 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.156095 Performance: 59.391 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:24:56,381 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 89.979 -23730 9861.8 -33592 -33592 -0.00040002 -0.00032383 -0.00060956 8.1125e+05 2024-05-08 22:25:23,133 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.148771 Performance: 59.385 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:25:36,586 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 88.475 -23980 9697 -33677 -33677 -0.00056194 -0.00020954 -0.00049527 8.1153e+05 2024-05-08 22:25:51,882 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.150160 Performance: 59.385 ns/day 0.404 hours/ns 3.437 steps/s 2024-05-08 22:26:42,607 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 89.293 -23890 9786.6 -33677 -33677 0.00011429 -0.00048574 -0.0007048 8.1175e+05 2024-05-08 22:26:58,254 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.143620 Performance: 59.364 ns/day 0.404 hours/ns 3.435 steps/s 2024-05-08 22:27:15,621 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 90.239 -23841 9890.3 -33731 -33731 -0.00049527 -0.00038097 -0.0003524 8.1198e+05 2024-05-08 22:27:38,618 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.147472 Performance: 59.357 ns/day 0.404 hours/ns 3.435 steps/s 2024-05-08 22:27:56,034 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 88.987 -23973 9753 -33726 -33726 -0.00019049 -0.00053336 -0.00044764 8.1223e+05 2024-05-08 22:28:21,282 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.170838 Performance: 59.349 ns/day 0.404 hours/ns 3.435 steps/s 2024-05-08 22:29:15,050 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 91.375 -23681 10015 -33696 -33696 -0.00084767 -0.00028573 -0.00068575 8.125e+05 2024-05-08 22:29:30,655 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.160574 Performance: 59.326 ns/day 0.405 hours/ns 3.433 steps/s 2024-05-08 22:29:40,195 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 90.448 -23757 9913.3 -33670 -33670 -0.00021906 -0.00048574 -0.00041431 8.1274e+05 2024-05-08 22:29:56,270 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.162783 Performance: 59.328 ns/day 0.405 hours/ns 3.433 steps/s 2024-05-08 22:30:17,774 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 90.662 -23885 9936.7 -33822 -33822 0.0003143 -0.00060956 -0.00023811 8.1297e+05 2024-05-08 22:30:33,401 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.154392 Performance: 59.323 ns/day 0.405 hours/ns 3.433 steps/s 2024-05-08 22:31:18,764 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 89.996 -23624 9863.7 -33488 -33488 -0.00051431 -0.00048574 -0.00047622 8.1322e+05 2024-05-08 22:31:34,465 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.143747 Performance: 59.304 ns/day 0.405 hours/ns 3.432 steps/s 2024-05-08 22:32:04,219 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 89.32 -23905 9789.6 -33695 -33695 -0.00049527 -0.00057146 -0.00053336 8.1344e+05 2024-05-08 22:32:19,660 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.143401 Performance: 59.295 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:32:46,544 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 89.459 -23993 9804.9 -33798 -33798 -0.00044764 -0.00062861 -0.00087624 8.1363e+05 2024-05-08 22:33:02,214 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.148969 Performance: 59.287 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:33:13,063 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 90.349 -23780 9902.3 -33683 -33683 -0.00033335 -0.00040002 -0.00044764 8.139e+05 2024-05-08 22:33:28,179 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.137881 Performance: 59.289 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:33:47,866 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 90.048 -24052 9869.4 -33921 -33921 -0.00060003 -0.0003905 -0.00087624 8.1413e+05 2024-05-08 22:34:03,990 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.174452 Performance: 59.285 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:34:09,663 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 90.085 -23944 9873.4 -33817 -33817 -0.00047622 -0.00041907 -0.00045717 8.1434e+05 2024-05-08 22:34:25,026 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.161983 Performance: 59.290 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:34:38,951 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 90.835 -23961 9955.6 -33917 -33917 -0.00024763 -0.00072385 -0.00067623 8.1458e+05 2024-05-08 22:34:54,607 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.165417 Performance: 59.290 ns/day 0.405 hours/ns 3.431 steps/s 2024-05-08 22:35:35,208 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 89.74 -23766 9835.6 -33601 -33601 -0.00059051 -0.00064766 -0.00020954 8.1489e+05 2024-05-08 22:35:51,608 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.165140 Performance: 59.273 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:36:06,292 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 90.84 -23641 9956.2 -33597 -33597 -0.00057146 -0.00027621 -0.00059051 8.1511e+05 2024-05-08 22:36:21,892 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.156904 Performance: 59.273 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:36:33,546 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 90.22 -23533 9888.2 -33422 -33422 -0.00034288 -0.0007048 -0.00057146 8.1534e+05 2024-05-08 22:36:51,092 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.149779 Performance: 59.273 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:37:08,254 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 91.208 -23620 9996.5 -33617 -33617 -0.00034288 -0.00022858 -0.0001762 8.1553e+05 2024-05-08 22:37:23,181 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.162710 Performance: 59.271 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:37:35,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 89.002 -23856 9754.7 -33610 -33610 -0.00043812 -0.00020001 -0.00034288 8.1575e+05 2024-05-08 22:37:50,207 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.155056 Performance: 59.272 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:38:10,948 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 90.142 -23844 9879.7 -33724 -33724 -0.0003524 -0.00055241 -0.00055241 8.1595e+05 2024-05-08 22:38:26,763 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.148120 Performance: 59.268 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:38:46,874 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 90.18 -24005 9883.8 -33889 -33889 -0.00053336 -0.00064766 -0.000781 8.1615e+05 2024-05-08 22:39:02,364 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.165064 Performance: 59.264 ns/day 0.405 hours/ns 3.430 steps/s 2024-05-08 22:39:38,264 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 90.676 -23850 9938.2 -33788 -33788 -0.00052384 -0.00060956 -0.00038097 8.164e+05 2024-05-08 22:39:53,904 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.159694 Performance: 59.251 ns/day 0.405 hours/ns 3.429 steps/s 2024-05-08 22:40:07,949 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 89.164 -23904 9772.5 -33676 -33676 -0.00015239 -0.00045717 -0.00080957 8.1665e+05 2024-05-08 22:40:22,866 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.142651 Performance: 59.251 ns/day 0.405 hours/ns 3.429 steps/s 2024-05-08 22:40:37,724 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 89.691 -24096 9830.3 -33927 -33927 -0.00043812 -0.00043812 -0.00053336 8.1684e+05 2024-05-08 22:40:55,203 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.161582 Performance: 59.249 ns/day 0.405 hours/ns 3.429 steps/s 2024-05-08 22:41:08,075 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 90.811 -23864 9953 -33817 -33817 -0.00032383 -0.00055241 -0.00081909 8.1712e+05 2024-05-08 22:41:22,367 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.148854 Performance: 59.251 ns/day 0.405 hours/ns 3.429 steps/s 2024-05-08 22:41:42,342 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 90.611 -23542 9931.1 -33473 -33473 -0.00076195 -0.00053336 -0.0007429 8.1741e+05 2024-05-08 22:41:57,261 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.144737 Performance: 59.247 ns/day 0.405 hours/ns 3.429 steps/s 2024-05-08 22:42:37,747 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 89.787 -23712 9840.8 -33552 -33552 -0.00045717 -0.00057146 -0.00036193 8.1766e+05 2024-05-08 22:42:52,446 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.158316 Performance: 59.232 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:43:06,086 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 90.791 -23980 9950.8 -33931 -33931 -0.00051431 -0.00072385 -0.00034288 8.1787e+05 2024-05-08 22:43:21,631 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.160834 Performance: 59.232 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:43:29,787 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 89.899 -23729 9853 -33582 -33582 -0.00043812 -0.00076195 -0.00041907 8.1813e+05 2024-05-08 22:43:45,558 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.159876 Performance: 59.235 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:43:58,844 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 88.558 -23761 9706 -33467 -33467 -0.00060956 -0.00049527 -0.00084767 8.184e+05 2024-05-08 22:44:14,291 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.140861 Performance: 59.236 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:44:24,983 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 90.435 -23676 9911.8 -33588 -33588 -0.00013334 -0.00060956 -0.00050479 8.1862e+05 2024-05-08 22:44:42,242 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.160576 Performance: 59.236 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:45:02,768 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 90.178 -23696 9883.7 -33580 -33580 -0.00034288 -0.00060003 -0.00040955 8.1884e+05 2024-05-08 22:45:18,847 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.150846 Performance: 59.232 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:45:38,744 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 90.771 -23894 9948.6 -33842 -33842 -0.00029525 -0.00017144 -0.00064766 8.1901e+05 2024-05-08 22:45:54,417 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.146632 Performance: 59.228 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:46:05,178 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 90.528 -23938 9922 -33860 -33860 -0.00034288 -0.00022858 -0.00049527 8.1927e+05 2024-05-08 22:46:20,239 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.149503 Performance: 59.230 ns/day 0.405 hours/ns 3.428 steps/s 2024-05-08 22:46:36,808 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 89.66 -23771 9826.9 -33598 -33598 -0.00038097 -0.00051431 -0.00045717 8.1948e+05 2024-05-08 22:46:59,528 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.161641 Performance: 59.224 ns/day 0.405 hours/ns 3.427 steps/s 2024-05-08 22:47:26,874 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 92.092 -23419 10093 -33512 -33512 -0.00041907 -0.00038097 -0.00058099 8.1972e+05 2024-05-08 22:47:42,112 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.154157 Performance: 59.217 ns/day 0.405 hours/ns 3.427 steps/s 2024-05-08 22:47:53,693 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 89.341 -23917 9791.9 -33709 -33709 -0.00038097 -0.00030478 -0.00045717 8.1999e+05 2024-05-08 22:48:09,652 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.148032 Performance: 59.218 ns/day 0.405 hours/ns 3.427 steps/s 2024-05-08 22:48:58,346 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 90.45 -24018 9913.4 -33931 -33931 -0.00047622 -0.00049527 -0.00052384 8.2022e+05 2024-05-08 22:49:13,485 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.168739 Performance: 59.198 ns/day 0.405 hours/ns 3.426 steps/s 2024-05-08 22:49:39,544 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 89.347 -23927 9792.5 -33720 -33720 -0.0007048 -0.00049527 -0.00064766 8.2048e+05 2024-05-08 22:49:54,526 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.156031 Performance: 59.191 ns/day 0.405 hours/ns 3.425 steps/s 2024-05-08 22:50:24,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 90.231 -23787 9889.5 -33676 -33676 -0.00032383 -0.00049527 -0.0007429 8.2072e+05 2024-05-08 22:50:42,650 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.151928 Performance: 59.180 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:51:02,265 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 88.952 -23769 9749.3 -33518 -33518 -0.00068575 -0.0007048 -0.00049527 8.2096e+05 2024-05-08 22:51:17,832 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.149313 Performance: 59.176 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:51:37,256 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 89.336 -23940 9791.3 -33731 -33731 -0.00055241 -0.00082862 -0.00040478 8.2116e+05 2024-05-08 22:51:53,692 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.153532 Performance: 59.173 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 22:52:04,386 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 90.09 -23548 9874 -33422 -33422 -0.00040002 -0.00060956 -0.00070956 8.2136e+05 2024-05-08 22:52:20,141 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.163539 Performance: 59.174 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 22:52:28,835 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 90.243 -23886 9890.7 -33777 -33777 -0.00068575 -0.00047622 -0.00060956 8.2159e+05 2024-05-08 22:52:45,272 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.156940 Performance: 59.176 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:52:57,164 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 90.471 -23847 9915.7 -33762 -33762 -0.00037145 -0.00038097 -0.00087624 8.2185e+05 2024-05-08 22:53:12,370 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.144452 Performance: 59.178 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:53:24,012 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 91.358 -23616 10013 -33629 -33629 -0.00060956 -0.00040955 -0.00064766 8.221e+05 2024-05-08 22:53:39,010 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.144653 Performance: 59.179 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:54:06,780 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 89.259 -23591 9782.9 -33374 -33374 -0.00041907 -0.00038097 -0.00038097 8.2231e+05 2024-05-08 22:54:21,982 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.157601 Performance: 59.171 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 22:54:33,077 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 89.712 -24001 9832.5 -33834 -33834 -0.00048574 -0.00045717 -0.00065718 8.2249e+05 2024-05-08 22:54:47,953 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.159204 Performance: 59.173 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 22:54:56,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 91.021 -23823 9976 -33799 -33799 -0.00060956 -0.00056194 -0.0006667 8.2274e+05 2024-05-08 22:55:11,954 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.158380 Performance: 59.176 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:55:20,966 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 90.267 -23880 9893.4 -33774 -33774 -0.00028573 -4.7622e-05 -0.00021906 8.2297e+05 2024-05-08 22:55:36,244 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.139162 Performance: 59.179 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:55:53,267 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 90.836 -23737 9955.8 -33693 -33693 -0.00046669 -0.00073337 -0.00064766 8.2325e+05 2024-05-08 22:56:08,755 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.159820 Performance: 59.177 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:56:21,226 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 90.427 -23784 9910.9 -33695 -33695 -0.00036193 -0.00075719 -0.0007048 8.2345e+05 2024-05-08 22:56:37,236 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.158736 Performance: 59.177 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:56:46,566 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 91.049 -23689 9979 -33668 -33668 -0.00036193 -0.00050479 -0.00045717 8.2368e+05 2024-05-08 22:57:02,130 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.164125 Performance: 59.180 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:57:11,369 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 89.487 -24198 9807.8 -34006 -34006 -0.00036193 -0.00060956 -0.00024763 8.2386e+05 2024-05-08 22:57:27,342 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.154829 Performance: 59.182 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:57:41,868 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 90.926 -23907 9965.6 -33872 -33872 -0.00033335 -0.00036193 -0.00032383 8.2413e+05 2024-05-08 22:57:56,540 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.129258 Performance: 59.182 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:58:24,983 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 90.213 -23753 9887.5 -33640 -33640 -0.00032383 -0.00038097 -0.00047622 8.2442e+05 2024-05-08 22:58:40,563 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.149399 Performance: 59.174 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 22:58:49,529 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 89.134 -23993 9769.2 -33762 -33762 -0.00024763 -0.00045717 -0.00091434 8.2465e+05 2024-05-08 22:59:05,136 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.156528 Performance: 59.176 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:59:19,090 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 88.757 -23969 9727.8 -33697 -33697 -0.00046669 -0.00056194 -0.00036193 8.2487e+05 2024-05-08 22:59:34,070 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.145523 Performance: 59.176 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 22:59:45,999 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 89.027 -24240 9757.5 -33998 -33998 -0.00028573 -0.000781 -0.00051431 8.25e+05 2024-05-08 23:00:01,858 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.153304 Performance: 59.177 ns/day 0.406 hours/ns 3.425 steps/s 2024-05-08 23:00:33,528 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 91.664 -23737 10046 -33784 -33784 -0.00041907 -0.00053336 -0.00053336 8.2527e+05 2024-05-08 23:00:49,129 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.155872 Performance: 59.167 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 23:01:13,324 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 90.719 -23842 9942.9 -33785 -33785 -0.00024763 -0.00032859 -0.00055241 8.2555e+05 2024-05-08 23:01:29,780 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.157693 Performance: 59.160 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 23:01:40,816 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 88.765 -24163 9728.8 -33892 -33892 -0.00038097 -0.00033335 -0.00053813 8.2576e+05 2024-05-08 23:02:05,737 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.154650 Performance: 59.157 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:02:14,650 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 89.488 -23951 9808 -33759 -33759 -0.00041907 -0.00041907 -0.00011429 8.2599e+05 2024-05-08 23:02:30,292 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.152701 Performance: 59.159 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 23:02:39,948 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 89.723 -23869 9833.8 -33703 -33703 -0.0007048 -0.00050479 -0.00063337 8.262e+05 2024-05-08 23:02:58,955 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.137854 Performance: 59.160 ns/day 0.406 hours/ns 3.424 steps/s 2024-05-08 23:03:18,054 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 88.856 -23974 9738.7 -33713 -33713 -0.00053336 -0.00028573 -0.00017144 8.264e+05 2024-05-08 23:03:33,054 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.130338 Performance: 59.157 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:04:04,740 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 89.354 -24079 9793.3 -33873 -33873 -0.00034288 -0.00060956 -0.00055241 8.2665e+05 2024-05-08 23:04:20,972 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.156624 Performance: 59.146 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:04:29,050 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 90.615 -23937 9931.5 -33869 -33869 -0.00049527 -0.00038097 -0.00037145 8.2688e+05 2024-05-08 23:04:44,799 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.168509 Performance: 59.149 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:04:54,179 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 90.056 -23894 9870.2 -33764 -33764 -0.00045717 -0.00047622 -0.00040955 8.2712e+05 2024-05-08 23:05:09,922 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.156027 Performance: 59.151 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:05:19,988 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 89.902 -24029 9853.4 -33882 -33882 -0.0006667 -0.00038097 -0.00047622 8.2732e+05 2024-05-08 23:05:35,524 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.148281 Performance: 59.154 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:05:44,186 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 90.021 -23797 9866.4 -33663 -33663 -0.00062861 -0.00049527 -0.00030954 8.2757e+05 2024-05-08 23:05:59,897 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.141498 Performance: 59.156 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:06:20,440 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 89.934 -23808 9856.9 -33664 -33664 -0.00053336 -0.0007429 -0.00022858 8.2784e+05 2024-05-08 23:06:36,219 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.154341 Performance: 59.152 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:07:02,307 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 90.835 -23869 9955.7 -33825 -33825 -0.00043812 -0.00057146 -0.00034288 8.2806e+05 2024-05-08 23:07:17,988 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.159014 Performance: 59.145 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:07:27,013 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 91.64 -23941 10044 -33985 -33985 -0.00053336 -0.00041907 -0.00049527 8.2825e+05 2024-05-08 23:07:42,188 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.135953 Performance: 59.148 ns/day 0.406 hours/ns 3.423 steps/s 2024-05-08 23:08:52,896 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 89.676 -23873 9828.6 -33701 -33701 -0.00057146 -0.00045717 -0.00072385 8.2851e+05 2024-05-08 23:09:08,769 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.154521 Performance: 59.115 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:09:24,258 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 91.56 -23733 10035 -33768 -33768 -0.00037145 -0.00051431 -0.00040002 8.2874e+05 2024-05-08 23:09:40,344 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.155487 Performance: 59.114 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:10:07,003 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 90.501 -23900 9919 -33819 -33819 -6.667e-05 -0.00026668 -0.00053336 8.2899e+05 2024-05-08 23:10:22,489 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.160703 Performance: 59.107 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:10:29,061 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 92.28 -23737 10114 -33851 -33851 -0.00022858 -0.00041907 -0.00068575 8.2923e+05 2024-05-08 23:10:44,347 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.170229 Performance: 59.111 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:10:58,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 90.621 -23802 9932.2 -33734 -33734 -0.00049527 -0.00055241 -0.00020954 8.2949e+05 2024-05-08 23:11:16,499 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.140183 Performance: 59.109 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:11:25,184 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 90.013 -23958 9865.6 -33823 -33823 -0.00011429 -0.00064766 -0.00026668 8.2967e+05 2024-05-08 23:11:40,667 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.155840 Performance: 59.112 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:11:47,847 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 88.915 -24124 9745.2 -33869 -33869 -0.00048574 -0.00038097 -0.00020954 8.2991e+05 2024-05-08 23:12:04,633 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.145007 Performance: 59.115 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:12:14,922 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 88.59 -24099 9709.6 -33809 -33809 -0.00055241 -0.00034288 -0.00060956 8.3013e+05 2024-05-08 23:12:30,206 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.150832 Performance: 59.117 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:12:36,919 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 89.035 -24123 9758.4 -33881 -33881 -0.00067623 -0.00034288 -0.00043812 8.3039e+05 2024-05-08 23:12:52,182 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.141110 Performance: 59.121 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:13:03,886 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 89.5 -24155 9809.3 -33964 -33964 -0.00034288 -0.00045717 -0.00068575 8.3062e+05 2024-05-08 23:13:19,411 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.152627 Performance: 59.122 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:13:46,396 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 90.272 -23923 9893.9 -33816 -33816 -0.00045717 -0.00028573 -0.00044764 8.309e+05 2024-05-08 23:14:01,653 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.145471 Performance: 59.115 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:14:19,187 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 90.117 -23738 9876.9 -33615 -33615 0.00017144 -0.00068575 -0.0007429 8.311e+05 2024-05-08 23:14:33,943 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.151862 Performance: 59.113 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:14:55,734 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 89.297 -24025 9787.1 -33812 -33812 -0.00045717 -0.00034764 -0.00072385 8.3131e+05 2024-05-08 23:15:11,422 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.168168 Performance: 59.109 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:15:29,686 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 89.43 -24049 9801.7 -33850 -33850 -0.00010477 -0.00045241 -0.00053336 8.3151e+05 2024-05-08 23:15:44,554 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.154973 Performance: 59.106 ns/day 0.406 hours/ns 3.421 steps/s 2024-05-08 23:16:03,479 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 90.582 -23887 9927.8 -33815 -33815 -0.00020954 -0.00020954 -0.00057146 8.3171e+05 2024-05-08 23:16:18,768 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.157142 Performance: 59.104 ns/day 0.406 hours/ns 3.420 steps/s 2024-05-08 23:16:40,143 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 89.996 -23945 9863.7 -33809 -33809 -0.00033335 -0.00049527 -0.00019049 8.3194e+05 2024-05-08 23:16:55,749 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.176079 Performance: 59.099 ns/day 0.406 hours/ns 3.420 steps/s 2024-05-08 23:17:07,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 90.028 -24104 9867.2 -33971 -33971 -0.00060956 -0.00053336 -0.00057146 8.3212e+05 2024-05-08 23:17:23,275 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.156471 Performance: 59.100 ns/day 0.406 hours/ns 3.420 steps/s 2024-05-08 23:18:05,923 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 90.085 -23712 9873.4 -33585 -33585 -0.00045717 -0.00051431 -0.00049527 8.3242e+05 2024-05-08 23:18:21,395 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.155709 Performance: 59.084 ns/day 0.406 hours/ns 3.419 steps/s 2024-05-08 23:18:52,084 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 89.698 -23953 9831 -33784 -33784 0.00034288 -0.00073337 -0.00018096 8.3262e+05 2024-05-08 23:19:07,271 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.158731 Performance: 59.074 ns/day 0.406 hours/ns 3.419 steps/s 2024-05-08 23:19:21,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 88.931 -24000 9747 -33747 -33747 -0.00038097 -0.00060956 -0.00049527 8.3289e+05 2024-05-08 23:19:37,188 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.162859 Performance: 59.074 ns/day 0.406 hours/ns 3.419 steps/s 2024-05-08 23:19:46,208 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 90.161 -23776 9881.8 -33658 -33658 -0.0003905 -0.00050479 -0.00059051 8.3313e+05 2024-05-08 23:20:01,042 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.145536 Performance: 59.077 ns/day 0.406 hours/ns 3.419 steps/s 2024-05-08 23:20:18,178 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 90.12 -24118 9877.3 -33996 -33996 -0.00057146 -0.00058099 -0.00060956 8.3331e+05 2024-05-08 23:20:32,883 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.163750 Performance: 59.076 ns/day 0.406 hours/ns 3.419 steps/s 2024-05-08 23:20:36,675 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 90.063 -23766 9871 -33637 -33637 -0.00026668 -0.00061432 -0.00055717 8.3358e+05 2024-05-08 23:21:16,963 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.134096 Performance: 59.067 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:21:30,065 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 90.509 -23727 9919.9 -33647 -33647 -4.7622e-05 -0.00034288 -0.00045717 8.3385e+05 2024-05-08 23:21:51,691 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.158536 Performance: 59.064 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:22:21,258 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 89.23 -23803 9779.7 -33583 -33583 -0.00041907 -0.00053336 -0.00053336 8.3408e+05 2024-05-08 23:22:36,427 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.159840 Performance: 59.055 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:22:43,481 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 89.36 -24084 9793.9 -33878 -33878 -0.00013334 -0.0006048 -0.00081909 8.3428e+05 2024-05-08 23:22:58,429 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.162491 Performance: 59.059 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:23:06,373 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 90.187 -23854 9884.6 -33739 -33739 -0.00068575 -0.00045717 -0.0004286 8.345e+05 2024-05-08 23:23:21,363 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.159338 Performance: 59.063 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:23:31,024 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 90.898 -23349 9962.6 -33312 -33312 -0.00036669 -0.00047622 -0.00020954 8.3481e+05 2024-05-08 23:23:46,263 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.151192 Performance: 59.065 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:23:52,874 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 90.719 -23822 9942.9 -33765 -33765 -0.00037145 -0.00040955 -0.00057146 8.3501e+05 2024-05-08 23:24:11,812 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.161775 Performance: 59.068 ns/day 0.406 hours/ns 3.418 steps/s 2024-05-08 23:25:02,210 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 89.957 -23901 9859.4 -33760 -33760 -0.00059051 -0.00032383 -0.00050479 8.3525e+05 2024-05-08 23:25:17,519 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.168530 Performance: 59.047 ns/day 0.406 hours/ns 3.417 steps/s 2024-05-08 23:25:31,098 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 89.032 -24205 9758 -33964 -33964 -0.00057146 -0.00059051 -0.00084767 8.3545e+05 2024-05-08 23:25:47,272 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.152840 Performance: 59.047 ns/day 0.406 hours/ns 3.417 steps/s 2024-05-08 23:26:15,407 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 90.377 -23729 9905.4 -33635 -33635 -0.00068575 -0.00057146 -0.00053336 8.3571e+05 2024-05-08 23:26:31,276 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.150602 Performance: 59.038 ns/day 0.407 hours/ns 3.417 steps/s 2024-05-08 23:26:50,443 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 90.773 -23830 9948.9 -33779 -33779 -0.000781 -0.00060956 -1.9049e-05 8.3599e+05 2024-05-08 23:27:06,020 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.154137 Performance: 59.035 ns/day 0.407 hours/ns 3.416 steps/s 2024-05-08 23:27:28,210 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 92.328 -23839 10119 -33958 -33958 -0.00022858 -0.00049527 -0.0003143 8.3621e+05 2024-05-08 23:27:44,002 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.161239 Performance: 59.031 ns/day 0.407 hours/ns 3.416 steps/s 2024-05-08 23:27:53,879 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 90.608 -23840 9930.7 -33771 -33771 -0.00026668 -0.00068575 1.9049e-05 8.3645e+05 2024-05-08 23:28:14,774 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.153306 Performance: 59.030 ns/day 0.407 hours/ns 3.416 steps/s 2024-05-08 23:28:38,117 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 91.567 -23774 10036 -33810 -33810 -0.00036193 -0.00049527 -0.00049527 8.3667e+05 2024-05-08 23:28:55,793 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.163882 Performance: 59.023 ns/day 0.407 hours/ns 3.416 steps/s 2024-05-08 23:29:15,273 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 89.145 -23886 9770.4 -33657 -33657 -0.00051908 -0.00064766 -0.00053336 8.3688e+05 2024-05-08 23:29:30,392 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.154447 Performance: 59.020 ns/day 0.407 hours/ns 3.416 steps/s 2024-05-08 23:29:54,403 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 89.748 -24135 9836.5 -33971 -33971 -0.0003905 -0.00026668 -0.00080005 8.3712e+05 2024-05-08 23:30:12,419 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.150152 Performance: 59.013 ns/day 0.407 hours/ns 3.415 steps/s 2024-05-08 23:30:25,447 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 89.543 -23961 9814 -33775 -33775 -0.00038097 -0.00041907 -0.00038097 8.3737e+05 2024-05-08 23:30:40,785 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.153815 Performance: 59.013 ns/day 0.407 hours/ns 3.415 steps/s 2024-05-08 23:30:52,552 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 91.311 -23747 10008 -33754 -33754 -0.00058099 -0.00060956 -0.00047622 8.3762e+05 2024-05-08 23:31:08,508 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.163002 Performance: 59.014 ns/day 0.407 hours/ns 3.415 steps/s 2024-05-08 23:31:15,811 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 90.067 -23834 9871.4 -33705 -33705 -0.00055241 -0.000781 -0.00049527 8.3789e+05 2024-05-08 23:31:34,295 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.155408 Performance: 59.016 ns/day 0.407 hours/ns 3.415 steps/s 2024-05-08 23:32:18,760 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 89.546 -23807 9814.4 -33621 -33621 -0.00057146 -0.00054289 -0.0003143 8.3816e+05 2024-05-08 23:32:34,539 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.145979 Performance: 58.999 ns/day 0.407 hours/ns 3.414 steps/s 2024-05-08 23:32:48,493 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 90.18 -23740 9883.8 -33624 -33624 -0.00020954 -0.00053336 -0.00055241 8.3837e+05 2024-05-08 23:33:03,039 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.147392 Performance: 58.999 ns/day 0.407 hours/ns 3.414 steps/s 2024-05-08 23:33:26,567 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 89.822 -23823 9844.6 -33667 -33667 -0.00068575 -0.00049527 -0.00044288 8.3856e+05 2024-05-08 23:33:42,101 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.152703 Performance: 58.994 ns/day 0.407 hours/ns 3.414 steps/s 2024-05-08 23:33:57,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 90.708 -23671 9941.7 -33613 -33613 -0.00060003 -0.0006667 -0.00038097 8.3885e+05 2024-05-08 23:34:12,243 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.156082 Performance: 58.993 ns/day 0.407 hours/ns 3.414 steps/s 2024-05-08 23:34:35,299 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 91.242 -23850 10000 -33850 -33850 -0.00020954 -0.00041907 -0.00045717 8.3904e+05 2024-05-08 23:34:50,601 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.155390 Performance: 58.988 ns/day 0.407 hours/ns 3.414 steps/s 2024-05-08 23:35:10,312 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 90.27 -23854 9893.7 -33747 -33747 -0.00062861 -0.00045717 -0.00041907 8.3928e+05 2024-05-08 23:35:26,367 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.144837 Performance: 58.985 ns/day 0.407 hours/ns 3.413 steps/s 2024-05-08 23:35:41,837 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 90.653 -23763 9935.7 -33698 -33698 -0.00038097 -0.00059051 -0.00051908 8.3954e+05 2024-05-08 23:36:00,917 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.154579 Performance: 58.982 ns/day 0.407 hours/ns 3.413 steps/s 2024-05-08 23:36:14,644 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 90.833 -23716 9955.5 -33671 -33671 -0.0007048 -0.00060956 -0.00053336 8.3981e+05 2024-05-08 23:36:28,961 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.160709 Performance: 58.982 ns/day 0.407 hours/ns 3.413 steps/s 2024-05-08 23:37:00,527 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 90.396 -23896 9907.5 -33803 -33803 -1.9049e-05 -0.00040002 -0.00036193 8.4e+05 2024-05-08 23:37:15,357 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.177092 Performance: 58.973 ns/day 0.407 hours/ns 3.413 steps/s 2024-05-08 23:37:30,824 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 90.321 -23836 9899.3 -33735 -33735 -0.00028573 -0.00045717 -0.00068575 8.4028e+05 2024-05-08 23:37:47,075 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.157550 Performance: 58.972 ns/day 0.407 hours/ns 3.413 steps/s 2024-05-08 23:38:14,119 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 88.201 -24159 9667 -33826 -33826 -0.00036193 -0.00055241 -0.00049527 8.4052e+05 2024-05-08 23:38:29,962 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.153635 Performance: 58.964 ns/day 0.407 hours/ns 3.412 steps/s 2024-05-08 23:39:25,202 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 90.847 -23722 9957 -33679 -33679 -0.00038097 -0.00048574 -0.00028573 8.4073e+05 2024-05-08 23:39:40,736 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.155781 Performance: 58.941 ns/day 0.407 hours/ns 3.411 steps/s 2024-05-08 23:40:00,706 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 89.727 -23680 9834.2 -33514 -33514 -0.00041907 -0.00041907 -0.00045717 8.4097e+05 2024-05-08 23:40:16,370 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.147809 Performance: 58.937 ns/day 0.407 hours/ns 3.411 steps/s 2024-05-08 23:40:38,811 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 88.226 -24118 9669.7 -33788 -33788 9.5243e-05 0.0003905 -0.00067623 8.4119e+05 2024-05-08 23:40:54,175 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.164041 Performance: 58.933 ns/day 0.407 hours/ns 3.410 steps/s 2024-05-08 23:41:05,077 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 90.312 -23809 9898.3 -33707 -33707 -0.00038097 -0.00034288 -0.00067623 8.414e+05 2024-05-08 23:41:20,463 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.157252 Performance: 58.934 ns/day 0.407 hours/ns 3.411 steps/s 2024-05-08 23:41:27,798 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 88.738 -24044 9725.8 -33770 -33770 -0.00047622 -0.00055241 -0.00049527 8.4164e+05 2024-05-08 23:41:44,864 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.152876 Performance: 58.937 ns/day 0.407 hours/ns 3.411 steps/s 2024-05-08 23:42:12,510 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 91 -23808 9973.7 -33782 -33782 -0.00086672 -0.00011429 -0.00075242 8.4186e+05 2024-05-08 23:42:27,611 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.161078 Performance: 58.930 ns/day 0.407 hours/ns 3.410 steps/s 2024-05-08 23:43:00,313 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 89.886 -23930 9851.6 -33782 -33782 -0.00053336 -0.00036193 -0.00032383 8.4213e+05 2024-05-08 23:43:17,486 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.160179 Performance: 58.918 ns/day 0.407 hours/ns 3.410 steps/s 2024-05-08 23:43:56,753 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 89.936 -24060 9857.1 -33917 -33917 -0.00026668 -0.00049527 -0.0006048 8.4233e+05 2024-05-08 23:44:12,342 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.163538 Performance: 58.904 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-08 23:44:22,373 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 89.069 -24087 9762.1 -33849 -33849 8.3338e-05 -0.00050479 -0.00057146 8.4259e+05 2024-05-08 23:44:38,045 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.157891 Performance: 58.906 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-08 23:45:07,007 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 90.104 -23855 9875.5 -33731 -33731 -0.00015239 -0.00041907 -0.00053336 8.4284e+05 2024-05-08 23:45:22,398 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.162779 Performance: 58.898 ns/day 0.407 hours/ns 3.408 steps/s 2024-05-08 23:45:33,291 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 90.008 -23865 9865 -33730 -33730 -0.00034288 -0.00027621 -0.00057146 8.4307e+05 2024-05-08 23:45:52,968 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.154992 Performance: 58.897 ns/day 0.407 hours/ns 3.408 steps/s 2024-05-08 23:46:11,969 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 90.009 -23709 9865.1 -33574 -33574 -0.00040955 -0.00038097 -0.00080005 8.433e+05 2024-05-08 23:46:26,988 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.155973 Performance: 58.894 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:46:47,810 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 90.232 -24006 9889.5 -33895 -33895 -0.00053336 -0.00051431 -0.00044764 8.4345e+05 2024-05-08 23:47:03,437 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.163890 Performance: 58.890 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:47:22,083 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 89.237 -23850 9780.5 -33630 -33630 -0.00024763 -0.00038097 -0.0002143 8.4374e+05 2024-05-08 23:47:37,015 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.150644 Performance: 58.888 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:47:45,411 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 90.827 -23840 9954.8 -33795 -33795 -0.00033335 -0.00081909 -0.00023811 8.4398e+05 2024-05-08 23:48:00,060 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.154636 Performance: 58.892 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:48:17,169 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 89.742 -23903 9835.8 -33739 -33739 -0.00043812 -0.00049527 -0.00064766 8.442e+05 2024-05-08 23:48:32,788 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.169336 Performance: 58.890 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:48:41,133 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 90.043 -23859 9868.8 -33727 -33727 -0.00045717 -0.00045717 -0.00019049 8.4444e+05 2024-05-08 23:48:56,940 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.160263 Performance: 58.893 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:49:09,078 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 90.004 -23852 9864.6 -33717 -33717 -0.00049527 -0.00038097 -0.00076195 8.4465e+05 2024-05-08 23:49:25,246 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.152598 Performance: 58.893 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:49:37,118 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 88.463 -24083 9695.6 -33778 -33778 -0.00040002 -0.00051431 -0.00022858 8.4488e+05 2024-05-08 23:49:52,670 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.156279 Performance: 58.894 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:50:06,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 91.644 -23824 10044 -33869 -33869 9.5243e-06 -0.00016191 -0.00083814 8.4508e+05 2024-05-08 23:50:24,650 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.155011 Performance: 58.893 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:50:45,705 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 89.499 -24044 9809.2 -33853 -33853 -0.00047622 -0.00018096 -0.00033335 8.4528e+05 2024-05-08 23:51:01,206 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.137852 Performance: 58.889 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:51:16,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 90.763 -23674 9947.8 -33622 -33622 -0.00045717 -0.00047622 -0.00049527 8.4554e+05 2024-05-08 23:51:32,841 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.148940 Performance: 58.887 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:51:46,034 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 90.154 -23804 9881 -33685 -33685 -0.00057146 -0.00060956 -0.00089529 8.4572e+05 2024-05-08 23:52:01,403 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.163578 Performance: 58.888 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:52:13,374 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 89.812 -23989 9843.5 -33832 -33832 -0.00049527 -0.00057146 -0.00062861 8.4595e+05 2024-05-08 23:52:29,664 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.159512 Performance: 58.889 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:52:37,863 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 89.575 -23857 9817.5 -33675 -33675 -0.00049527 -0.00060241 -0.00034288 8.4617e+05 2024-05-08 23:52:54,003 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.149825 Performance: 58.891 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:52:58,854 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 89.794 -23788 9841.6 -33630 -33630 -0.00032383 -0.00060956 -0.00030002 8.4641e+05 2024-05-08 23:53:22,321 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.154848 Performance: 58.892 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:53:34,198 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 91.043 -23684 9978.4 -33662 -33662 -0.00057146 -0.00075242 -0.00055241 8.4663e+05 2024-05-08 23:53:49,820 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.152549 Performance: 58.893 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:54:04,582 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 90.707 -23712 9941.6 -33654 -33654 -0.0004286 -0.00072385 -0.00038097 8.468e+05 2024-05-08 23:54:20,296 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.162753 Performance: 58.892 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:54:35,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 89.87 -24084 9849.8 -33934 -33934 -0.00038097 -0.0003143 -0.0007429 8.47e+05 2024-05-08 23:54:51,041 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.163499 Performance: 58.891 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:55:08,304 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 89.752 -23792 9837 -33629 -33629 -0.00040002 -0.00060003 -0.00032383 8.4726e+05 2024-05-08 23:55:23,685 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.155852 Performance: 58.890 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:55:42,189 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 89.698 -23994 9831.1 -33825 -33825 -0.00036193 -0.00022858 -0.0006667 8.4751e+05 2024-05-08 23:55:56,657 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.153568 Performance: 58.888 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:56:09,338 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 90.24 -23828 9890.4 -33718 -33718 -0.00051431 -0.00028573 -0.00020954 8.4775e+05 2024-05-08 23:56:24,409 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.150977 Performance: 58.889 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:56:43,638 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 91.323 -23475 10009 -33484 -33484 -0.00032383 -0.00046669 -0.00049527 8.4807e+05 2024-05-08 23:57:06,112 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.149591 Performance: 58.882 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:57:12,919 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 89.616 -23956 9822 -33778 -33778 -0.00034288 -0.00024763 -0.00049527 8.4828e+05 2024-05-08 23:57:28,346 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.147742 Performance: 58.886 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:57:38,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 88.989 -24052 9753.3 -33805 -33805 -0.00026668 -0.00022858 -0.00068575 8.4854e+05 2024-05-08 23:57:54,527 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.155700 Performance: 58.887 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:58:13,773 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 91.146 -23795 9989.8 -33785 -33785 -0.00040002 -0.00051431 -0.00060003 8.4876e+05 2024-05-08 23:58:29,778 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.161872 Performance: 58.884 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:58:36,433 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 91.073 -23977 9981.7 -33959 -33959 -0.00038097 -0.00045717 -0.00049527 8.4894e+05 2024-05-08 23:58:52,470 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.151446 Performance: 58.888 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:58:59,171 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 88.912 -24207 9744.8 -33952 -33952 -0.00053336 -0.00045717 -0.00030478 8.4923e+05 2024-05-08 23:59:15,260 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.159371 Performance: 58.891 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:59:26,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 89.052 -23871 9760.3 -33631 -33631 -0.00033335 -0.00050479 -0.00022858 8.4948e+05 2024-05-08 23:59:42,386 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.157424 Performance: 58.893 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-08 23:59:57,971 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 89.84 -23991 9846.6 -33838 -33838 -0.00038097 -0.00030478 -0.00034288 8.4969e+05 2024-05-09 00:00:13,337 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.150158 Performance: 58.892 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:00:23,418 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 89.694 -23937 9830.6 -33767 -33767 -0.00064766 -0.00052384 -0.00045717 8.4993e+05 2024-05-09 00:00:37,900 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.157871 Performance: 58.894 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:00:45,580 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 90.846 -23727 9956.9 -33684 -33684 -0.000781 -0.00040002 -0.00043812 8.5019e+05 2024-05-09 00:01:01,157 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.158733 Performance: 58.898 ns/day 0.407 hours/ns 3.408 steps/s 2024-05-09 00:01:09,597 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 91.303 -23728 10007 -33735 -33735 -0.00030478 -0.00068575 -0.00038097 8.5041e+05 2024-05-09 00:01:26,129 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.157014 Performance: 58.900 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:01:34,720 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 89.513 -23788 9810.8 -33599 -33599 -0.00050479 -0.00051431 -0.00040002 8.5065e+05 2024-05-09 00:01:48,246 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.133003 Performance: 58.904 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:01:58,787 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 90.781 -23837 9949.7 -33787 -33787 -0.00030002 -0.00040955 -0.00025716 8.5086e+05 2024-05-09 00:02:13,859 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.152870 Performance: 58.906 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:02:25,117 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 88.439 -24160 9693 -33853 -33853 -0.00060956 -0.00021906 -0.00060956 8.5105e+05 2024-05-09 00:02:40,494 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.156499 Performance: 58.908 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:02:50,316 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 89.925 -23966 9855.9 -33821 -33821 -0.00055241 -0.00045717 -0.00070956 8.5131e+05 2024-05-09 00:03:06,091 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.149560 Performance: 58.910 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:03:23,267 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 90.436 -23896 9911.9 -33808 -33808 -0.00021906 -0.00054765 -0.00060956 8.5153e+05 2024-05-09 00:03:38,713 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.144992 Performance: 58.908 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:03:45,976 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 89.893 -23899 9852.4 -33752 -33752 -0.00065718 -0.00030478 -0.00015239 8.5179e+05 2024-05-09 00:04:01,779 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.144293 Performance: 58.911 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:04:20,357 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 89.492 -23988 9808.5 -33797 -33797 -0.00022858 -0.00050479 -0.00049527 8.5204e+05 2024-05-09 00:04:35,789 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.182026 Performance: 58.909 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:04:45,749 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 90.317 -24082 9898.8 -33981 -33981 -0.00065718 -0.00053336 -0.00019049 8.5223e+05 2024-05-09 00:05:02,342 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.158831 Performance: 58.910 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:05:12,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 91.415 -23682 10019 -33702 -33702 -0.00020954 -0.00045717 -0.00053336 8.5252e+05 2024-05-09 00:05:29,120 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.134686 Performance: 58.912 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:05:47,229 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 90.194 -23779 9885.4 -33664 -33664 -0.00043812 -0.00036193 -0.00093339 8.5275e+05 2024-05-09 00:06:02,915 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.169293 Performance: 58.909 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:06:14,667 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 90.464 -23861 9915 -33776 -33776 -0.00024763 -0.00041907 -0.00038097 8.5298e+05 2024-05-09 00:06:29,935 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.162378 Performance: 58.910 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:06:38,190 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 88.938 -24327 9747.7 -34075 -34075 -0.00045241 -0.00027621 -0.00019049 8.532e+05 2024-05-09 00:06:52,935 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.163151 Performance: 58.914 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:07:13,342 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 90.014 -24039 9865.6 -33904 -33904 -0.00060956 -0.00044764 -0.00059051 8.5347e+05 2024-05-09 00:07:28,522 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.151500 Performance: 58.911 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:07:40,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 89.908 -23760 9854 -33614 -33614 -0.00034288 -0.00064766 -0.00053336 8.5374e+05 2024-05-09 00:07:54,262 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.129186 Performance: 58.913 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:08:16,317 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 90.891 -23914 9961.7 -33876 -33876 -0.00038097 -0.00045717 -0.00022858 8.5392e+05 2024-05-09 00:08:31,913 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.149789 Performance: 58.908 ns/day 0.407 hours/ns 3.409 steps/s 2024-05-09 00:09:16,777 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 90.654 -23854 9935.8 -33790 -33790 -0.00038097 -0.0004286 -0.00034288 8.5415e+05 2024-05-09 00:09:31,943 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.172330 Performance: 58.891 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:09:45,956 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 89.848 -23902 9847.5 -33750 -33750 -0.00011429 -0.00083814 -0.00022858 8.5441e+05 2024-05-09 00:10:01,805 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.151773 Performance: 58.891 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:10:17,432 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 89.652 -24004 9825.9 -33830 -33830 -0.00020954 -0.00022858 -0.00057146 8.5464e+05 2024-05-09 00:10:33,847 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.151142 Performance: 58.889 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:10:59,481 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 89.555 -23887 9815.3 -33703 -33703 -0.00019049 -0.00020954 -0.00036193 8.5484e+05 2024-05-09 00:11:14,974 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.158004 Performance: 58.883 ns/day 0.408 hours/ns 3.408 steps/s 2024-05-09 00:11:32,882 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 90.408 -23859 9908.9 -33768 -33768 -0.0003143 -0.00061908 -0.00064766 8.5508e+05 2024-05-09 00:11:56,233 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.156184 Performance: 58.876 ns/day 0.408 hours/ns 3.407 steps/s 2024-05-09 00:12:32,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 88.831 -23931 9736 -33667 -33667 7.6195e-05 -0.00026668 -0.00080005 8.553e+05 2024-05-09 00:12:47,414 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.151164 Performance: 58.864 ns/day 0.408 hours/ns 3.407 steps/s 2024-05-09 00:13:19,731 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 89.839 -24012 9846.5 -33858 -33858 -0.00041907 -0.00045717 -0.00087624 8.5549e+05 2024-05-09 00:13:36,104 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.155661 Performance: 58.854 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:13:49,246 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 90.442 -23660 9912.6 -33573 -33573 -0.00049527 -0.00049527 -0.00036193 8.5573e+05 2024-05-09 00:14:05,325 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.165871 Performance: 58.854 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:14:12,655 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 91.114 -23482 9986.2 -33468 -33468 -7.6195e-05 -0.00041907 -0.00030478 8.5596e+05 2024-05-09 00:14:28,543 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.163817 Performance: 58.857 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:14:54,930 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 90.526 -23764 9921.8 -33686 -33686 -0.00017144 -0.00060718 -0.00041907 8.5621e+05 2024-05-09 00:15:10,493 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.171582 Performance: 58.850 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:15:20,560 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 89.851 -23877 9847.8 -33725 -33725 -0.00032383 -0.00062861 -0.00053336 8.5643e+05 2024-05-09 00:15:36,286 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.157712 Performance: 58.852 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:15:45,262 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 90 -23584 9864.1 -33448 -33448 -0.00064766 -0.00020954 -0.00045717 8.5673e+05 2024-05-09 00:16:01,293 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.151564 Performance: 58.855 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:16:12,495 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 90.107 -23775 9875.9 -33650 -33650 -0.00011429 -0.00045717 -0.00045717 8.5693e+05 2024-05-09 00:16:31,276 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.151406 Performance: 58.854 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:16:44,520 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 89.462 -23951 9805.1 -33757 -33757 3.8097e-05 -0.00053336 -0.00060956 8.5715e+05 2024-05-09 00:16:59,972 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.165567 Performance: 58.855 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:17:09,140 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 88.195 -24168 9666.3 -33834 -33834 -0.0004905 -0.00022858 -0.00046669 8.5737e+05 2024-05-09 00:17:24,462 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.157746 Performance: 58.857 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:17:29,179 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 92.329 -23633 10119 -33752 -33752 -0.00054289 -0.00034288 -0.00062861 8.5764e+05 2024-05-09 00:17:47,651 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.167729 Performance: 58.861 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:18:13,748 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 90.673 -23821 9937.9 -33759 -33759 -0.00027621 -0.00058099 -0.00075242 8.5786e+05 2024-05-09 00:18:28,731 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.147170 Performance: 58.854 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:18:36,573 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 89.262 -24213 9783.3 -33997 -33997 -0.00051431 -0.00024763 -0.00044764 8.5807e+05 2024-05-09 00:18:52,147 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.161344 Performance: 58.858 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:19:02,358 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 89.021 -23881 9756.8 -33638 -33638 -3.8097e-05 -5.7146e-05 -0.00038097 8.583e+05 2024-05-09 00:19:17,921 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.170144 Performance: 58.860 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:19:29,249 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 89.745 -23871 9836.2 -33707 -33707 -0.00034288 -0.00030478 -0.00050479 8.5854e+05 2024-05-09 00:19:45,862 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.190017 Performance: 58.860 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:20:05,036 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 90.732 -23935 9944.3 -33880 -33880 -0.00040002 -0.00020954 -0.00039526 8.5877e+05 2024-05-09 00:20:20,106 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.158760 Performance: 58.858 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:20:27,089 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 90.394 -23906 9907.3 -33813 -33813 -0.0003405 -0.00032383 -0.00040955 8.5903e+05 2024-05-09 00:20:42,415 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.156118 Performance: 58.862 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:20:51,206 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 89.511 -23900 9810.5 -33710 -33710 -0.00028573 -0.00045717 -0.00019049 8.5932e+05 2024-05-09 00:21:05,653 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.141487 Performance: 58.865 ns/day 0.408 hours/ns 3.407 steps/s 2024-05-09 00:21:25,766 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 90.045 -24039 9869.1 -33908 -33908 -0.00017144 -0.00045717 -0.00080005 8.5954e+05 2024-05-09 00:21:41,134 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.158564 Performance: 58.862 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:21:55,295 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 89.39 -24006 9797.3 -33803 -33803 -0.00071433 -0.00028573 -0.00041431 8.5975e+05 2024-05-09 00:22:16,074 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.148057 Performance: 58.859 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:22:28,253 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 89.722 -23908 9833.6 -33741 -33741 -0.00045717 -0.00051431 -0.00048098 8.6e+05 2024-05-09 00:22:43,149 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.146119 Performance: 58.860 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:23:09,292 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 90.204 -23880 9886.4 -33766 -33766 -0.00045717 -0.00025716 -0.00054289 8.6021e+05 2024-05-09 00:23:24,914 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.148841 Performance: 58.853 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:23:33,654 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 90.176 -24019 9883.4 -33902 -33902 -0.00053336 -0.00047622 -0.0004286 8.6048e+05 2024-05-09 00:23:49,135 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.151240 Performance: 58.856 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:24:35,688 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 88.459 -24203 9695.2 -33898 -33898 -0.00034288 -0.00024763 -0.0003905 8.6073e+05 2024-05-09 00:24:51,424 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.148005 Performance: 58.838 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:25:11,388 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 91.226 -23704 9998.5 -33702 -33702 -9.5243e-05 -0.00049527 -0.0006667 8.6092e+05 2024-05-09 00:25:26,780 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.166266 Performance: 58.835 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:25:51,650 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 90.197 -23860 9885.7 -33746 -33746 -0.00045717 -0.00060956 -5.7146e-05 8.6117e+05 2024-05-09 00:26:06,799 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.151116 Performance: 58.829 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:26:26,830 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 89.845 -23816 9847.1 -33663 -33663 -0.00036193 -0.00048574 -0.00026668 8.6144e+05 2024-05-09 00:26:42,269 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.158194 Performance: 58.826 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:26:53,896 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 90.593 -23973 9929.1 -33902 -33902 -0.00022858 -0.00049527 -0.00057146 8.6165e+05 2024-05-09 00:27:08,970 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.147872 Performance: 58.827 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:27:18,495 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 89.226 -23822 9779.3 -33602 -33602 -0.00041907 -0.00045717 -0.00048574 8.6196e+05 2024-05-09 00:27:33,848 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.148222 Performance: 58.830 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:27:40,674 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 90.851 -23687 9957.4 -33645 -33645 -0.00028573 -0.00043812 -0.00047622 8.6216e+05 2024-05-09 00:27:56,779 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.153387 Performance: 58.833 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:28:05,151 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 90.842 -23919 9956.4 -33876 -33876 -0.00030478 -0.00024763 -0.00019049 8.6238e+05 2024-05-09 00:28:20,355 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.166145 Performance: 58.836 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:28:30,960 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 90.651 -23616 9935.4 -33551 -33551 -0.00078576 -0.00046669 -0.00011429 8.6264e+05 2024-05-09 00:28:46,448 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.166329 Performance: 58.838 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:28:54,940 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 89.409 -23904 9799.3 -33703 -33703 -0.00011429 -0.00050479 -0.00041907 8.6283e+05 2024-05-09 00:29:10,297 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.162058 Performance: 58.841 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:29:24,387 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 90.188 -23852 9884.8 -33736 -33736 -0.00051431 -0.00053336 -0.00034288 8.6306e+05 2024-05-09 00:29:40,436 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.153711 Performance: 58.841 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:29:47,038 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 90.637 -23624 9933.9 -33558 -33558 -0.00030478 -0.0003143 -0.00026668 8.633e+05 2024-05-09 00:30:06,898 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.128636 Performance: 58.842 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:30:14,835 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 90.14 -23981 9879.5 -33860 -33860 -0.00086672 -0.00040002 -0.00038097 8.6354e+05 2024-05-09 00:30:31,401 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.142592 Performance: 58.845 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:30:40,690 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 89.918 -23906 9855.1 -33761 -33761 -0.00041907 -0.00054289 -0.00047622 8.6377e+05 2024-05-09 00:30:58,349 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.152849 Performance: 58.846 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:31:07,597 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 90.103 -24016 9875.4 -33892 -33892 -0.00080005 -0.00038097 -0.00059051 8.6398e+05 2024-05-09 00:31:23,014 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.158910 Performance: 58.849 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:31:34,503 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 90.941 -23761 9967.2 -33729 -33729 -0.00029525 -0.0005667 -0.00067623 8.6427e+05 2024-05-09 00:31:49,858 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.155313 Performance: 58.850 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:32:06,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 90.307 -23824 9897.8 -33721 -33721 0.00019049 -0.00064766 -0.00043812 8.6448e+05 2024-05-09 00:32:22,594 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.157863 Performance: 58.848 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:32:37,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 89.953 -23737 9858.9 -33596 -33596 -0.0006667 -0.00041907 -0.00051431 8.6473e+05 2024-05-09 00:32:52,349 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.154316 Performance: 58.848 ns/day 0.408 hours/ns 3.406 steps/s 2024-05-09 00:33:11,748 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 89.655 -23889 9826.3 -33716 -33716 -0.00045717 -0.00034288 -0.00034288 8.6495e+05 2024-05-09 00:33:27,407 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.165782 Performance: 58.845 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:33:39,447 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 91.365 -23743 10014 -33756 -33756 -0.00032383 -0.00060956 -0.00038097 8.6523e+05 2024-05-09 00:33:57,526 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.143591 Performance: 58.844 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:34:44,068 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 90.395 -23759 9907.4 -33667 -33667 -0.00040002 -0.00030478 -0.00026668 8.6545e+05 2024-05-09 00:34:58,454 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.154696 Performance: 58.827 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:35:15,058 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 90.52 -23708 9921.1 -33629 -33629 -0.00054289 -0.00055241 -0.00054765 8.6572e+05 2024-05-09 00:35:29,865 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.153721 Performance: 58.826 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:35:37,039 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 89.989 -23931 9862.9 -33794 -33794 -0.00064766 -0.00041907 -0.00028573 8.6591e+05 2024-05-09 00:35:52,679 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.157522 Performance: 58.830 ns/day 0.408 hours/ns 3.405 steps/s 2024-05-09 00:36:09,413 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 89.905 -23965 9853.7 -33819 -33819 -0.00049527 -0.00037145 -0.00045717 8.6615e+05 2024-05-09 00:36:24,960 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.153754 Performance: 58.828 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:36:37,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 89.483 -24022 9807.5 -33830 -33830 -0.00045717 -8.5719e-05 -0.00085719 8.6641e+05 2024-05-09 00:36:55,111 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.164148 Performance: 58.828 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:37:23,998 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 89.921 -24012 9855.5 -33868 -33868 -0.00053336 -0.00057146 -0.00057146 8.6668e+05 2024-05-09 00:37:39,490 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.156628 Performance: 58.820 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:37:52,110 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 89.43 -23986 9801.6 -33787 -33787 -0.00036193 -0.00055241 -0.00068575 8.6689e+05 2024-05-09 00:38:07,620 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.160496 Performance: 58.820 ns/day 0.408 hours/ns 3.404 steps/s 2024-05-09 00:38:30,270 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 91.613 -23653 10041 -33694 -33694 -0.00047622 -0.00068575 -0.00041907 8.671e+05 2024-05-09 00:39:00,308 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.147499 Performance: 58.808 ns/day 0.408 hours/ns 3.403 steps/s 2024-05-09 00:39:19,555 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 90.558 -23860 9925.2 -33785 -33785 -0.00040002 -0.00019049 -0.00036669 8.6737e+05 2024-05-09 00:39:34,152 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.148138 Performance: 58.805 ns/day 0.408 hours/ns 3.403 steps/s 2024-05-09 00:39:43,112 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 90.792 -23869 9950.9 -33820 -33820 -0.00076195 -0.00057146 -0.00057146 8.676e+05 2024-05-09 00:39:58,285 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.155194 Performance: 58.808 ns/day 0.408 hours/ns 3.403 steps/s 2024-05-09 00:40:35,839 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 91.372 -23897 10014 -33912 -33912 -0.00036193 -0.00034288 -0.00048098 8.6781e+05 2024-05-09 00:40:52,568 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.161444 Performance: 58.795 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:41:18,152 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 90.853 -23829 9957.6 -33787 -33787 -0.00045717 -0.00038097 -0.00057146 8.6806e+05 2024-05-09 00:41:33,146 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.135228 Performance: 58.789 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:42:16,271 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 89.565 -23953 9816.4 -33769 -33769 0.00028573 -0.00040002 -0.00023811 8.6828e+05 2024-05-09 00:42:31,594 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.142369 Performance: 58.773 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:42:42,661 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 90.259 -23796 9892.5 -33688 -33688 -0.00049527 -0.00055241 -0.00065718 8.6856e+05 2024-05-09 00:42:58,784 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.148384 Performance: 58.774 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:43:06,260 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 90.937 -23746 9966.9 -33713 -33713 -0.00044288 -0.00056194 -0.00051431 8.6872e+05 2024-05-09 00:43:21,782 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.150389 Performance: 58.778 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:44:04,042 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 88.803 -24043 9732.9 -33776 -33776 -0.00014287 -0.00060956 -0.00022858 8.6896e+05 2024-05-09 00:44:19,375 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.158862 Performance: 58.763 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:44:27,105 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 90.435 -23907 9911.8 -33819 -33819 -0.00032383 -0.00068575 -0.00032383 8.692e+05 2024-05-09 00:44:42,476 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.154840 Performance: 58.766 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:44:51,331 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 88.627 -24115 9713.6 -33828 -33828 -0.00051431 -0.00080005 -0.00022858 8.6947e+05 2024-05-09 00:45:06,793 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.158822 Performance: 58.769 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:45:25,972 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 90.025 -23987 9866.9 -33854 -33854 -0.00049527 -7.6195e-05 -0.00045717 8.6971e+05 2024-05-09 00:45:41,516 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.154083 Performance: 58.766 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:45:53,572 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 89.573 -23955 9817.3 -33772 -33772 -0.00015239 -0.00028573 -0.00072385 8.6998e+05 2024-05-09 00:46:09,655 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.151441 Performance: 58.767 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:46:16,667 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 88.829 -23925 9735.8 -33660 -33660 -0.00045717 -0.00044764 -0.00041907 8.7023e+05 2024-05-09 00:46:32,578 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.145470 Performance: 58.770 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:46:47,391 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 88.046 -24093 9649.9 -33743 -33743 -0.00028573 -6.667e-05 -0.00034288 8.7046e+05 2024-05-09 00:47:03,058 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.153803 Performance: 58.770 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:47:14,668 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 89.643 -24042 9825 -33867 -33867 -0.00041907 -0.00053336 -0.00049527 8.707e+05 2024-05-09 00:47:30,989 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.157161 Performance: 58.770 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:47:44,952 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 89.194 -24192 9775.8 -33968 -33968 -0.00051431 -9.5243e-05 -0.00072385 8.7092e+05 2024-05-09 00:48:00,060 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.156485 Performance: 58.771 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:48:05,601 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 89.86 -24015 9848.8 -33864 -33864 -0.0006667 -0.00053336 -0.00060956 8.712e+05 2024-05-09 00:48:21,058 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.147433 Performance: 58.775 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:48:30,824 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 89.738 -23842 9835.4 -33678 -33678 -0.00047622 -0.00028573 -0.00046669 8.7148e+05 2024-05-09 00:48:46,540 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.146020 Performance: 58.777 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:49:01,427 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 89.614 -24178 9821.8 -34000 -34000 -0.00027621 -0.00036193 -0.00029525 8.7169e+05 2024-05-09 00:49:17,016 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.149659 Performance: 58.777 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:49:39,054 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 90.394 -24035 9907.3 -33942 -33942 -0.00055241 -0.00048574 -0.00060956 8.7192e+05 2024-05-09 00:49:54,636 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.154634 Performance: 58.772 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:50:01,805 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 88.327 -24043 9680.7 -33723 -33723 -0.00083814 -0.00041907 -0.00049527 8.7217e+05 2024-05-09 00:50:16,135 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.143487 Performance: 58.776 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:50:26,079 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 89.61 -24068 9821.4 -33890 -33890 -0.00043812 -0.00041907 -0.00025716 8.724e+05 2024-05-09 00:50:45,322 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.172010 Performance: 58.777 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:50:53,942 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 89.386 -23978 9796.9 -33775 -33775 -0.00024763 -0.00054289 -0.00028573 8.7264e+05 2024-05-09 00:51:09,658 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.153496 Performance: 58.779 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:51:15,923 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 88.443 -23917 9693.4 -33610 -33610 -0.00076195 -0.00060003 -0.00055241 8.729e+05 2024-05-09 00:51:31,282 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.152403 Performance: 58.783 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:51:37,767 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 90.296 -23695 9896.6 -33591 -33591 -0.00051431 -0.0004286 -0.00022858 8.731e+05 2024-05-09 00:51:55,297 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.162396 Performance: 58.786 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:52:23,017 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 90.199 -23941 9885.9 -33827 -33827 -0.00072385 -0.00030478 -0.00053336 8.733e+05 2024-05-09 00:52:38,560 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.167921 Performance: 58.779 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:52:44,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 90.412 -24071 9909.3 -33980 -33980 -0.00030478 -0.00026668 -0.00053336 8.7351e+05 2024-05-09 00:52:59,782 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.159428 Performance: 58.783 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:53:12,794 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 89.885 -23740 9851.5 -33591 -33591 -0.0006667 -0.00026668 -0.00060956 8.7381e+05 2024-05-09 00:53:28,861 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.163358 Performance: 58.783 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:53:43,159 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 90.747 -23819 9946 -33765 -33765 -0.00015239 -0.00045717 -0.00076195 8.7401e+05 2024-05-09 00:53:58,850 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.151011 Performance: 58.783 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:54:20,966 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 91.347 -23679 10012 -33691 -33691 -0.00015239 -0.0007048 -0.00080957 8.7424e+05 2024-05-09 00:54:36,776 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.162832 Performance: 58.779 ns/day 0.408 hours/ns 3.402 steps/s 2024-05-09 00:55:06,423 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 91.336 -23799 10011 -33809 -33809 -0.00045717 -0.00060956 -0.00052384 8.7447e+05 2024-05-09 00:55:22,371 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.158074 Performance: 58.770 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:55:40,130 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 90.235 -23968 9889.9 -33858 -33858 -0.00034288 -0.00041907 -0.00090481 8.7472e+05 2024-05-09 00:55:56,025 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.161863 Performance: 58.768 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:56:04,817 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 91.584 -23706 10038 -33744 -33744 -0.00024763 -7.6195e-05 -0.00076195 8.7496e+05 2024-05-09 00:56:20,137 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.157772 Performance: 58.770 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:56:33,955 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 90.177 -23786 9883.5 -33669 -33669 -0.00049527 -0.00068575 -0.00080005 8.7523e+05 2024-05-09 00:56:49,247 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.151164 Performance: 58.771 ns/day 0.408 hours/ns 3.401 steps/s 2024-05-09 00:57:24,030 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 90.454 -23631 9913.9 -33545 -33545 -0.00068575 -0.00059051 -0.00049527 8.7547e+05 2024-05-09 00:57:40,204 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.143857 Performance: 58.759 ns/day 0.408 hours/ns 3.400 steps/s 2024-05-09 00:58:17,225 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 90.887 -23708 9961.3 -33669 -33669 -0.00049527 -0.00063813 -0.00049527 8.7569e+05 2024-05-09 00:58:32,656 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.161554 Performance: 58.747 ns/day 0.409 hours/ns 3.400 steps/s 2024-05-09 00:58:42,350 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 90.004 -23895 9864.6 -33759 -33759 -0.00048098 -0.00049527 -0.000781 8.7592e+05 2024-05-09 00:58:57,590 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.162522 Performance: 58.749 ns/day 0.409 hours/ns 3.400 steps/s 2024-05-09 00:59:13,667 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 89.605 -23849 9820.8 -33670 -33670 -0.00081909 -0.0004286 -0.00072385 8.7617e+05 2024-05-09 00:59:29,928 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.145484 Performance: 58.748 ns/day 0.409 hours/ns 3.400 steps/s 2024-05-09 01:00:28,532 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 90.258 -23829 9892.4 -33721 -33721 -0.00042383 -0.00060956 -0.00043812 8.7641e+05 2024-05-09 01:00:44,871 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.157916 Performance: 58.724 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:01:11,464 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 89.256 -23858 9782.6 -33641 -33641 -0.00049527 -0.00057146 -0.00081909 8.7662e+05 2024-05-09 01:01:25,875 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.192162 Performance: 58.717 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:01:55,035 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 90.038 -23910 9868.2 -33779 -33779 -0.00089529 -0.00045717 -0.00049527 8.7685e+05 2024-05-09 01:02:10,685 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.142132 Performance: 58.709 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:02:19,755 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 89.927 -23974 9856.1 -33831 -33831 -0.00041907 -0.00063813 -0.00041907 8.7705e+05 2024-05-09 01:02:35,033 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.148600 Performance: 58.712 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:02:50,500 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 90.014 -23832 9865.7 -33698 -33698 -0.00057146 -0.00049527 -0.00014287 8.7733e+05 2024-05-09 01:03:05,891 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.189475 Performance: 58.711 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:03:13,955 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 88.756 -23885 9727.8 -33613 -33613 -0.00044764 -0.00020954 -0.00045717 8.7758e+05 2024-05-09 01:03:29,584 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.160599 Performance: 58.714 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:03:39,865 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 90.438 -23879 9912.1 -33791 -33791 -0.00043812 -0.0006667 -0.00072385 8.778e+05 2024-05-09 01:03:55,928 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.171131 Performance: 58.716 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:04:08,613 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 89.073 -23704 9762.5 -33467 -33467 -5.7146e-05 -0.00040002 -0.00019049 8.7809e+05 2024-05-09 01:04:24,134 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.143955 Performance: 58.717 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:04:46,361 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 90.469 -23848 9915.6 -33763 -33763 -0.00032383 -0.00059051 -0.00062861 8.7828e+05 2024-05-09 01:05:02,581 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.161071 Performance: 58.712 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:05:13,889 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 90.733 -23634 9944.4 -33579 -33579 -0.00053336 -0.00053336 -0.00024763 8.7859e+05 2024-05-09 01:05:30,082 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.142912 Performance: 58.713 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:05:40,446 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 89.886 -23705 9851.6 -33556 -33556 -0.00055241 -0.00060956 -0.00038097 8.7883e+05 2024-05-09 01:05:56,100 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.156876 Performance: 58.715 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:06:09,010 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 90.13 -24030 9878.4 -33908 -33908 -0.00045717 -0.00064766 -0.00018096 8.7908e+05 2024-05-09 01:06:23,533 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.152394 Performance: 58.716 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:06:39,546 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 89.714 -24115 9832.7 -33947 -33947 -0.00059051 -0.00053336 -0.00015239 8.7926e+05 2024-05-09 01:06:55,482 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.160009 Performance: 58.714 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:07:17,067 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 89.709 -23891 9832.2 -33724 -33724 -0.00048574 -0.00047622 -0.00064766 8.7951e+05 2024-05-09 01:07:32,700 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.151548 Performance: 58.710 ns/day 0.409 hours/ns 3.398 steps/s 2024-05-09 01:08:14,295 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 89.203 -24209 9776.7 -33986 -33986 -0.00022858 -0.00026668 -0.00020954 8.7974e+05 2024-05-09 01:08:31,063 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.149770 Performance: 58.695 ns/day 0.409 hours/ns 3.397 steps/s 2024-05-09 01:09:04,501 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 90.868 -23856 9959.2 -33815 -33815 -0.00040002 -0.00034288 -0.000781 8.8001e+05 2024-05-09 01:09:21,556 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.144119 Performance: 58.684 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:09:35,375 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 89.962 -23781 9860 -33641 -33641 -0.00011429 -0.00071433 -0.00057146 8.8027e+05 2024-05-09 01:09:50,991 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.159926 Performance: 58.684 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:10:12,170 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 90.285 -23912 9895.3 -33807 -33807 -0.00040002 -0.00057146 -0.00045717 8.8048e+05 2024-05-09 01:10:27,737 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.148920 Performance: 58.680 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:10:39,125 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 89.33 -23825 9790.6 -33615 -33615 -0.00072385 -0.00038097 -0.00047622 8.807e+05 2024-05-09 01:10:54,947 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.164755 Performance: 58.681 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:11:06,231 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 89.37 -23989 9795.1 -33784 -33784 -0.00060956 -0.00030478 -0.00061908 8.809e+05 2024-05-09 01:11:21,636 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.154168 Performance: 58.683 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:11:36,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 89.565 -23790 9816.5 -33606 -33606 -0.00087624 -0.00068575 -0.00052384 8.8115e+05 2024-05-09 01:11:51,869 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.173629 Performance: 58.682 ns/day 0.409 hours/ns 3.396 steps/s 2024-05-09 01:12:45,406 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 91.165 -23889 9991.8 -33881 -33881 -0.00049527 -0.0007429 -0.00030478 8.8133e+05 2024-05-09 01:13:02,775 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.132293 Performance: 58.660 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:13:10,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 90.21 -23973 9887.2 -33860 -33860 -0.00045717 -0.00060956 -7.6195e-05 8.8158e+05 2024-05-09 01:13:25,819 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.172913 Performance: 58.664 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:13:40,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 89.622 -24041 9822.7 -33863 -33863 -0.00011429 -0.00072385 -0.00060956 8.8181e+05 2024-05-09 01:13:55,078 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.139239 Performance: 58.664 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:14:04,846 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 90.062 -23937 9870.9 -33808 -33808 -0.00024763 -0.00026668 -0.00013334 8.8211e+05 2024-05-09 01:14:20,880 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.143354 Performance: 58.666 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:14:28,533 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 89.626 -23959 9823.2 -33783 -33783 -0.00028573 -0.00060956 -0.00037145 8.8229e+05 2024-05-09 01:14:43,981 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.139527 Performance: 58.669 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:14:56,456 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 90.576 -23915 9927.2 -33843 -33843 -0.00040002 -0.00044764 -0.00017144 8.8254e+05 2024-05-09 01:15:11,237 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.144608 Performance: 58.670 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:15:26,242 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 90.567 -23943 9926.3 -33869 -33869 -0.00045717 -0.00045717 -0.00060956 8.8273e+05 2024-05-09 01:15:43,027 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.151727 Performance: 58.669 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:16:12,833 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 90.72 -23545 9943 -33488 -33488 -0.00040002 -0.00011429 -0.00071433 8.8305e+05 2024-05-09 01:16:26,578 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.138011 Performance: 58.662 ns/day 0.409 hours/ns 3.395 steps/s 2024-05-09 01:16:59,725 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 89.741 -23845 9835.8 -33681 -33681 -0.00045717 -0.00040002 -0.00080005 8.8328e+05 2024-05-09 01:17:14,541 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.147785 Performance: 58.652 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:17:33,161 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 90.331 -24028 9900.4 -33929 -33929 -0.00057146 -0.00076195 -0.00038097 8.8348e+05 2024-05-09 01:18:00,135 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.141319 Performance: 58.643 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:18:16,481 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 90.738 -23868 9945 -33813 -33813 -0.00057146 -0.00034288 -0.00054289 8.8371e+05 2024-05-09 01:18:31,264 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.142192 Performance: 58.642 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:18:44,060 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 89.569 -24077 9816.9 -33894 -33894 -3.8097e-05 -0.00081909 -0.00052384 8.8392e+05 2024-05-09 01:18:57,845 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.137069 Performance: 58.644 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:19:06,583 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 90.472 -23921 9915.8 -33837 -33837 -0.00028573 -0.00057146 -0.00033335 8.8417e+05 2024-05-09 01:19:20,965 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.162192 Performance: 58.647 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:19:28,726 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 90.379 -23678 9905.6 -33584 -33584 -0.00061908 -0.00051431 -0.0007048 8.8446e+05 2024-05-09 01:19:44,358 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.148878 Performance: 58.651 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:19:51,342 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 90.22 -23845 9888.2 -33733 -33733 -0.00032383 -0.00034288 -0.00019049 8.8469e+05 2024-05-09 01:20:12,961 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.141502 Performance: 58.651 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:20:35,891 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 89.4 -23893 9798.4 -33692 -33692 -0.0007429 -0.00062384 -0.00047622 8.8494e+05 2024-05-09 01:20:49,335 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.136731 Performance: 58.647 ns/day 0.409 hours/ns 3.394 steps/s 2024-05-09 01:21:19,620 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 89.501 -23820 9809.5 -33629 -33629 -0.00043812 -0.0007429 -0.00041907 8.8516e+05 2024-05-09 01:21:34,236 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.140272 Performance: 58.639 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:21:53,370 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 89.62 -23888 9822.4 -33711 -33711 -0.00053336 -0.00057146 -0.00060956 8.8536e+05 2024-05-09 01:22:18,325 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.141010 Performance: 58.632 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:22:28,898 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 90.211 -23979 9887.2 -33866 -33866 -0.00019049 -0.0007048 -0.00043812 8.8559e+05 2024-05-09 01:22:48,361 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.137948 Performance: 58.631 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:23:12,543 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 90.027 -23936 9867 -33803 -33803 -0.00036193 -0.00034288 -0.00062861 8.8577e+05 2024-05-09 01:23:27,519 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.139910 Performance: 58.626 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:23:40,437 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 90.107 -23681 9875.8 -33557 -33557 -0.00028573 -0.00024287 -0.00062861 8.8606e+05 2024-05-09 01:23:54,697 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.158837 Performance: 58.627 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:24:12,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 89.601 -24002 9820.3 -33823 -33823 -0.0004905 -0.00049527 -0.00053336 8.8629e+05 2024-05-09 01:24:26,603 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.146232 Performance: 58.626 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:24:43,866 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 88.998 -23992 9754.2 -33747 -33747 -0.00060956 -0.00060956 -0.00043812 8.8654e+05 2024-05-09 01:24:57,941 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.140047 Performance: 58.625 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:25:10,991 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 90.199 -23726 9885.9 -33612 -33612 -0.00049527 -0.00047622 -0.00060956 8.868e+05 2024-05-09 01:25:25,192 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.143209 Performance: 58.626 ns/day 0.409 hours/ns 3.393 steps/s 2024-05-09 01:25:56,059 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 91.663 -23716 10046 -33762 -33762 -0.00019049 -0.00034288 -0.00059051 8.8703e+05 2024-05-09 01:26:10,149 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.153958 Performance: 58.618 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:26:39,967 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 92.034 -23774 10087 -33861 -33861 -0.00063813 -0.00075242 -0.00064766 8.8722e+05 2024-05-09 01:26:55,787 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.177493 Performance: 58.610 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:27:05,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 88.886 -24322 9742.1 -34064 -34064 -0.00046669 -0.00082862 -0.00081909 8.8744e+05 2024-05-09 01:27:19,893 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.133251 Performance: 58.613 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:27:37,952 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 90.442 -23914 9912.6 -33826 -33826 -0.00049527 -0.0006667 -0.00026668 8.8768e+05 2024-05-09 01:27:51,166 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.139266 Performance: 58.612 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:28:04,121 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 90.744 -23944 9945.7 -33889 -33889 -0.00053336 -0.00036193 -0.00064766 8.879e+05 2024-05-09 01:28:18,457 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.143797 Performance: 58.613 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:28:31,571 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 91.251 -23791 10001 -33792 -33792 -0.00068575 -0.00022858 -0.00076195 8.881e+05 2024-05-09 01:28:46,428 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.135302 Performance: 58.614 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:29:03,058 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 89.432 -23946 9801.9 -33748 -33748 -0.00030478 -0.00055241 -0.00068575 8.8834e+05 2024-05-09 01:29:17,990 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.149635 Performance: 58.613 ns/day 0.409 hours/ns 3.392 steps/s 2024-05-09 01:29:47,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 89.706 -23904 9831.9 -33736 -33736 -0.00019049 -0.00075242 -0.00012382 8.8857e+05 2024-05-09 01:30:02,042 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.130072 Performance: 58.605 ns/day 0.410 hours/ns 3.391 steps/s 2024-05-09 01:30:49,253 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 89.522 -24126 9811.8 -33938 -33938 -0.00024763 -0.00040002 -0.00060956 8.8883e+05 2024-05-09 01:31:05,667 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.137912 Performance: 58.587 ns/day 0.410 hours/ns 3.390 steps/s 2024-05-09 01:31:29,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 90.182 -23887 9884 -33771 -33771 -0.00053336 -0.00026668 -0.00059051 8.8903e+05 2024-05-09 01:32:07,629 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.142011 Performance: 58.570 ns/day 0.410 hours/ns 3.389 steps/s 2024-05-09 01:32:43,895 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 90.589 -23637 9928.6 -33565 -33565 -0.00045717 -0.00049527 -0.00060956 8.8932e+05 2024-05-09 01:32:58,160 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.145928 Performance: 58.559 ns/day 0.410 hours/ns 3.389 steps/s 2024-05-09 01:33:43,947 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 90.927 -23812 9965.7 -33777 -33777 0.0001381 -0.00076195 -0.00057146 8.8951e+05 2024-05-09 01:34:24,641 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.140338 Performance: 58.530 ns/day 0.410 hours/ns 3.387 steps/s 2024-05-09 01:34:47,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 89.379 -24212 9796 -34008 -34008 -0.00025716 -0.00060003 -0.00054289 8.897e+05 2024-05-09 01:35:02,155 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.155072 Performance: 58.525 ns/day 0.410 hours/ns 3.387 steps/s 2024-05-09 01:35:22,420 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 90.923 -23771 9965.2 -33736 -33736 -0.00043812 -0.00050479 -0.00036193 8.9001e+05 2024-05-09 01:35:42,087 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.143988 Performance: 58.520 ns/day 0.410 hours/ns 3.387 steps/s 2024-05-09 01:36:09,992 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 89.816 -23874 9844 -33718 -33718 -0.00055241 -0.00026668 -0.00043812 8.9023e+05 2024-05-09 01:36:25,386 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.155946 Performance: 58.513 ns/day 0.410 hours/ns 3.386 steps/s 2024-05-09 01:37:12,884 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 88.777 -24034 9730.1 -33765 -33765 -0.00030478 -0.00076195 -0.000781 8.9045e+05 2024-05-09 01:37:27,809 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.147605 Performance: 58.496 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:37:47,437 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 90.12 -23677 9877.3 -33554 -33554 -0.00045717 -0.00058099 -0.00019049 8.9068e+05 2024-05-09 01:38:00,853 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.141837 Performance: 58.494 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:38:08,315 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 90.292 -23682 9896.1 -33578 -33578 -1.9049e-05 -0.0006667 -0.00057146 8.909e+05 2024-05-09 01:38:22,313 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.142685 Performance: 58.498 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:38:38,614 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 89.025 -24065 9757.2 -33822 -33822 -0.00041907 -0.00061432 -0.00038097 8.9109e+05 2024-05-09 01:38:53,880 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.137337 Performance: 58.497 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:39:16,001 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 90.268 -23865 9893.5 -33758 -33758 -0.00023811 -0.00060956 -0.00028573 8.9135e+05 2024-05-09 01:39:30,410 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.137148 Performance: 58.494 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:39:38,687 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 90.455 -23764 9914 -33678 -33678 -0.00038097 -0.00071433 -0.00049527 8.9158e+05 2024-05-09 01:39:52,951 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.134526 Performance: 58.497 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:40:08,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 89.585 -23785 9818.6 -33604 -33604 -0.00043812 -0.0007429 -0.00028573 8.9179e+05 2024-05-09 01:40:23,797 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.144978 Performance: 58.497 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:40:42,005 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 91.623 -23720 10042 -33762 -33762 -0.00032383 -0.00045717 -0.00051431 8.9193e+05 2024-05-09 01:40:56,430 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.145939 Performance: 58.495 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:41:23,700 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 89.474 -23789 9806.5 -33595 -33595 -0.0003905 -0.00073337 -0.00057146 8.9222e+05 2024-05-09 01:41:37,759 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.138839 Performance: 58.489 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:41:49,436 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 90.4 -23644 9907.9 -33552 -33552 -0.00045717 -0.00041907 -0.00053336 8.9245e+05 2024-05-09 01:42:02,971 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.137909 Performance: 58.491 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:42:09,320 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 90.389 -23737 9906.8 -33644 -33644 -0.00045717 -0.00043812 -0.00060956 8.9263e+05 2024-05-09 01:42:25,369 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.154336 Performance: 58.495 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:42:33,189 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 90.85 -23763 9957.2 -33720 -33720 -0.00022858 -0.00059051 -0.00076195 8.9284e+05 2024-05-09 01:42:46,776 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.143638 Performance: 58.499 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:42:58,927 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 89.157 -23876 9771.8 -33648 -33648 -0.00017144 -0.00079052 -0.00040002 8.9308e+05 2024-05-09 01:43:13,973 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.161966 Performance: 58.500 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:43:24,763 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 90.646 -23662 9934.9 -33597 -33597 -1.9049e-05 -0.00053336 -0.00081909 8.9334e+05 2024-05-09 01:43:39,314 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.148862 Performance: 58.502 ns/day 0.410 hours/ns 3.386 steps/s 2024-05-09 01:44:03,433 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 90.936 -23731 9966.7 -33698 -33698 -0.00040955 -0.00049527 -0.00064766 8.9356e+05 2024-05-09 01:44:21,147 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.139085 Performance: 58.496 ns/day 0.410 hours/ns 3.385 steps/s 2024-05-09 01:45:00,552 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 89.853 -24053 9848 -33901 -33901 -0.00034288 -0.00068575 -0.00049527 8.9378e+05 2024-05-09 01:45:13,964 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.132899 Performance: 58.484 ns/day 0.410 hours/ns 3.384 steps/s 2024-05-09 01:45:50,001 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 90.521 -23801 9921.2 -33722 -33722 -0.00061908 -0.00047622 -0.00015239 8.94e+05 2024-05-09 01:46:05,020 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.168432 Performance: 58.473 ns/day 0.410 hours/ns 3.384 steps/s 2024-05-09 01:46:38,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 89.53 -23873 9812.6 -33685 -33685 -0.00057146 -0.00050479 -0.00072385 8.9421e+05 2024-05-09 01:46:54,199 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.150380 Performance: 58.463 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:47:08,270 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 90.213 -23983 9887.4 -33870 -33870 0 -0.00032383 -0.00043812 8.9444e+05 2024-05-09 01:47:23,716 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.151448 Performance: 58.463 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:47:42,129 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 89.543 -24069 9814.1 -33884 -33884 -0.00022858 -0.00057146 -0.00045717 8.9469e+05 2024-05-09 01:48:00,377 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.146869 Performance: 58.459 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:48:12,320 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 89.028 -24033 9757.5 -33791 -33791 3.8097e-05 -0.0007048 -0.00076195 8.9491e+05 2024-05-09 01:48:27,678 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.140581 Performance: 58.460 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:48:35,934 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 89.615 -23893 9822 -33715 -33715 -0.00030478 -0.00050479 -0.00072385 8.952e+05 2024-05-09 01:48:51,187 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.145996 Performance: 58.463 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:49:07,626 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 90.26 -23896 9892.6 -33788 -33788 -0.00055241 -0.00034288 -0.00049527 8.9543e+05 2024-05-09 01:49:22,491 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.156195 Performance: 58.463 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:49:29,697 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 91.214 -23736 9997.2 -33733 -33733 -0.00038097 -0.0003143 -0.0007048 8.9566e+05 2024-05-09 01:49:47,832 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.158501 Performance: 58.465 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:49:59,599 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 89.146 -23981 9770.5 -33752 -33752 -0.00060956 -0.0003143 -0.0003905 8.9592e+05 2024-05-09 01:50:15,637 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.174320 Performance: 58.466 ns/day 0.410 hours/ns 3.383 steps/s 2024-05-09 01:50:29,413 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 89.22 -24027 9778.6 -33806 -33806 -0.00030478 -0.00053336 -0.00068575 8.9613e+05 2024-05-09 01:50:44,877 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.156009 Performance: 58.466 ns/day 0.410 hours/ns 3.383 steps/s 2024-05-09 01:50:59,168 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 89.702 -23976 9831.5 -33807 -33807 -0.00026668 -9.5243e-05 -0.00057146 8.9635e+05 2024-05-09 01:51:14,014 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.166116 Performance: 58.466 ns/day 0.410 hours/ns 3.383 steps/s 2024-05-09 01:51:49,848 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 90.093 -23567 9874.3 -33441 -33441 -0.00062861 -0.00034288 -0.0006667 8.9663e+05 2024-05-09 01:52:04,987 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.160257 Performance: 58.455 ns/day 0.411 hours/ns 3.383 steps/s 2024-05-09 01:52:30,037 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 89.873 -23884 9850.2 -33734 -33734 -0.00038097 -0.00030478 -0.00038097 8.9685e+05 2024-05-09 01:52:45,169 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.154875 Performance: 58.449 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:53:14,185 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 89.685 -23906 9829.6 -33736 -33736 -0.00080005 -0.00085719 -0.00083814 8.9711e+05 2024-05-09 01:53:28,978 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.150076 Performance: 58.442 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:53:39,457 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 90.026 -23905 9867 -33772 -33772 -0.00041907 -0.00023811 -0.00013334 8.9736e+05 2024-05-09 01:53:55,108 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.151697 Performance: 58.444 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:54:34,063 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 88.513 -24034 9701.1 -33735 -33735 -0.00043812 -0.0003524 -0.0007048 8.9762e+05 2024-05-09 01:54:49,027 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.158772 Performance: 58.431 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 01:54:55,994 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 89.769 -24076 9838.8 -33915 -33915 -0.00015239 -0.00016191 -0.00084767 8.9783e+05 2024-05-09 01:55:13,120 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.152292 Performance: 58.434 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:55:23,243 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 91.083 -23652 9982.9 -33635 -33635 -0.0007048 -0.00045717 -0.00072385 8.981e+05 2024-05-09 01:55:39,044 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.159882 Performance: 58.436 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:55:52,838 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 90.349 -23781 9902.4 -33683 -33683 -0.00068575 -0.00030478 -0.00045717 8.9829e+05 2024-05-09 01:56:08,173 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.153779 Performance: 58.436 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:56:25,029 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 89.779 -23951 9839.9 -33791 -33791 -0.00041907 -0.0004286 -0.00038097 8.9853e+05 2024-05-09 01:56:40,147 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.142461 Performance: 58.435 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:56:53,819 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 91.428 -23650 10021 -33671 -33671 -7.6195e-05 -0.00055241 -0.0006667 8.9878e+05 2024-05-09 01:57:08,679 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.149762 Performance: 58.436 ns/day 0.411 hours/ns 3.382 steps/s 2024-05-09 01:57:28,836 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 90.13 -23912 9878.3 -33791 -33791 -0.00059051 -0.00064766 -0.00027621 8.9902e+05 2024-05-09 01:57:47,377 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.159757 Performance: 58.431 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 01:58:05,161 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 91.35 -23686 10012 -33698 -33698 -0.00034288 -0.0004905 -0.00047622 8.9929e+05 2024-05-09 01:58:20,721 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.155585 Performance: 58.429 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 01:58:40,499 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 89.375 -24207 9795.6 -34002 -34002 -0.00028573 -0.00047622 -0.00068575 8.9952e+05 2024-05-09 01:58:55,426 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.151894 Performance: 58.426 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 01:59:08,312 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 89.946 -23850 9858.2 -33708 -33708 -0.00030478 -0.00052384 -0.00020954 8.9975e+05 2024-05-09 01:59:22,822 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.155032 Performance: 58.428 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 01:59:40,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 89.259 -23929 9782.9 -33712 -33712 -0.00061908 -0.00045717 -0.00045717 8.9999e+05 2024-05-09 01:59:56,439 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.166211 Performance: 58.425 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:00:05,036 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 90.382 -23826 9906 -33732 -33732 -0.0004286 -0.00055241 -0.000781 9.0021e+05 2024-05-09 02:00:21,266 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.150770 Performance: 58.428 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:00:46,440 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 90.41 -23800 9909.1 -33709 -33709 -0.00028573 -0.00049527 -0.00060956 9.0044e+05 2024-05-09 02:01:01,471 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.164599 Performance: 58.422 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:01:11,654 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 90.252 -23915 9891.7 -33806 -33806 -0.00022858 -0.00072385 -0.00022858 9.0067e+05 2024-05-09 02:01:27,167 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.174624 Performance: 58.424 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:01:34,858 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 90.837 -23774 9955.9 -33730 -33730 -0.00045717 -0.00034288 -0.00038097 9.0088e+05 2024-05-09 02:01:51,336 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.169422 Performance: 58.427 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:02:24,506 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 91.049 -23564 9979.1 -33543 -33543 -0.0003143 -0.00047622 -0.00041907 9.0116e+05 2024-05-09 02:02:40,001 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.159681 Performance: 58.417 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:02:56,188 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 88.675 -23929 9718.9 -33648 -33648 -0.00019049 -0.000781 -0.00029525 9.0135e+05 2024-05-09 02:03:10,753 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.127311 Performance: 58.417 ns/day 0.411 hours/ns 3.381 steps/s 2024-05-09 02:03:28,612 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 89.58 -23967 9818.1 -33785 -33785 5.7146e-05 -0.00076195 -0.00026668 9.016e+05 2024-05-09 02:03:45,318 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.152028 Performance: 58.414 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:04:18,617 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 89.663 -24001 9827.1 -33829 -33829 -0.00045717 -0.00045717 -0.00089529 9.0181e+05 2024-05-09 02:04:35,076 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.143354 Performance: 58.404 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:04:52,617 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 88.762 -24125 9728.5 -33853 -33853 -0.00053336 -0.0007048 -0.00072385 9.0206e+05 2024-05-09 02:05:07,217 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.161396 Performance: 58.403 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:05:19,575 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 89.099 -23933 9765.4 -33699 -33699 -0.00047622 -0.00080005 -0.00020954 9.0228e+05 2024-05-09 02:05:33,686 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.150552 Performance: 58.404 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:05:55,387 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 89.283 -24031 9785.5 -33817 -33817 -0.00045717 -0.00030478 -0.00057146 9.0249e+05 2024-05-09 02:06:11,638 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.156697 Performance: 58.400 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:06:29,454 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 90.453 -23976 9913.8 -33890 -33890 -0.00053336 -0.00026668 -0.00037145 9.0271e+05 2024-05-09 02:06:44,145 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.152213 Performance: 58.399 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:06:57,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 89.962 -23805 9859.9 -33665 -33665 -0.00044764 -0.00032383 -0.00030478 9.03e+05 2024-05-09 02:07:12,754 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.155120 Performance: 58.399 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:07:23,940 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 90.586 -23859 9928.4 -33788 -33788 -0.00027621 -0.00047622 -1.9049e-05 9.0322e+05 2024-05-09 02:07:39,060 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.149688 Performance: 58.401 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:07:54,261 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 88.644 -24221 9715.5 -33936 -33936 -0.00049527 -0.00013334 -0.00030478 9.0342e+05 2024-05-09 02:08:09,077 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.155476 Performance: 58.400 ns/day 0.411 hours/ns 3.380 steps/s 2024-05-09 02:08:42,529 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 90.846 -23685 9956.8 -33642 -33642 -0.00045717 -0.00059051 -0.0004286 9.0364e+05 2024-05-09 02:08:57,982 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.153088 Performance: 58.391 ns/day 0.411 hours/ns 3.379 steps/s 2024-05-09 02:09:13,301 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 89.747 -23918 9836.4 -33755 -33755 -0.00034288 -0.00038097 -0.00072385 9.039e+05 2024-05-09 02:09:35,113 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.145280 Performance: 58.387 ns/day 0.411 hours/ns 3.379 steps/s 2024-05-09 02:09:49,485 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 89.976 -23959 9861.5 -33820 -33820 -0.00047622 -0.00060956 -0.0007048 9.0406e+05 2024-05-09 02:10:04,608 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.148004 Performance: 58.387 ns/day 0.411 hours/ns 3.379 steps/s 2024-05-09 02:10:22,964 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 91.42 -23697 10020 -33717 -33717 0.00017144 -0.00073337 -0.00059051 9.0433e+05 2024-05-09 02:10:38,540 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.154028 Performance: 58.385 ns/day 0.411 hours/ns 3.379 steps/s 2024-05-09 02:11:01,106 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 90.191 -23701 9885 -33586 -33586 -0.00064766 -0.00062861 -0.00020954 9.0456e+05 2024-05-09 02:11:15,805 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.187013 Performance: 58.381 ns/day 0.411 hours/ns 3.379 steps/s 2024-05-09 02:11:31,333 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 90.724 -23929 9943.4 -33872 -33872 -0.00059051 -0.00034288 -0.00060956 9.0476e+05 2024-05-09 02:11:46,196 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.154841 Performance: 58.380 ns/day 0.411 hours/ns 3.378 steps/s 2024-05-09 02:12:05,805 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 90.025 -23974 9866.8 -33840 -33840 -0.00043336 -0.0004405 -0.00097148 9.0498e+05 2024-05-09 02:12:20,646 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.161979 Performance: 58.378 ns/day 0.411 hours/ns 3.378 steps/s 2024-05-09 02:13:04,504 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 89.044 -24010 9759.3 -33769 -33769 -0.00026668 -0.00049527 -0.00072385 9.0523e+05 2024-05-09 02:13:20,666 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.150851 Performance: 58.362 ns/day 0.411 hours/ns 3.377 steps/s 2024-05-09 02:13:41,044 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 90.9 -23891 9962.8 -33854 -33854 -0.00045717 -0.00051431 -0.00064766 9.0547e+05 2024-05-09 02:13:56,441 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.160191 Performance: 58.359 ns/day 0.411 hours/ns 3.377 steps/s 2024-05-09 02:14:10,712 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 88.617 -24003 9712.5 -33715 -33715 -0.00032383 7.6195e-05 -0.00045717 9.0572e+05 2024-05-09 02:14:27,552 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.156985 Performance: 58.359 ns/day 0.411 hours/ns 3.377 steps/s 2024-05-09 02:14:43,344 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 87.926 -24137 9636.8 -33773 -33773 -0.00028573 -0.00038097 -0.00044288 9.0594e+05 2024-05-09 02:14:58,843 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.154295 Performance: 58.358 ns/day 0.411 hours/ns 3.377 steps/s 2024-05-09 02:15:57,203 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 90.713 -23741 9942.2 -33684 -33684 -0.00020001 -0.0004286 -0.00043336 9.0618e+05 2024-05-09 02:16:14,893 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.151021 Performance: 58.334 ns/day 0.411 hours/ns 3.376 steps/s 2024-05-09 02:16:49,220 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 90.258 -23866 9892.4 -33758 -33758 -0.0003905 -0.00045717 -0.00053336 9.0642e+05 2024-05-09 02:17:03,617 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.162132 Performance: 58.324 ns/day 0.411 hours/ns 3.375 steps/s 2024-05-09 02:17:15,658 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 89.157 -23943 9771.7 -33714 -33714 -0.00026668 -0.00041907 -0.00022858 9.0666e+05 2024-05-09 02:17:31,875 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.165640 Performance: 58.325 ns/day 0.411 hours/ns 3.375 steps/s 2024-05-09 02:17:44,669 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 88.788 -24060 9731.3 -33791 -33791 -0.00020001 -0.00040002 3.8097e-05 9.0691e+05 2024-05-09 02:18:00,821 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.156636 Performance: 58.326 ns/day 0.411 hours/ns 3.375 steps/s 2024-05-09 02:18:25,114 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 90.296 -23724 9896.6 -33620 -33620 -0.00036193 -0.00043812 -0.00057146 9.0716e+05 2024-05-09 02:18:40,336 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.158589 Performance: 58.321 ns/day 0.412 hours/ns 3.375 steps/s 2024-05-09 02:19:08,827 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 91.164 -23736 9991.6 -33727 -33727 -0.00045717 -0.00053336 -0.0007048 9.0738e+05 2024-05-09 02:19:23,431 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.158166 Performance: 58.314 ns/day 0.412 hours/ns 3.375 steps/s 2024-05-09 02:19:35,581 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 91.645 -23852 10044 -33897 -33897 -0.00026668 -0.00049527 -0.00032383 9.0764e+05 2024-05-09 02:19:51,203 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.161464 Performance: 58.315 ns/day 0.412 hours/ns 3.375 steps/s 2024-05-09 02:20:06,333 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 88.845 -23979 9737.5 -33717 -33717 0.00022858 -0.00028573 -0.00038097 9.0784e+05 2024-05-09 02:20:22,519 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.139339 Performance: 58.314 ns/day 0.412 hours/ns 3.375 steps/s 2024-05-09 02:20:50,475 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 90.208 -23975 9886.9 -33862 -33862 -0.0007429 -0.00062861 -0.00049527 9.0805e+05 2024-05-09 02:21:05,385 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.139856 Performance: 58.307 ns/day 0.412 hours/ns 3.374 steps/s 2024-05-09 02:21:25,971 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 90.987 -23807 9972.3 -33780 -33780 -0.00030478 -0.00038097 -0.00053336 9.0828e+05 2024-05-09 02:21:41,361 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.162669 Performance: 58.304 ns/day 0.412 hours/ns 3.374 steps/s 2024-05-09 02:22:01,565 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 90.792 -23800 9950.9 -33751 -33751 -0.00034288 -0.00045717 -0.00052384 9.0848e+05 2024-05-09 02:22:19,119 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.156761 Performance: 58.300 ns/day 0.412 hours/ns 3.374 steps/s 2024-05-09 02:22:42,029 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 89.226 -23934 9779.2 -33713 -33713 -0.00060956 -0.00022858 -0.00036193 9.0876e+05 2024-05-09 02:22:57,384 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.134221 Performance: 58.295 ns/day 0.412 hours/ns 3.374 steps/s 2024-05-09 02:23:04,029 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 90.762 -23630 9947.7 -33578 -33578 -0.00025716 -0.00064766 -0.00062861 9.0897e+05 2024-05-09 02:23:19,735 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.165546 Performance: 58.299 ns/day 0.412 hours/ns 3.374 steps/s 2024-05-09 02:23:55,488 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 88.881 -24018 9741.4 -33759 -33759 -0.00050955 -0.00020001 -0.00060956 9.0918e+05 2024-05-09 02:24:10,645 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.129471 Performance: 58.288 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:24:31,463 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 88.242 -24274 9671.5 -33945 -33945 -0.00059051 -0.00036193 -0.00046193 9.0943e+05 2024-05-09 02:24:46,883 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.155987 Performance: 58.285 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:25:02,357 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 89.539 -23837 9813.6 -33650 -33650 -0.00049527 -0.0004905 -0.00034288 9.0973e+05 2024-05-09 02:25:17,354 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.161519 Performance: 58.285 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:25:25,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 90.561 -23831 9925.6 -33756 -33756 -0.00041907 -0.00083814 -0.00058099 9.0991e+05 2024-05-09 02:25:41,513 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.158463 Performance: 58.287 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:26:04,344 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 90.574 -23664 9927 -33591 -33591 -0.00023811 -0.00042383 -0.00053336 9.1022e+05 2024-05-09 02:26:19,803 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.152801 Performance: 58.283 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:26:28,634 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 90.525 -23715 9921.6 -33636 -33636 -0.00041907 -0.00038097 -0.00068575 9.1048e+05 2024-05-09 02:26:46,428 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.175677 Performance: 58.285 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:26:54,816 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 90.99 -23780 9972.7 -33753 -33753 -0.00019049 -0.00053336 -0.00053336 9.1068e+05 2024-05-09 02:27:11,520 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.159989 Performance: 58.287 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:27:25,928 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 89.47 -23949 9806.1 -33755 -33755 -0.00053336 -0.00045717 -0.00049527 9.1093e+05 2024-05-09 02:27:41,520 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.155759 Performance: 58.287 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:27:52,176 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 89.648 -23827 9825.5 -33652 -33652 -0.00055241 -0.00083814 -0.00068575 9.1118e+05 2024-05-09 02:28:07,469 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.154365 Performance: 58.289 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:28:18,372 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 90.663 -23806 9936.8 -33742 -33742 -0.00049527 -0.00047622 -0.00080005 9.114e+05 2024-05-09 02:28:33,349 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.153984 Performance: 58.290 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:28:47,826 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 90.16 -23826 9881.7 -33707 -33707 -0.00049527 -0.00038097 -0.00057146 9.1166e+05 2024-05-09 02:29:11,906 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.153101 Performance: 58.286 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:29:43,993 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 90.846 -23891 9956.8 -33848 -33848 -0.00038097 -0.0007048 -0.00076195 9.1189e+05 2024-05-09 02:29:57,460 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.154543 Performance: 58.278 ns/day 0.412 hours/ns 3.373 steps/s 2024-05-09 02:30:49,667 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 89.242 -24019 9781.1 -33800 -33800 -0.00062861 -0.00043812 -0.00072385 9.1213e+05 2024-05-09 02:31:05,045 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.140254 Performance: 58.259 ns/day 0.412 hours/ns 3.371 steps/s 2024-05-09 02:32:05,206 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 91.133 -23924 9988.3 -33912 -33912 -0.00020954 -0.00050955 -0.00080005 9.1236e+05 2024-05-09 02:32:21,122 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.154970 Performance: 58.236 ns/day 0.412 hours/ns 3.370 steps/s 2024-05-09 02:32:38,649 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 89.633 -24066 9823.9 -33890 -33890 -0.00053336 -0.00045717 -0.00064766 9.126e+05 2024-05-09 02:32:54,185 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.139571 Performance: 58.234 ns/day 0.412 hours/ns 3.370 steps/s 2024-05-09 02:33:22,338 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 88.895 -24055 9743 -33798 -33798 -0.00055241 -0.00069528 -0.00057146 9.1283e+05 2024-05-09 02:33:38,226 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.151434 Performance: 58.227 ns/day 0.412 hours/ns 3.370 steps/s 2024-05-09 02:33:49,469 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 90.921 -23760 9965.1 -33725 -33725 -0.00043812 -0.00058099 -0.00038097 9.1308e+05 2024-05-09 02:34:05,150 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.144982 Performance: 58.228 ns/day 0.412 hours/ns 3.370 steps/s 2024-05-09 02:34:32,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 90.068 -23684 9871.6 -33556 -33556 -0.00052384 -0.00086672 -0.00049527 9.1332e+05 2024-05-09 02:34:50,192 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.147046 Performance: 58.220 ns/day 0.412 hours/ns 3.369 steps/s 2024-05-09 02:35:02,111 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 90.093 -23686 9874.3 -33561 -33561 -0.00045717 -0.00047622 -0.00014287 9.1362e+05 2024-05-09 02:35:17,968 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.148908 Performance: 58.221 ns/day 0.412 hours/ns 3.369 steps/s 2024-05-09 02:35:42,794 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 90.154 -23759 9880.9 -33639 -33639 -0.00051431 -0.00061908 -0.00030478 9.1388e+05 2024-05-09 02:35:58,721 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.151255 Performance: 58.216 ns/day 0.412 hours/ns 3.369 steps/s 2024-05-09 02:36:16,737 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 89.901 -23974 9853.3 -33827 -33827 -0.00047622 -0.00057146 -0.00038097 9.1408e+05 2024-05-09 02:36:31,803 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.145913 Performance: 58.214 ns/day 0.412 hours/ns 3.369 steps/s 2024-05-09 02:36:46,719 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 90.315 -23885 9898.6 -33784 -33784 -0.00018096 -0.00090481 -0.00087624 9.143e+05 2024-05-09 02:37:11,331 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.152914 Performance: 58.209 ns/day 0.412 hours/ns 3.369 steps/s 2024-05-09 02:38:27,655 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 90.109 -23896 9876 -33772 -33772 -0.00032383 -0.00043812 -0.0006667 9.1455e+05 2024-05-09 02:38:43,546 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.156228 Performance: 58.178 ns/day 0.413 hours/ns 3.367 steps/s 2024-05-09 02:39:16,477 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 88.522 -24173 9702.2 -33875 -33875 -0.00041907 -0.0003905 -0.00072385 9.1479e+05 2024-05-09 02:39:32,896 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.152230 Performance: 58.168 ns/day 0.413 hours/ns 3.366 steps/s 2024-05-09 02:40:23,359 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 90.229 -24058 9889.2 -33947 -33947 -0.00041907 -0.00024763 -0.00083814 9.1503e+05 2024-05-09 02:40:40,999 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.136818 Performance: 58.149 ns/day 0.413 hours/ns 3.365 steps/s 2024-05-09 02:41:05,670 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 89.307 -24064 9788.2 -33852 -33852 -0.00054289 -0.00045717 -0.00019049 9.1525e+05 2024-05-09 02:41:22,469 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.156947 Performance: 58.143 ns/day 0.413 hours/ns 3.365 steps/s 2024-05-09 02:41:32,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 91.512 -23731 10030 -33760 -33760 -0.00034288 -0.00038097 -0.00064766 9.1552e+05 2024-05-09 02:41:48,299 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.147483 Performance: 58.145 ns/day 0.413 hours/ns 3.365 steps/s 2024-05-09 02:41:57,951 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 89.421 -24224 9800.6 -34025 -34025 -0.00038097 -0.00063813 -0.00060956 9.1571e+05 2024-05-09 02:42:13,732 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.134108 Performance: 58.147 ns/day 0.413 hours/ns 3.365 steps/s 2024-05-09 02:42:37,997 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 89.996 -23908 9863.7 -33771 -33771 -0.00049527 -0.00053336 -0.00053336 9.1599e+05 2024-05-09 02:43:09,353 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.140388 Performance: 58.134 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:43:15,884 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 90.599 -23746 9929.8 -33676 -33676 -0.00059051 -0.00037145 -0.00057146 9.1629e+05 2024-05-09 02:43:32,557 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.147964 Performance: 58.138 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:44:19,535 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 91.369 -23813 10014 -33827 -33827 -0.00033335 -0.00076195 -0.00062861 9.1648e+05 2024-05-09 02:44:34,764 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.150412 Performance: 58.121 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:44:45,965 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 89.719 -24083 9833.3 -33917 -33917 -0.00030478 -0.0003143 -1.4287e-05 9.1671e+05 2024-05-09 02:45:01,429 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.154675 Performance: 58.123 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:45:10,959 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 89.353 -24021 9793.2 -33814 -33814 -0.00049527 -0.00049527 -0.00019049 9.1699e+05 2024-05-09 02:45:32,138 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.150506 Performance: 58.122 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:45:43,761 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 90.581 -23815 9927.8 -33743 -33743 -0.0004286 -0.00041907 -0.00081909 9.1729e+05 2024-05-09 02:45:59,436 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.158143 Performance: 58.124 ns/day 0.413 hours/ns 3.364 steps/s 2024-05-09 02:46:24,251 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 90.175 -23899 9883.2 -33782 -33782 -0.00043812 -0.00055241 -0.00041907 9.1749e+05 2024-05-09 02:46:40,275 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.156119 Performance: 58.118 ns/day 0.413 hours/ns 3.363 steps/s 2024-05-09 02:46:58,740 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 90.97 -23886 9970.4 -33856 -33856 -0.00045717 -0.00053336 -0.00019049 9.1768e+05 2024-05-09 02:47:14,343 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.141350 Performance: 58.116 ns/day 0.413 hours/ns 3.363 steps/s 2024-05-09 02:47:46,176 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 90.971 -23759 9970.6 -33729 -33729 -0.00053336 -0.00058099 -0.00043812 9.1794e+05 2024-05-09 02:48:01,783 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.152162 Performance: 58.107 ns/day 0.413 hours/ns 3.363 steps/s 2024-05-09 02:48:28,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 89.52 -24011 9811.6 -33823 -33823 -0.00026668 -0.00032383 -0.00040002 9.1815e+05 2024-05-09 02:48:48,143 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.152750 Performance: 58.099 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:48:55,524 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 89.477 -24177 9806.8 -33984 -33984 -0.00069528 -0.00030478 -0.00053336 9.1835e+05 2024-05-09 02:49:10,213 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.141706 Performance: 58.103 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:49:27,343 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 88.6 -24002 9710.6 -33712 -33712 -0.00040002 -0.0004286 -0.00015239 9.1862e+05 2024-05-09 02:49:42,681 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.151537 Performance: 58.101 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:50:20,858 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 89.672 -23803 9828.2 -33631 -33631 -0.00030478 -0.00019049 -0.00017144 9.1887e+05 2024-05-09 02:50:36,602 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.149257 Performance: 58.089 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:50:48,752 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 90.764 -23973 9947.8 -33921 -33921 -0.0006667 -0.00040002 -0.00041907 9.1908e+05 2024-05-09 02:51:07,133 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.160295 Performance: 58.089 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:51:15,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 90.202 -23857 9886.2 -33743 -33743 -0.00056194 -0.00045717 -3.8097e-05 9.1935e+05 2024-05-09 02:51:31,378 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.161166 Performance: 58.092 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:51:49,039 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 90.027 -23754 9867.1 -33621 -33621 -0.00038097 -0.00055241 -0.00045717 9.1958e+05 2024-05-09 02:52:04,516 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.147017 Performance: 58.090 ns/day 0.413 hours/ns 3.362 steps/s 2024-05-09 02:52:32,883 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 90.392 -24066 9907.1 -33974 -33974 -0.00013334 -0.00032383 -0.00064766 9.1981e+05 2024-05-09 02:52:48,530 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.155204 Performance: 58.083 ns/day 0.413 hours/ns 3.361 steps/s 2024-05-09 02:54:47,548 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 88.814 -23968 9734.1 -33703 -33703 -0.0003524 -0.00057146 -0.00076195 9.2006e+05 2024-05-09 02:55:03,438 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.153672 Performance: 58.031 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 02:55:42,532 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 90.04 -23880 9868.5 -33748 -33748 -0.00037145 -0.00020954 -7.6195e-05 9.2028e+05 2024-05-09 02:55:58,031 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.151858 Performance: 58.019 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 02:56:16,643 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 89.69 -23801 9830.1 -33631 -33631 -0.000781 -0.00053336 -0.00057146 9.2049e+05 2024-05-09 02:56:31,912 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.141742 Performance: 58.017 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:56:49,974 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 89.465 -23904 9805.5 -33709 -33709 -0.00056194 -0.00049527 -0.00047622 9.2069e+05 2024-05-09 02:57:04,908 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.135099 Performance: 58.015 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:57:26,995 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 90.69 -23826 9939.7 -33766 -33766 -0.00026668 -0.00056194 -0.00020954 9.2091e+05 2024-05-09 02:57:48,228 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.139325 Performance: 58.008 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:58:09,642 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 90.243 -23768 9890.7 -33659 -33659 -0.00030478 -0.00072385 -0.00044764 9.2118e+05 2024-05-09 02:58:24,965 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.152091 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:58:40,934 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 88.519 -23968 9701.8 -33670 -33670 -0.00049527 -0.00064766 -0.00052384 9.2145e+05 2024-05-09 02:58:56,553 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.155542 Performance: 58.004 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:59:09,736 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 88.078 -24083 9653.5 -33737 -33737 -0.00051431 -0.00045717 -0.00051431 9.2166e+05 2024-05-09 02:59:24,860 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.158341 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 02:59:39,752 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 90.787 -23883 9950.4 -33833 -33833 -0.00049527 -0.00030478 -0.00036193 9.2191e+05 2024-05-09 02:59:55,440 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.154902 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 03:00:08,704 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 90.961 -23986 9969.5 -33956 -33956 -0.00059051 -0.00045717 -0.00041907 9.2211e+05 2024-05-09 03:00:24,079 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.143562 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 03:00:56,964 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 90.875 -23837 9960 -33797 -33797 -0.00060956 -0.00045717 -0.00032383 9.2237e+05 2024-05-09 03:01:12,257 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.157300 Performance: 57.996 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 03:01:25,852 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 89.742 -23963 9835.8 -33798 -33798 -0.00043812 -0.00045717 -0.00057146 9.226e+05 2024-05-09 03:01:40,335 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.149732 Performance: 57.997 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 03:01:49,553 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 89.573 -23757 9817.4 -33575 -33575 -0.00060956 -0.00053336 -0.00030478 9.2284e+05 2024-05-09 03:02:06,885 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.158743 Performance: 57.998 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 03:02:34,999 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 90.185 -23802 9884.3 -33686 -33686 -0.00057146 -0.00076195 -0.00068099 9.2306e+05 2024-05-09 03:02:50,880 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.158105 Performance: 57.991 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 03:03:56,894 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 89.439 -23991 9802.6 -33794 -33794 -0.00049527 -0.00053336 -0.00034288 9.2328e+05 2024-05-09 03:04:12,447 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.152105 Performance: 57.966 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 03:04:21,709 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 90.13 -23643 9878.3 -33521 -33521 -0.00047622 -0.00049527 -0.00081909 9.2353e+05 2024-05-09 03:04:38,950 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.131738 Performance: 57.968 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 03:04:56,174 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 90.2 -23738 9886 -33624 -33624 -0.0007429 -0.00030478 -0.00076195 9.238e+05 2024-05-09 03:05:14,834 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.160369 Performance: 57.965 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 03:05:46,385 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 89.834 -24023 9846 -33869 -33869 -0.00045717 -0.00060956 -0.000781 9.2399e+05 2024-05-09 03:06:01,221 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.170731 Performance: 57.957 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 03:06:19,825 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 89.139 -24012 9769.7 -33782 -33782 -3.8097e-05 -0.00048574 -0.00053336 9.2426e+05 2024-05-09 03:06:36,018 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.152597 Performance: 57.954 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 03:06:41,850 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 91.015 -23832 9975.4 -33807 -33807 -0.00057146 -0.00041907 -0.0006048 9.2451e+05 2024-05-09 03:07:14,322 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.173775 Performance: 57.950 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 03:08:09,735 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 89.442 -24041 9803 -33844 -33844 0.00014287 -0.00049527 -0.00049527 9.2474e+05 2024-05-09 03:08:25,112 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.170983 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:08:38,090 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 89.301 -24167 9787.5 -33954 -33954 -0.0003905 -0.00064766 -0.00054289 9.2493e+05 2024-05-09 03:08:53,127 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.155698 Performance: 57.931 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:09:13,472 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 89.893 -24069 9852.4 -33921 -33921 -0.00026668 -0.00080005 -0.00082862 9.2517e+05 2024-05-09 03:09:28,674 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.149128 Performance: 57.928 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:09:34,341 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 90.009 -23919 9865.1 -33785 -33785 -0.00047622 -0.00034288 -0.00068575 9.2542e+05 2024-05-09 03:09:49,860 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.145143 Performance: 57.932 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 03:10:18,559 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 90.771 -23836 9948.7 -33784 -33784 -0.00019049 -0.00068575 7.6195e-05 9.2568e+05 2024-05-09 03:10:34,031 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.159806 Performance: 57.925 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:11:03,433 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 89.687 -23999 9829.8 -33829 -33829 -0.00040955 -9.5243e-05 -0.00062861 9.2588e+05 2024-05-09 03:11:18,138 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.158317 Performance: 57.918 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:11:39,370 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 90.841 -23918 9956.3 -33875 -33875 -0.00089529 -0.00076195 -0.00025716 9.2616e+05 2024-05-09 03:11:55,428 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.153522 Performance: 57.915 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 03:12:23,541 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 90.724 -23558 9943.5 -33501 -33501 -0.00041907 -0.00058099 -0.00011429 9.264e+05 2024-05-09 03:12:39,172 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.159502 Performance: 57.908 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:12:47,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 92.068 -23382 10091 -33472 -33472 -0.00040002 -0.00059051 -0.00049527 9.2665e+05 2024-05-09 03:13:06,142 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.139653 Performance: 57.909 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:13:25,845 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 88.521 -24168 9702 -33870 -33870 -0.00054289 -0.00040002 -0.00015239 9.2682e+05 2024-05-09 03:13:41,058 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.156731 Performance: 57.907 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:13:48,784 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 90.21 -23718 9887.1 -33605 -33605 -0.00032383 -0.00051431 -0.00045717 9.2705e+05 2024-05-09 03:14:03,351 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.148911 Performance: 57.910 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:14:22,285 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 89.149 -24060 9770.8 -33831 -33831 -0.00051431 -0.0007048 -0.00065718 9.2729e+05 2024-05-09 03:14:38,117 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.162459 Performance: 57.908 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:14:45,623 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 90.003 -23678 9864.4 -33542 -33542 -0.00030478 -0.00049527 -0.00059527 9.2756e+05 2024-05-09 03:15:01,557 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.161703 Performance: 57.911 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:15:22,631 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 87.965 -24211 9641.1 -33852 -33852 -0.00068575 -0.00064766 -0.00068575 9.278e+05 2024-05-09 03:15:38,180 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.151571 Performance: 57.908 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:15:56,184 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 89.142 -24203 9770 -33973 -33973 -0.00044288 -0.00022858 -0.00068575 9.2801e+05 2024-05-09 03:16:11,814 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.161688 Performance: 57.906 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 03:16:46,491 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 89.713 -24144 9832.7 -33976 -33976 -0.00028573 -0.00057146 -0.00064766 9.2826e+05 2024-05-09 03:17:02,981 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.153585 Performance: 57.896 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 03:17:23,282 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 89.588 -23767 9818.9 -33586 -33586 -0.00041907 -0.00030478 -0.00040002 9.2851e+05 2024-05-09 03:17:38,235 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.155526 Performance: 57.893 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 03:18:07,041 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 89.77 -23770 9839 -33609 -33609 -5.7146e-05 -0.00038097 -0.00038097 9.2877e+05 2024-05-09 03:18:22,462 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.149723 Performance: 57.886 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 03:19:32,134 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 90.44 -23895 9912.4 -33808 -33808 -0.00026668 -0.00055241 -0.00038097 9.2897e+05 2024-05-09 03:19:47,862 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.159945 Performance: 57.859 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 03:19:57,074 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 89.902 -23959 9853.4 -33812 -33812 -0.00051431 -0.00059051 -0.00045717 9.292e+05 2024-05-09 03:20:12,839 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.156033 Performance: 57.861 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 03:20:57,209 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 88.298 -24024 9677.6 -33702 -33702 -0.00060956 -0.00049527 -0.00027621 9.2946e+05 2024-05-09 03:21:12,861 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.157248 Performance: 57.847 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 03:21:22,268 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 89.353 -23931 9793.2 -33724 -33724 -0.00059051 -0.00053336 -0.00053336 9.2973e+05 2024-05-09 03:21:37,411 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.154190 Performance: 57.849 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 03:22:05,261 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 90.119 -23887 9877.2 -33764 -33764 -0.00051431 -0.00062861 -0.00062861 9.3e+05 2024-05-09 03:22:20,611 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.155611 Performance: 57.843 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:22:36,185 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 91.432 -23593 10021 -33614 -33614 -0.00052384 -0.00041907 -0.00040002 9.3026e+05 2024-05-09 03:22:52,255 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.150661 Performance: 57.842 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:23:04,204 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 90.281 -23710 9894.9 -33605 -33605 -0.00061908 -0.00045717 -0.00068575 9.3048e+05 2024-05-09 03:23:20,334 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.155480 Performance: 57.843 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:23:38,154 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 90.493 -24168 9918.2 -34086 -34086 -0.00050479 -0.00065718 -0.00060956 9.3064e+05 2024-05-09 03:23:53,619 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.152729 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:24:07,702 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 91.266 -23551 10003 -33554 -33554 -0.00064766 -0.00026668 -0.00060956 9.3091e+05 2024-05-09 03:24:23,590 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.154194 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:24:39,958 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 90.469 -23964 9915.5 -33880 -33880 -0.00038097 -0.00057146 -0.00040002 9.3112e+05 2024-05-09 03:24:57,362 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.149962 Performance: 57.839 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:25:06,809 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 90.946 -23827 9967.8 -33795 -33795 -0.00034288 -0.00045717 -0.00037145 9.3138e+05 2024-05-09 03:25:23,320 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.153653 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:25:30,825 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 90.14 -23877 9879.4 -33757 -33757 -0.00017144 -0.00028573 -0.00017144 9.316e+05 2024-05-09 03:25:46,265 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.158836 Performance: 57.844 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:25:55,003 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 88.919 -24084 9745.7 -33829 -33829 -0.00036193 -0.00051431 -0.00048574 9.3184e+05 2024-05-09 03:26:13,638 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.162550 Performance: 57.846 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 03:26:42,794 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 90.76 -23726 9947.4 -33674 -33674 -0.0006667 -0.00026668 -0.00068575 9.3211e+05 2024-05-09 03:26:57,441 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.151991 Performance: 57.839 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:27:07,767 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 89.856 -23972 9848.3 -33820 -33820 0.00010477 -0.00076195 -0.00083814 9.3235e+05 2024-05-09 03:27:23,698 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.166074 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:27:35,540 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 90.045 -23706 9869.1 -33575 -33575 -0.00051431 -0.00038097 -0.00087624 9.3256e+05 2024-05-09 03:27:51,209 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.158943 Performance: 57.842 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:28:09,385 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 89.961 -23854 9859.9 -33714 -33714 -0.00060956 -0.00045717 -0.00035002 9.3278e+05 2024-05-09 03:28:25,272 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.133861 Performance: 57.840 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:28:44,049 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 91.181 -23948 9993.6 -33941 -33941 -0.00011905 -0.00062861 -0.00072385 9.3302e+05 2024-05-09 03:29:00,174 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.158251 Performance: 57.837 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:29:14,437 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 90.567 -23797 9926.2 -33723 -33723 -0.00064766 -0.00049527 -0.00073337 9.3328e+05 2024-05-09 03:29:30,283 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.141747 Performance: 57.837 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:29:49,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 89.705 -23838 9831.8 -33670 -33670 -0.00041907 -0.00034288 -0.00024763 9.3353e+05 2024-05-09 03:30:04,614 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.160765 Performance: 57.835 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:30:24,005 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 90.316 -23735 9898.8 -33634 -33634 -0.00049527 -0.00060003 -4.7622e-05 9.3376e+05 2024-05-09 03:30:39,432 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.140047 Performance: 57.833 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:30:46,609 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 90.57 -24053 9926.6 -33979 -33979 -0.00060956 -0.00049527 -0.00051431 9.3394e+05 2024-05-09 03:31:05,702 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.165207 Performance: 57.834 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:31:26,526 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 90.164 -24203 9882.1 -34086 -34086 -0.00053336 -0.00068575 -6.667e-05 9.3422e+05 2024-05-09 03:31:42,744 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.151956 Performance: 57.831 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:31:53,532 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 89.409 -23886 9799.4 -33686 -33686 -0.00053336 -0.00062861 -0.00072385 9.3448e+05 2024-05-09 03:32:09,400 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.141231 Performance: 57.832 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:32:18,099 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 89.859 -23819 9848.7 -33668 -33668 -0.00049527 -0.00076195 -0.0006667 9.3467e+05 2024-05-09 03:32:34,836 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.143828 Performance: 57.835 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:32:50,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 89.504 -24107 9809.8 -33917 -33917 -0.00038097 -0.00040002 -0.00013334 9.3494e+05 2024-05-09 03:33:11,387 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.155374 Performance: 57.831 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:33:22,504 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 89.717 -23826 9833.1 -33659 -33659 -0.00041907 -0.00072385 -0.000781 9.3519e+05 2024-05-09 03:33:38,977 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.155924 Performance: 57.832 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:33:57,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 90.281 -23717 9894.9 -33612 -33612 -0.00038097 -0.00076195 -0.00019049 9.354e+05 2024-05-09 03:34:12,425 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.159063 Performance: 57.831 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:34:21,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 90.031 -23764 9867.5 -33632 -33632 -0.00022858 -0.00067623 -0.00045717 9.3563e+05 2024-05-09 03:34:37,169 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.161829 Performance: 57.833 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:34:59,510 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 91.316 -23635 10008 -33644 -33644 -0.00017144 -0.00057146 -0.00038097 9.3585e+05 2024-05-09 03:35:15,426 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.140165 Performance: 57.829 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:35:28,869 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 90.805 -23480 9952.4 -33432 -33432 -9.5243e-05 -0.00030478 -0.00037145 9.3613e+05 2024-05-09 03:35:44,220 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.155731 Performance: 57.830 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:35:55,354 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 89.686 -23764 9829.7 -33594 -33594 -0.00064766 -0.00046669 -0.00072385 9.3638e+05 2024-05-09 03:36:11,920 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.167497 Performance: 57.831 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:36:21,595 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 89.708 -23895 9832.1 -33727 -33727 -0.00032383 -0.00037145 -0.00049527 9.3657e+05 2024-05-09 03:36:37,167 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.154838 Performance: 57.833 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:37:06,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 89.436 -23943 9802.3 -33745 -33745 -0.00041907 -0.00022858 -0.00055241 9.3683e+05 2024-05-09 03:37:21,244 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.161060 Performance: 57.826 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 03:37:32,444 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 89.922 -23949 9855.6 -33805 -33805 -0.00038097 -0.00067623 -0.00017144 9.3707e+05 2024-05-09 03:37:48,660 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.148815 Performance: 57.827 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 03:38:05,507 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 89.825 -23768 9845 -33613 -33613 -0.00038097 -0.00043812 -0.00076195 9.3736e+05 2024-05-09 03:38:20,902 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.146956 Performance: 57.826 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 03:38:27,889 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 90.634 -23994 9933.6 -33927 -33927 -0.00034288 -0.00056194 -0.00024763 9.3754e+05 2024-05-09 03:38:43,407 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.149880 Performance: 57.830 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 03:39:15,683 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 89.418 -24098 9800.3 -33898 -33898 -0.00045717 -0.00027621 -0.00060956 9.378e+05 2024-05-09 03:39:31,421 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.151147 Performance: 57.821 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 03:39:48,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 90.507 -23860 9919.6 -33780 -33780 -0.0004286 -0.00043812 -0.00072385 9.3803e+05 2024-05-09 03:40:04,167 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.149903 Performance: 57.820 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 03:40:45,228 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 90.604 -23916 9930.3 -33846 -33846 -0.00041907 -0.00051431 -0.00064766 9.3824e+05 2024-05-09 03:41:01,207 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.139450 Performance: 57.807 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 03:41:23,615 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 88.379 -24157 9686.4 -33843 -33843 -0.00033335 -0.00041907 -0.00041907 9.3849e+05 2024-05-09 03:41:39,200 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.154918 Performance: 57.803 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 03:42:03,406 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 89.987 -24045 9862.7 -33908 -33908 -0.00057146 -0.00038097 -0.00049527 9.3872e+05 2024-05-09 03:42:19,060 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.165762 Performance: 57.798 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 03:42:51,021 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 90.585 -23770 9928.2 -33698 -33698 -0.00038097 -0.00046669 -0.00045717 9.3897e+05 2024-05-09 03:43:06,517 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.157532 Performance: 57.790 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:43:27,329 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 90.211 -23964 9887.3 -33851 -33851 -0.00058099 -0.00040002 -0.00081909 9.3921e+05 2024-05-09 03:43:42,990 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.151921 Performance: 57.786 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:43:58,484 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 90.673 -23664 9937.9 -33602 -33602 -0.00038097 3.8097e-05 -0.00019049 9.3943e+05 2024-05-09 03:44:13,037 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.145645 Performance: 57.786 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:44:27,358 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 90.061 -23792 9870.8 -33662 -33662 -0.00026668 -0.00080957 -0.00085719 9.3969e+05 2024-05-09 03:44:41,469 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.151725 Performance: 57.787 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:45:18,996 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 90.207 -23667 9886.8 -33554 -33554 -0.00051431 -0.00064766 -0.00053336 9.3992e+05 2024-05-09 03:45:34,550 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.168641 Performance: 57.776 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:45:44,826 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 89.728 -23849 9834.3 -33683 -33683 -0.00045717 -0.00049527 -0.00047622 9.4014e+05 2024-05-09 03:46:00,537 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.161188 Performance: 57.778 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:46:09,148 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 90.435 -23981 9911.8 -33893 -33893 -0.00055717 -0.00034288 -0.00060956 9.4038e+05 2024-05-09 03:46:24,973 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.164467 Performance: 57.780 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:46:34,365 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 89.674 -24064 9828.4 -33893 -33893 -0.00045717 -0.00022858 -0.00041907 9.4059e+05 2024-05-09 03:46:50,248 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.161731 Performance: 57.783 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:46:58,998 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 89.652 -23929 9826 -33756 -33756 -0.00038097 -0.00041907 -0.00062861 9.4085e+05 2024-05-09 03:47:14,832 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.158031 Performance: 57.785 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:47:54,119 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 90.047 -23692 9869.2 -33561 -33561 -0.00018096 -0.00057146 -0.00049527 9.4108e+05 2024-05-09 03:48:10,122 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.130509 Performance: 57.773 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:48:22,610 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 89.344 -23806 9792.2 -33599 -33599 -0.00041907 -0.00028573 -0.00061908 9.4129e+05 2024-05-09 03:48:38,085 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.148687 Performance: 57.774 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:48:49,092 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 89.941 -23932 9857.7 -33790 -33790 -0.00028097 -0.00040002 -0.00057146 9.4151e+05 2024-05-09 03:49:04,088 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.163260 Performance: 57.776 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:49:11,045 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 90.14 -23730 9879.4 -33610 -33610 -0.00085719 -0.00053336 -0.00083814 9.4173e+05 2024-05-09 03:49:27,589 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.131039 Performance: 57.779 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:49:41,439 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 89.353 -23776 9793.2 -33570 -33570 -0.00038574 -0.00045717 -0.00038097 9.4196e+05 2024-05-09 03:49:56,337 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.130462 Performance: 57.779 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 03:50:37,919 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 90.641 -23840 9934.3 -33774 -33774 -0.00057146 -0.00040002 -0.00043812 9.4217e+05 2024-05-09 03:50:53,076 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.158331 Performance: 57.767 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:51:05,454 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 90.663 -23752 9936.7 -33688 -33688 -0.00030478 -0.00065718 -0.00022858 9.4243e+05 2024-05-09 03:51:21,122 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.172056 Performance: 57.767 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:51:34,048 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 88.988 -23949 9753.2 -33702 -33702 -0.00057146 -0.00053336 -0.00055956 9.4266e+05 2024-05-09 03:51:49,994 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.152311 Performance: 57.768 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:52:03,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 90.674 -23973 9938 -33911 -33911 -0.00057146 -0.00076195 -0.00026668 9.4287e+05 2024-05-09 03:52:18,566 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.154172 Performance: 57.769 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:52:29,975 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 91.257 -23706 10002 -33708 -33708 -0.00065718 -0.00034288 -0.00047146 9.4311e+05 2024-05-09 03:52:48,171 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.157185 Performance: 57.769 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:53:03,084 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 89.798 -23816 9842 -33658 -33658 -0.00049527 -0.00047146 -0.0005286 9.4337e+05 2024-05-09 03:53:18,637 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.163242 Performance: 57.768 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:53:29,530 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 90.304 -23883 9897.4 -33780 -33780 -0.00038097 -0.00036193 -0.0007048 9.4362e+05 2024-05-09 03:53:44,694 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.155518 Performance: 57.770 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:54:07,916 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 90.227 -23796 9889 -33685 -33685 -0.00045717 -0.00033335 -0.00060956 9.4386e+05 2024-05-09 03:54:23,479 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.177856 Performance: 57.766 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:54:34,663 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 89.928 -23921 9856.2 -33777 -33777 -0.00064766 -0.00027621 -0.00038097 9.4412e+05 2024-05-09 03:54:50,006 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.166112 Performance: 57.768 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:55:15,280 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 90.211 -23781 9887.2 -33668 -33668 -0.00041907 -0.0003905 -0.00064766 9.4434e+05 2024-05-09 03:55:30,518 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.146891 Performance: 57.763 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 03:56:02,518 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 90.201 -23762 9886.1 -33648 -33648 -0.00041907 -0.00038097 -0.0007429 9.4459e+05 2024-05-09 03:56:18,068 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.131415 Performance: 57.754 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:56:42,900 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 89.74 -23897 9835.6 -33733 -33733 -0.00079052 -0.00055241 -9.5243e-05 9.4481e+05 2024-05-09 03:56:58,330 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.165453 Performance: 57.749 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:57:06,929 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 89.44 -23568 9802.7 -33371 -33371 -0.00044764 -0.00038097 -0.00057146 9.4508e+05 2024-05-09 03:57:22,744 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.156933 Performance: 57.752 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:57:35,054 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 90.005 -23926 9864.6 -33790 -33790 -0.00063813 -0.00037145 -0.00047622 9.4529e+05 2024-05-09 03:57:50,848 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.151411 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:57:59,333 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 91.044 -23701 9978.6 -33680 -33680 -0.00061908 1.9049e-05 -0.00038097 9.4552e+05 2024-05-09 03:58:14,900 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.153835 Performance: 57.756 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:58:25,035 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 90.236 -23847 9890 -33737 -33737 -0.00049527 -0.0007429 -0.00057146 9.4572e+05 2024-05-09 03:58:40,721 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.154021 Performance: 57.758 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 03:58:52,222 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 91.293 -23441 10006 -33447 -33447 -0.00041907 -0.00049527 -0.00049527 9.4598e+05 2024-05-09 03:59:07,732 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.153871 Performance: 57.759 ns/day 0.416 hours/ns 3.343 steps/s 2024-05-09 03:59:31,793 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 89.295 -23849 9786.9 -33636 -33636 -0.00052384 -0.00026668 -0.00041907 9.4619e+05 2024-05-09 03:59:47,471 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.152067 Performance: 57.754 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:00:04,853 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 89.035 -23955 9758.3 -33713 -33713 -0.00028573 -0.00048098 -0.00022858 9.4641e+05 2024-05-09 04:00:21,598 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.162840 Performance: 57.752 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:00:33,491 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 90.343 -23573 9901.7 -33475 -33475 -0.00032383 -0.00034288 -0.00064766 9.4667e+05 2024-05-09 04:00:49,087 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.156515 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:01:05,993 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 90.312 -23887 9898.3 -33786 -33786 -0.00017144 -0.00079052 -0.00075242 9.469e+05 2024-05-09 04:01:21,484 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.147753 Performance: 57.752 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:01:33,386 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 89.983 -23670 9862.2 -33532 -33532 -0.00036193 -0.00068575 -0.0007048 9.4713e+05 2024-05-09 04:01:49,708 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.161959 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:02:01,311 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 90.208 -23893 9886.9 -33780 -33780 -0.00064766 -0.00045717 -0.00022858 9.4736e+05 2024-05-09 04:02:17,048 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.156042 Performance: 57.754 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:02:25,262 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 89.302 -23910 9787.6 -33698 -33698 -0.00026668 -0.00038097 -0.00054765 9.4755e+05 2024-05-09 04:02:40,980 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.150729 Performance: 57.757 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:02:48,339 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 90.863 -23770 9958.6 -33729 -33729 -0.00034288 -0.00064766 -0.00053336 9.478e+05 2024-05-09 04:03:03,834 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.148916 Performance: 57.760 ns/day 0.416 hours/ns 3.343 steps/s 2024-05-09 04:03:17,565 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 90.05 -23936 9869.6 -33806 -33806 -0.00020001 -0.0007048 -0.00049527 9.48e+05 2024-05-09 04:03:32,706 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.145599 Performance: 57.761 ns/day 0.416 hours/ns 3.343 steps/s 2024-05-09 04:03:45,678 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 90.06 -23813 9870.6 -33684 -33684 -7.6195e-05 -0.00034288 -0.00057146 9.4827e+05 2024-05-09 04:04:00,563 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.156211 Performance: 57.762 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 04:04:33,476 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 90.286 -23811 9895.5 -33707 -33707 -0.00045717 -0.00038097 -0.00064766 9.4849e+05 2024-05-09 04:04:48,826 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.158474 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:05:06,956 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 90.768 -23884 9948.3 -33832 -33832 -0.00045717 -0.00034288 -0.00030478 9.4873e+05 2024-05-09 04:05:24,357 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.161361 Performance: 57.751 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 04:06:06,274 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 90.296 -23862 9896.6 -33759 -33759 -0.00057146 -0.0007429 -0.00030478 9.49e+05 2024-05-09 04:06:21,700 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.161977 Performance: 57.738 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:07:09,122 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 88.806 -23810 9733.2 -33543 -33543 -0.00055241 -0.00043812 -0.00092386 9.4923e+05 2024-05-09 04:07:24,865 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.159365 Performance: 57.722 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:07:39,726 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 90.528 -24020 9922 -33941 -33941 -0.00020954 -1.4287e-05 -0.00030478 9.4938e+05 2024-05-09 04:07:55,535 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.155029 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:08:05,387 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 90.947 -23904 9967.9 -33871 -33871 -0.00048098 -0.00032383 -0.00080005 9.4966e+05 2024-05-09 04:08:20,353 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.145560 Performance: 57.724 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:08:38,973 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 89.589 -24011 9819.1 -33830 -33830 -0.00064766 -0.00047622 -0.00072385 9.4991e+05 2024-05-09 04:08:56,794 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.151464 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:09:04,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 89.058 -24016 9760.9 -33777 -33777 -0.00026668 -0.00053336 -0.00045717 9.5014e+05 2024-05-09 04:09:19,859 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.150718 Performance: 57.724 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:09:30,550 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 90.787 -24173 9950.4 -34124 -34124 -0.00068575 -0.00041907 -0.00055241 9.503e+05 2024-05-09 04:09:55,892 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.185097 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:10:02,022 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 90.137 -24041 9879.1 -33920 -33920 -0.00026668 -0.00048336 -0.00053336 9.5059e+05 2024-05-09 04:10:17,456 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.147332 Performance: 57.725 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:10:28,104 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 89.828 -24047 9845.3 -33893 -33893 -0.00061908 -0.00055241 -0.00030478 9.5081e+05 2024-05-09 04:10:43,951 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.161319 Performance: 57.727 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:10:51,692 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 89.7 -23957 9831.2 -33789 -33789 -0.00015239 -0.00045717 -0.00034526 9.5106e+05 2024-05-09 04:11:13,183 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.149820 Performance: 57.727 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:11:45,211 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 89.772 -23957 9839.1 -33796 -33796 -0.00076195 -0.00055241 -0.00034288 9.513e+05 2024-05-09 04:12:01,013 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.146801 Performance: 57.719 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:12:08,203 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 90.931 -23961 9966.1 -33927 -33927 -0.00038097 -0.00057146 -0.00072385 9.5156e+05 2024-05-09 04:12:23,925 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.148576 Performance: 57.722 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:12:40,235 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 89.127 -23940 9768.4 -33708 -33708 -0.00060003 -0.00034288 -0.0007048 9.5181e+05 2024-05-09 04:12:55,280 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.159227 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:13:23,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 90.294 -23935 9896.3 -33831 -33831 -0.00053336 -9.5243e-05 -0.00011429 9.5207e+05 2024-05-09 04:13:39,049 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.169888 Performance: 57.715 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:14:00,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 91.502 -23616 10029 -33645 -33645 -0.00080005 -0.00053336 -0.00028573 9.5229e+05 2024-05-09 04:14:16,058 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.146843 Performance: 57.711 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:14:38,659 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 90.092 -23757 9874.2 -33632 -33632 -0.00038097 -0.00041907 -0.00053336 9.5253e+05 2024-05-09 04:14:54,167 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.167745 Performance: 57.708 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:15:06,060 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 89.809 -23887 9843.2 -33730 -33730 -0.00036193 -0.00040002 -0.00068575 9.5278e+05 2024-05-09 04:15:22,029 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.163175 Performance: 57.709 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:15:33,584 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 89.64 -23915 9824.6 -33739 -33739 -0.00047622 -0.00044764 -0.00064766 9.5304e+05 2024-05-09 04:15:49,185 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.144936 Performance: 57.710 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:16:11,846 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 90.59 -23855 9928.7 -33784 -33784 5.7146e-05 -0.00059051 -0.00012382 9.5325e+05 2024-05-09 04:16:27,361 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.159594 Performance: 57.706 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 04:16:34,455 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 89.563 -23889 9816.2 -33705 -33705 -0.00049527 -0.00033335 -0.00060956 9.5351e+05 2024-05-09 04:16:51,388 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.148736 Performance: 57.709 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:17:00,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 88.876 -23970 9740.9 -33711 -33711 -0.00065242 -0.00049527 -0.00043812 9.5375e+05 2024-05-09 04:17:16,628 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.155584 Performance: 57.711 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:17:28,319 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 90.516 -23868 9920.6 -33789 -33789 -0.0007429 -0.00026668 -0.00053336 9.5397e+05 2024-05-09 04:17:52,402 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.165503 Performance: 57.708 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:18:01,959 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 88.788 -24158 9731.3 -33889 -33889 -0.00064766 -0.00032383 -0.00051431 9.5417e+05 2024-05-09 04:18:17,746 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.155951 Performance: 57.710 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:18:25,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 90.351 -23803 9902.6 -33705 -33705 0.0003524 -0.00040002 -0.00051431 9.5443e+05 2024-05-09 04:18:42,235 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.164066 Performance: 57.713 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:18:49,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 91.564 -23811 10036 -33847 -33847 -0.0003905 -0.00038097 -0.00055241 9.5468e+05 2024-05-09 04:19:05,177 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.158953 Performance: 57.716 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:19:14,791 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 90.277 -23787 9894.5 -33681 -33681 -0.00047622 -0.00038097 -0.00044764 9.5494e+05 2024-05-09 04:19:31,068 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.143853 Performance: 57.718 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:19:44,584 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 90.028 -23858 9867.2 -33725 -33725 -0.00057146 -0.00051431 -0.00037145 9.5513e+05 2024-05-09 04:20:00,209 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.166384 Performance: 57.719 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:20:14,261 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 90.916 -23615 9964.5 -33579 -33579 -0.00045717 -0.00043812 -0.00049527 9.554e+05 2024-05-09 04:20:29,658 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.163765 Performance: 57.719 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:20:37,307 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 91.949 -23771 10078 -33849 -33849 -0.00072385 -0.00026668 -0.00026668 9.5558e+05 2024-05-09 04:20:53,738 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.142225 Performance: 57.722 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:21:13,083 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 91.937 -23502 10076 -33579 -33579 -0.00010477 -0.00013334 -0.00040002 9.5583e+05 2024-05-09 04:21:28,494 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.151955 Performance: 57.719 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:21:50,812 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 89.272 -23947 9784.3 -33732 -33732 -0.000781 -0.00036193 1.9049e-05 9.5606e+05 2024-05-09 04:22:06,513 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.171307 Performance: 57.715 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:22:23,591 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 90.768 -23723 9948.3 -33671 -33671 -0.00047622 -0.00045717 -0.00011429 9.5628e+05 2024-05-09 04:22:39,559 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.149345 Performance: 57.714 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:22:56,704 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 89.47 -24062 9806.1 -33868 -33868 -0.00030478 -0.00022858 -0.00074766 9.5649e+05 2024-05-09 04:23:12,018 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.164561 Performance: 57.713 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:23:25,238 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 90.625 -23950 9932.6 -33883 -33883 -0.00049527 -0.00049527 -0.00072385 9.5669e+05 2024-05-09 04:23:40,860 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.152688 Performance: 57.713 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:23:55,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 89.838 -23765 9846.4 -33611 -33611 -0.00044764 -0.00064766 -0.00045717 9.5699e+05 2024-05-09 04:24:10,297 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.166800 Performance: 57.714 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:24:21,707 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 89.453 -24000 9804.1 -33804 -33804 -0.00036193 -0.00060956 -0.00051431 9.5723e+05 2024-05-09 04:24:36,943 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.160342 Performance: 57.715 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:24:43,067 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 89.52 -24291 9811.5 -34102 -34102 -0.00050003 -0.00062861 -7.6195e-05 9.5745e+05 2024-05-09 04:24:58,256 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.153277 Performance: 57.719 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:25:09,608 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 88.875 -24002 9740.8 -33743 -33743 -0.00076195 -0.00054289 -0.00041907 9.5771e+05 2024-05-09 04:25:26,704 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.145364 Performance: 57.720 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:25:33,910 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 89.697 -23812 9830.9 -33643 -33643 6.667e-05 -0.00020954 -0.00026668 9.5797e+05 2024-05-09 04:25:50,159 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.166431 Performance: 57.723 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:25:59,679 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 90.585 -23933 9928.3 -33861 -33861 7.6195e-05 -0.00047622 -0.00085719 9.5817e+05 2024-05-09 04:26:17,236 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.165313 Performance: 57.724 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:26:36,422 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 90.219 -24077 9888.1 -33965 -33965 -0.00017144 9.5243e-06 -0.00049527 9.5835e+05 2024-05-09 04:26:52,105 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.158277 Performance: 57.722 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:27:04,901 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 89.852 -24016 9847.9 -33864 -33864 -0.00032383 -0.00076195 -0.00013334 9.5863e+05 2024-05-09 04:27:20,228 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.161078 Performance: 57.723 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:27:39,451 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 90.421 -23935 9910.3 -33846 -33846 -0.00068575 -0.00045717 -0.00053336 9.5885e+05 2024-05-09 04:27:55,326 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.158652 Performance: 57.720 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:28:04,773 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 88.662 -24154 9717.5 -33872 -33872 -0.00041907 -0.00034288 -0.00060956 9.5909e+05 2024-05-09 04:28:19,869 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.139820 Performance: 57.723 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:28:31,449 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 90.153 -24078 9880.9 -33959 -33959 -0.00043812 -0.00049527 -0.00059051 9.5929e+05 2024-05-09 04:28:47,555 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.149648 Performance: 57.724 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:28:54,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 91.22 -23739 9997.9 -33736 -33736 -0.00040002 -0.00049527 -0.00085719 9.5952e+05 2024-05-09 04:29:14,624 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.131062 Performance: 57.725 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 04:29:55,024 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 88.859 -23994 9739 -33733 -33733 -0.00026668 -0.00032383 -0.00034288 9.5975e+05 2024-05-09 04:30:09,509 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.152440 Performance: 57.714 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:30:19,548 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 90.537 -24109 9923 -34032 -34032 -2.8573e-05 -0.00022858 -0.00030478 9.599e+05 2024-05-09 04:30:34,113 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.156447 Performance: 57.716 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 04:31:22,679 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 90.231 -23927 9889.4 -33817 -33817 -0.00059051 -0.00060956 -0.00055241 9.6018e+05 2024-05-09 04:31:38,348 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.146056 Performance: 57.700 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 04:32:10,449 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 89.675 -24165 9828.4 -33993 -33993 -0.00015239 -0.00034288 -0.00048574 9.6037e+05 2024-05-09 04:32:26,118 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.135106 Performance: 57.692 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 04:32:40,560 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 89.701 -23968 9831.3 -33799 -33799 -0.00041907 -0.00030478 -0.00038097 9.6064e+05 2024-05-09 04:32:57,853 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.155787 Performance: 57.691 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 04:33:09,564 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 90.377 -23729 9905.4 -33634 -33634 -0.00060956 -0.00053336 -0.00060956 9.6087e+05 2024-05-09 04:33:25,620 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.162769 Performance: 57.692 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 04:33:50,417 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 89.782 -23925 9840.3 -33766 -33766 -0.00036193 -0.00051431 -0.00053336 9.6105e+05 2024-05-09 04:34:06,156 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.156872 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:34:30,912 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 90.87 -23755 9959.5 -33714 -33714 -0.00019049 -0.00038097 -0.00022858 9.6132e+05 2024-05-09 04:34:45,718 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.161874 Performance: 57.682 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:34:55,050 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 90.716 -23715 9942.5 -33657 -33657 -0.00048574 -0.00022858 -0.0003524 9.6154e+05 2024-05-09 04:35:10,644 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.151322 Performance: 57.685 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:35:22,906 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 89.38 -24090 9796.2 -33886 -33886 -0.00045241 -0.00040002 -0.00068575 9.6176e+05 2024-05-09 04:35:38,310 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.144118 Performance: 57.686 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:35:50,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 89.184 -24001 9774.7 -33776 -33776 -0.00043336 -0.00022858 -0.00032383 9.6202e+05 2024-05-09 04:36:05,251 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.157191 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:36:20,520 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 89.741 -23824 9835.8 -33660 -33660 -0.00041907 -0.00036193 -0.00052384 9.623e+05 2024-05-09 04:36:35,881 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.185987 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 04:37:50,439 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 89.034 -24065 9758.2 -33823 -33823 -0.00026668 -0.00043812 -0.00034288 9.6249e+05 2024-05-09 04:38:14,486 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.152301 Performance: 57.655 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:38:39,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 89.761 -23918 9838 -33755 -33755 -0.00069528 -0.0003143 -0.00085719 9.6272e+05 2024-05-09 04:38:54,061 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.160661 Performance: 57.650 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:39:03,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 90.693 -23683 9940 -33623 -33623 -0.00033335 -0.00045717 -0.00026668 9.6294e+05 2024-05-09 04:39:18,985 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.166364 Performance: 57.653 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:39:30,419 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 88.694 -24189 9721 -33910 -33910 -0.00055241 -0.00055241 -0.00046669 9.6316e+05 2024-05-09 04:39:46,272 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.159803 Performance: 57.654 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:39:54,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 90.839 -23783 9956.1 -33739 -33739 -0.00043812 -8.5719e-05 -0.00060956 9.6343e+05 2024-05-09 04:40:10,270 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.151272 Performance: 57.657 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:40:22,687 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 90.198 -23902 9885.9 -33788 -33788 -0.00060956 -0.00013334 -0.00050479 9.637e+05 2024-05-09 04:40:37,927 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.145740 Performance: 57.658 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:40:49,183 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 89.408 -24041 9799.3 -33840 -33840 -0.00040002 -0.00045717 -0.00068575 9.6396e+05 2024-05-09 04:41:03,998 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.153968 Performance: 57.660 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:41:15,569 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 91.118 -23784 9986.6 -33771 -33771 -0.00032383 -0.00048574 -0.00053336 9.642e+05 2024-05-09 04:41:30,151 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.151910 Performance: 57.662 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:41:54,823 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 88.601 -24093 9710.8 -33804 -33804 -0.00041907 -0.00026668 -0.0007048 9.6443e+05 2024-05-09 04:42:09,717 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.132850 Performance: 57.657 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 04:42:51,675 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 90.012 -23903 9865.4 -33769 -33769 -0.00050479 -0.00047622 -0.00053336 9.6471e+05 2024-05-09 04:43:06,754 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.158480 Performance: 57.644 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:43:55,240 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 89.988 -23731 9862.8 -33594 -33594 -0.00068575 -0.00022858 -0.00053813 9.6497e+05 2024-05-09 04:44:11,040 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.129445 Performance: 57.629 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:44:32,979 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 89.777 -24052 9839.6 -33891 -33891 -0.00055241 -0.00076195 -0.00036193 9.6515e+05 2024-05-09 04:44:49,351 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.166143 Performance: 57.625 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:44:55,135 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 90.844 -23897 9956.6 -33854 -33854 -0.0003905 -0.00063813 -0.00076195 9.6537e+05 2024-05-09 04:45:14,897 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.146103 Performance: 57.627 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:45:31,840 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 89.723 -24017 9833.7 -33851 -33851 -0.00041907 -0.00047622 -0.0004286 9.6563e+05 2024-05-09 04:45:46,412 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.160964 Performance: 57.626 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:46:04,247 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 90.187 -23775 9884.6 -33660 -33660 -0.00015239 -0.00049527 -0.00038097 9.6593e+05 2024-05-09 04:46:18,986 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.153493 Performance: 57.625 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:46:27,054 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 89.732 -24002 9834.7 -33836 -33836 -0.00043812 -0.00062384 -0.00047622 9.6615e+05 2024-05-09 04:46:42,311 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.150577 Performance: 57.628 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:47:10,146 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 89.819 -23738 9844.3 -33582 -33582 -0.00058099 -0.00032383 -7.6195e-05 9.6641e+05 2024-05-09 04:47:25,405 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.158511 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 04:47:41,263 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 89.189 -23898 9775.2 -33674 -33674 0.00028573 -0.00068575 -0.00057146 9.6665e+05 2024-05-09 04:47:56,770 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.147172 Performance: 57.621 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 04:48:07,574 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 90.19 -23822 9884.9 -33707 -33707 -0.00036193 -0.00045717 -0.00068575 9.6691e+05 2024-05-09 04:48:24,419 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.148877 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 04:48:41,123 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 90.16 -23906 9881.7 -33787 -33787 -0.00045717 -0.00081909 -0.00024763 9.6708e+05 2024-05-09 04:48:56,962 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.154848 Performance: 57.621 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 04:49:28,733 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 90.676 -23824 9938.2 -33762 -33762 -0.00067623 -0.00044764 -0.00060956 9.6734e+05 2024-05-09 04:49:44,071 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.144025 Performance: 57.613 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:49:59,087 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 89.581 -23959 9818.2 -33777 -33777 -0.00053336 -0.00057146 -0.00067623 9.6756e+05 2024-05-09 04:50:18,052 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.155398 Performance: 57.611 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:50:38,677 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 90.67 -23972 9937.6 -33909 -33909 -0.00047622 -0.0007429 -0.00059051 9.6779e+05 2024-05-09 04:50:53,596 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.136059 Performance: 57.609 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:51:09,639 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 90.62 -23797 9932.1 -33729 -33729 -0.00046669 -0.00064766 -0.00015239 9.6803e+05 2024-05-09 04:51:25,809 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.209407 Performance: 57.608 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:51:46,300 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 90.157 -24067 9881.3 -33948 -33948 -0.00034288 -0.00080005 -0.00023811 9.6824e+05 2024-05-09 04:52:01,608 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.135141 Performance: 57.605 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:52:11,045 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 89.025 -24121 9757.3 -33878 -33878 -0.0004286 -0.00038097 -0.00036193 9.6853e+05 2024-05-09 04:52:26,124 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.142797 Performance: 57.608 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:52:48,274 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 90.191 -23932 9885 -33817 -33817 -0.00076195 -0.00046669 -0.00064766 9.6877e+05 2024-05-09 04:53:03,187 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.148481 Performance: 57.604 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:53:15,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 89.739 -24077 9835.5 -33912 -33912 -0.00057146 -0.00051431 -0.00053336 9.6896e+05 2024-05-09 04:53:31,923 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.157629 Performance: 57.605 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:53:38,217 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 90.626 -23845 9932.8 -33778 -33778 -0.0003143 -0.00055241 -0.00054289 9.6917e+05 2024-05-09 04:53:53,721 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.156041 Performance: 57.609 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:54:01,530 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 91.474 -23854 10026 -33880 -33880 -0.0007429 -0.00018096 -0.00026668 9.6941e+05 2024-05-09 04:54:16,727 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.159478 Performance: 57.612 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:54:26,445 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 89.427 -23750 9801.3 -33551 -33551 -0.00036669 -0.00069528 -0.00028573 9.6968e+05 2024-05-09 04:54:40,513 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.146688 Performance: 57.615 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:55:03,596 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 87.813 -24225 9624.4 -33850 -33850 -0.00045717 -0.00052384 -0.0004286 9.699e+05 2024-05-09 04:55:20,179 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.154582 Performance: 57.610 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:55:27,691 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 90 -23994 9864.1 -33858 -33858 -0.00036193 -0.00056194 -0.00041907 9.7011e+05 2024-05-09 04:55:42,779 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.157864 Performance: 57.614 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:55:50,897 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 90.563 -23809 9925.8 -33735 -33735 -0.00076671 -0.00053336 -0.00015239 9.7038e+05 2024-05-09 04:56:06,447 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.161327 Performance: 57.617 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:56:15,912 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 89.146 -24016 9770.5 -33787 -33787 -0.00053336 -0.00038097 -0.00057146 9.7057e+05 2024-05-09 04:56:31,136 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.170836 Performance: 57.619 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 04:56:38,336 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 90.807 -23871 9952.6 -33823 -33823 -0.00011429 -0.00068575 -0.00021906 9.7082e+05 2024-05-09 04:56:53,853 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.164898 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 04:57:05,318 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 89.685 -23971 9829.6 -33800 -33800 -0.00023811 -0.00049527 -0.00063813 9.7103e+05 2024-05-09 04:57:21,588 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.149321 Performance: 57.623 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:57:28,169 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 88.889 -23861 9742.3 -33604 -33604 -0.0006667 -0.00036193 -0.00076195 9.7133e+05 2024-05-09 04:57:43,383 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.147495 Performance: 57.627 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:57:51,668 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 90.935 -23815 9966.6 -33782 -33782 -0.00022858 -0.00045717 -0.00022858 9.7148e+05 2024-05-09 04:58:07,420 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.153079 Performance: 57.630 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:58:13,036 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 90.341 -23906 9901.5 -33807 -33807 -0.00030478 -0.00047622 -0.00045717 9.717e+05 2024-05-09 04:58:28,661 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.154480 Performance: 57.634 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:58:33,812 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 90.817 -23737 9953.7 -33691 -33691 -0.00041907 -0.00051431 -0.00059051 9.7192e+05 2024-05-09 04:58:53,110 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.136788 Performance: 57.637 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 04:58:58,916 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 89.324 -23854 9790 -33644 -33644 -0.00055241 -0.00041907 -0.00062861 9.722e+05 2024-05-09 04:59:14,328 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.142803 Performance: 57.641 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:59:20,806 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 89.75 -23995 9836.7 -33832 -33832 -0.00064766 -0.00045717 -0.00085719 9.7239e+05 2024-05-09 04:59:36,347 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.152133 Performance: 57.644 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 04:59:45,584 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 89.722 -23897 9833.6 -33731 -33731 -0.00047622 -0.00081909 -0.00064766 9.7271e+05 2024-05-09 05:00:01,340 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.144474 Performance: 57.647 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:00:22,156 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 90.789 -23906 9950.6 -33857 -33857 -0.00038097 -0.00047622 -0.00076195 9.7293e+05 2024-05-09 05:00:36,717 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.143340 Performance: 57.644 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:00:47,539 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 89.415 -23832 9800 -33632 -33632 -0.0007048 -0.00038097 -0.00024763 9.7315e+05 2024-05-09 05:01:09,144 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.148113 Performance: 57.643 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:01:47,979 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 90.077 -23750 9872.6 -33623 -33623 -0.00038097 -0.00032383 -0.00032383 9.7338e+05 2024-05-09 05:02:03,049 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.163817 Performance: 57.632 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:02:23,834 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 89.101 -23879 9765.5 -33645 -33645 -0.00040002 -0.00034288 -0.00072385 9.7362e+05 2024-05-09 05:02:39,303 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.149777 Performance: 57.629 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:02:45,809 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 89.344 -24150 9792.2 -33942 -33942 -0.00036193 -0.00038097 -0.00045717 9.7378e+05 2024-05-09 05:03:00,943 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.138793 Performance: 57.633 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:03:32,535 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 88.719 -23943 9723.7 -33666 -33666 -0.00036193 -0.00057146 -0.00068575 9.7409e+05 2024-05-09 05:03:48,214 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.153371 Performance: 57.625 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:04:08,007 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 91.211 -23415 9996.9 -33412 -33412 -0.00047622 -0.00022858 -0.00047622 9.7432e+05 2024-05-09 05:04:23,540 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.151199 Performance: 57.623 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 05:04:40,582 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 89.383 -23989 9796.5 -33785 -33785 -0.00022858 -0.00026668 -0.00041907 9.7452e+05 2024-05-09 05:04:55,691 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.154103 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 05:05:10,406 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 89.985 -23816 9862.4 -33678 -33678 -0.00028573 -0.00045717 -0.00027621 9.7478e+05 2024-05-09 05:05:25,008 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.149229 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 05:05:36,058 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 90.278 -23975 9894.6 -33869 -33869 -0.00038097 -0.00032383 -0.00062861 9.7497e+05 2024-05-09 05:05:51,432 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.151820 Performance: 57.623 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:06:02,005 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 91.39 -23829 10016 -33846 -33846 -0.00057146 -0.0001762 -0.0007048 9.752e+05 2024-05-09 05:06:16,649 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.152124 Performance: 57.626 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:06:27,708 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 89.633 -24013 9823.9 -33836 -33836 -0.00045717 -1.9049e-05 -0.00033811 9.7547e+05 2024-05-09 05:06:42,947 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.152216 Performance: 57.627 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:07:00,535 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 89.482 -23517 9807.4 -33325 -33325 -0.00022858 -0.00022858 -0.00076195 9.7572e+05 2024-05-09 05:07:15,282 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.151955 Performance: 57.626 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:07:25,183 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 90.018 -23667 9866.1 -33533 -33533 -0.0007429 -0.00049527 -0.000781 9.7591e+05 2024-05-09 05:07:40,464 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.138491 Performance: 57.628 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:08:06,061 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 90.91 -23719 9963.9 -33683 -33683 -0.0007048 -0.00038097 -0.00026668 9.7612e+05 2024-05-09 05:08:21,749 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.153335 Performance: 57.623 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:08:30,003 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 90.123 -23754 9877.6 -33632 -33632 -0.00050479 -0.00038097 -0.00047622 9.7633e+05 2024-05-09 05:08:45,892 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.166437 Performance: 57.626 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:08:56,363 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 89.699 -23977 9831.2 -33808 -33808 -0.00064766 0.00041907 -0.00030478 9.7656e+05 2024-05-09 05:09:11,416 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.138869 Performance: 57.628 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:09:18,754 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 89.523 -23782 9811.8 -33594 -33594 -0.00019049 -0.00018096 -0.00045717 9.7688e+05 2024-05-09 05:09:36,214 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.150962 Performance: 57.630 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:09:47,389 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 90.825 -24009 9954.5 -33963 -33963 -0.00064766 -0.00061432 -0.00026668 9.7703e+05 2024-05-09 05:10:02,399 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.157578 Performance: 57.632 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:10:27,530 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 90.542 -23787 9923.6 -33711 -33711 -0.00040955 -0.00060956 -0.00043812 9.7729e+05 2024-05-09 05:11:33,730 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.136557 Performance: 57.604 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:12:02,818 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 89.342 -24031 9791.9 -33823 -33823 -0.00064766 -0.00064766 -0.00043812 9.7749e+05 2024-05-09 05:12:18,449 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.139991 Performance: 57.597 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:12:28,272 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 90.421 -23991 9910.3 -33902 -33902 -0.00064766 -0.00015239 -0.00038097 9.7776e+05 2024-05-09 05:12:43,170 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.130500 Performance: 57.600 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:13:09,379 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 90.268 -23844 9893.4 -33738 -33738 -0.00030478 0.00011429 -0.00028573 9.7798e+05 2024-05-09 05:13:24,216 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.160784 Performance: 57.595 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:14:06,147 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 92.027 -23611 10086 -33697 -33697 1.9049e-05 -0.00030478 -0.00034288 9.782e+05 2024-05-09 05:14:21,559 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.148433 Performance: 57.582 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:14:30,680 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 90.062 -23910 9871 -33780 -33780 -0.00026668 -0.00030478 -0.00017144 9.7842e+05 2024-05-09 05:14:46,922 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.151322 Performance: 57.584 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:15:03,215 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 89.754 -24038 9837.2 -33876 -33876 -0.00060956 -0.00034288 -0.00051431 9.7867e+05 2024-05-09 05:15:19,733 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.162798 Performance: 57.583 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:15:30,538 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 90.325 -23829 9899.8 -33729 -33729 -0.00038097 -2.8573e-05 -0.00019049 9.7891e+05 2024-05-09 05:15:45,257 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.138181 Performance: 57.585 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:15:57,181 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 89.613 -24036 9821.7 -33858 -33858 -0.00030478 -0.00022858 -0.00071433 9.7913e+05 2024-05-09 05:16:12,634 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.146046 Performance: 57.586 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:16:19,361 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 90.097 -24000 9874.7 -33875 -33875 -0.00022858 -0.00034288 -0.00053336 9.7936e+05 2024-05-09 05:16:36,308 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.161388 Performance: 57.589 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:16:50,223 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 91.309 -23764 10008 -33772 -33772 -0.00072385 -0.00051431 -0.00055241 9.7961e+05 2024-05-09 05:17:05,378 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.135904 Performance: 57.590 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:17:31,365 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 89.497 -23932 9809 -33741 -33741 -0.00040478 -0.00030478 -0.0003524 9.7986e+05 2024-05-09 05:17:52,203 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.136753 Performance: 57.582 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:18:00,151 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 88.207 -24127 9667.6 -33795 -33795 -0.00045717 -0.00053336 -0.00072385 9.8009e+05 2024-05-09 05:18:15,875 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.161862 Performance: 57.585 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 05:18:26,570 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 89.712 -23961 9832.6 -33794 -33794 -0.00030478 -0.00053336 -0.00049527 9.8033e+05 2024-05-09 05:18:41,938 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.145053 Performance: 57.587 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:18:48,483 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 89.487 -23813 9807.9 -33621 -33621 -0.00045717 -0.00050479 -0.00049527 9.806e+05 2024-05-09 05:19:04,172 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.142819 Performance: 57.590 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:19:10,867 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 90.207 -23773 9886.8 -33660 -33660 -0.00040002 -0.00057146 -0.00041907 9.8082e+05 2024-05-09 05:19:25,843 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.181139 Performance: 57.594 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:19:37,858 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 89.466 -23951 9805.5 -33756 -33756 -0.00036193 -0.00060003 -0.00060956 9.8106e+05 2024-05-09 05:19:52,944 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.164723 Performance: 57.595 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:20:01,254 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 90.659 -23896 9936.4 -33832 -33832 -0.0003905 -0.00030478 -0.0006048 9.8128e+05 2024-05-09 05:20:15,862 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.181470 Performance: 57.598 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:20:23,241 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 90.727 -23735 9943.8 -33679 -33679 -0.00038097 -3.8097e-05 -0.00036193 9.8152e+05 2024-05-09 05:20:38,421 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.161243 Performance: 57.602 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 05:20:42,568 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 89.821 -23880 9844.5 -33725 -33725 -0.00041907 -0.00015239 -0.00051431 9.8174e+05 2024-05-09 05:21:00,237 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.165840 Performance: 57.606 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:21:08,874 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 89.449 -23891 9803.7 -33694 -33694 -0.00053336 -0.00015239 -0.00033335 9.8197e+05 2024-05-09 05:21:24,192 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.169914 Performance: 57.608 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:21:31,955 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 89.619 -23825 9822.4 -33648 -33648 -0.00041907 0.00026192 -0.00037145 9.8221e+05 2024-05-09 05:21:46,933 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.164702 Performance: 57.612 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:21:53,021 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 89.438 -24020 9802.5 -33822 -33822 -0.0003905 -0.00079052 -0.00064766 9.8241e+05 2024-05-09 05:22:08,382 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.158213 Performance: 57.616 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:22:14,726 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 90.999 -23884 9973.6 -33857 -33857 -0.00028573 -0.00015239 -0.0007429 9.8266e+05 2024-05-09 05:22:29,232 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.148961 Performance: 57.620 ns/day 0.417 hours/ns 3.334 steps/s 2024-05-09 05:22:38,747 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 89.292 -23921 9786.5 -33708 -33708 -0.00038097 -0.00020477 -0.00060956 9.8289e+05 2024-05-09 05:22:52,982 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.147131 Performance: 57.623 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 05:23:09,630 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 90.354 -24048 9902.9 -33951 -33951 -0.00032383 0.00011429 -0.00053336 9.8308e+05 2024-05-09 05:23:23,912 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.132795 Performance: 57.622 ns/day 0.417 hours/ns 3.335 steps/s 2024-05-09 05:23:30,298 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 90.822 -23762 9954.2 -33716 -33716 -0.00048574 9.5243e-05 -0.00038097 9.8337e+05 2024-05-09 05:23:44,853 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.131296 Performance: 57.626 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:23:56,973 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 90.153 -23868 9880.9 -33749 -33749 -0.00047622 -0.00076195 -4.7622e-05 9.836e+05 2024-05-09 05:24:10,962 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.136985 Performance: 57.628 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:24:23,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 90.483 -23874 9917 -33791 -33791 -0.00045717 -0.00038097 -3.8097e-05 9.8382e+05 2024-05-09 05:24:37,952 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.145345 Performance: 57.629 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:24:45,411 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 90.185 -23918 9884.4 -33802 -33802 -0.00055241 -0.00038097 -0.00036193 9.8408e+05 2024-05-09 05:24:59,147 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.137148 Performance: 57.633 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:25:12,062 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 89.54 -24072 9813.7 -33886 -33886 -0.00060003 -0.00047622 -0.00056194 9.8429e+05 2024-05-09 05:25:26,396 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.146688 Performance: 57.635 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 05:25:34,321 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 90.025 -23501 9866.9 -33368 -33368 -0.00045717 -0.00026668 -0.00062384 9.8458e+05 2024-05-09 05:25:48,839 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.146391 Performance: 57.638 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:26:05,813 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 88.894 -23997 9742.9 -33740 -33740 -0.00057146 -0.00041907 -0.00060956 9.8476e+05 2024-05-09 05:26:19,951 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.136371 Performance: 57.638 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:26:25,690 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 90.518 -23753 9920.9 -33674 -33674 -0.00060956 -0.00036193 -0.00033335 9.8501e+05 2024-05-09 05:26:40,078 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.140056 Performance: 57.642 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:26:44,041 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 90.269 -23914 9893.6 -33808 -33808 -0.00037145 -0.00047622 -0.00040002 9.8524e+05 2024-05-09 05:27:01,213 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.140453 Performance: 57.646 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:27:06,549 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 89.49 -24043 9808.2 -33851 -33851 -0.00036193 -0.00026668 -7.6195e-05 9.8548e+05 2024-05-09 05:27:21,102 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.135076 Performance: 57.651 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:27:31,720 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 90.647 -23845 9935 -33780 -33780 -0.00065718 -0.00068575 -0.00028573 9.857e+05 2024-05-09 05:27:45,546 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.134299 Performance: 57.653 ns/day 0.416 hours/ns 3.336 steps/s 2024-05-09 05:27:56,878 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 90.56 -23794 9925.4 -33720 -33720 -0.0004286 -0.00022858 -0.0003905 9.8595e+05 2024-05-09 05:28:10,422 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.137523 Performance: 57.656 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:28:16,040 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 89.972 -23823 9861 -33684 -33684 -0.00047622 -0.00057146 -0.00080005 9.8622e+05 2024-05-09 05:28:29,580 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.132542 Performance: 57.660 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:28:40,839 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 90.357 -23825 9903.2 -33728 -33728 -0.00038097 -0.00032383 -0.00020954 9.8644e+05 2024-05-09 05:28:54,835 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.133074 Performance: 57.663 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:29:11,706 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 90.312 -23653 9898.3 -33552 -33552 2.8573e-05 -0.00054289 -0.0002143 9.8669e+05 2024-05-09 05:29:25,436 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.135677 Performance: 57.662 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:29:44,046 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 89.319 -23839 9789.5 -33628 -33628 -0.00015239 -0.00076195 -0.00044764 9.8691e+05 2024-05-09 05:29:57,577 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.134699 Performance: 57.661 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:30:11,285 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 89.523 -23863 9811.9 -33675 -33675 5.7146e-05 -0.00064766 -0.00041907 9.8717e+05 2024-05-09 05:30:25,042 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.138968 Performance: 57.662 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:30:33,715 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 89.655 -23839 9826.3 -33666 -33666 -0.00036193 -0.00057146 -0.0007048 9.8745e+05 2024-05-09 05:30:47,986 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.137963 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:30:58,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 90.502 -23791 9919.2 -33710 -33710 0 -0.00062861 -0.0006667 9.8764e+05 2024-05-09 05:31:12,388 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.136237 Performance: 57.668 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:31:19,947 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 89.882 -23798 9851.2 -33649 -33649 -0.00043812 -0.00022858 -0.00032383 9.8795e+05 2024-05-09 05:31:36,422 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.130366 Performance: 57.671 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:31:44,337 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 90.453 -23872 9913.8 -33785 -33785 0.00012858 -0.00022858 -0.00061908 9.8815e+05 2024-05-09 05:31:58,166 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.133043 Performance: 57.675 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:32:08,192 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 90.745 -23857 9945.7 -33803 -33803 -0.00053336 -0.00047622 -0.00041907 9.8837e+05 2024-05-09 05:32:22,906 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.131833 Performance: 57.677 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:32:31,810 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 90.631 -23854 9933.2 -33787 -33787 -0.00055241 -0.00041907 -0.00086672 9.8859e+05 2024-05-09 05:32:45,955 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.128815 Performance: 57.680 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:32:55,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 88.639 -24334 9715 -34049 -34049 -0.00072385 -0.00036193 -6.667e-05 9.8883e+05 2024-05-09 05:33:09,299 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.133045 Performance: 57.683 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:33:17,743 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 91.045 -23994 9978.7 -33973 -33973 -0.00057146 -0.00049527 -0.00056194 9.8911e+05 2024-05-09 05:33:31,572 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.128333 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:33:43,208 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 90.062 -23822 9870.9 -33692 -33692 -0.00041907 -0.00026668 -0.00050479 9.8936e+05 2024-05-09 05:33:56,680 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.134201 Performance: 57.689 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:34:13,962 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 90.303 -23815 9897.4 -33712 -33712 -0.00036193 -0.00016191 -0.00045717 9.8958e+05 2024-05-09 05:34:28,125 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.144007 Performance: 57.688 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:35:21,052 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 90.134 -23779 9878.8 -33658 -33658 -0.00049527 -0.00037145 -0.00076195 9.8984e+05 2024-05-09 05:35:34,754 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.129532 Performance: 57.671 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:35:42,139 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 88.207 -24018 9667.6 -33686 -33686 -0.00047622 -0.00030478 -0.00057146 9.9011e+05 2024-05-09 05:35:55,891 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.154982 Performance: 57.675 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:36:25,146 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 90.184 -23799 9884.3 -33684 -33684 -0.00072385 -0.00036193 -0.00015239 9.903e+05 2024-05-09 05:36:38,937 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.136556 Performance: 57.670 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:36:47,612 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 89.336 -23775 9791.3 -33566 -33566 -0.00036669 -0.00060956 -0.00060956 9.906e+05 2024-05-09 05:37:01,225 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.139028 Performance: 57.673 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:37:06,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 90.16 -23772 9881.6 -33654 -33654 -0.00028573 -0.00023335 -0.00059051 9.9086e+05 2024-05-09 05:37:19,940 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.141442 Performance: 57.678 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:37:29,784 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 89.853 -24020 9848 -33868 -33868 -0.00040002 -0.00038097 -0.00076195 9.9108e+05 2024-05-09 05:37:43,764 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.137702 Performance: 57.681 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:37:55,513 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 90.113 -23999 9876.5 -33876 -33876 -0.00057146 -0.00047622 -0.0004286 9.9129e+05 2024-05-09 05:38:10,450 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.140032 Performance: 57.682 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:38:40,117 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 90.33 -23822 9900.2 -33722 -33722 -0.00030478 0.00011429 -0.00034288 9.9151e+05 2024-05-09 05:38:57,860 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.133292 Performance: 57.674 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:39:27,583 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 90.632 -23728 9933.4 -33661 -33661 -0.00030478 -0.00044764 -0.00040002 9.918e+05 2024-05-09 05:39:47,314 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.136836 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:40:02,156 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 91.143 -23866 9989.3 -33856 -33856 -0.00028573 -0.00040002 -0.00061908 9.9203e+05 2024-05-09 05:40:16,204 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.140229 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:40:22,312 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 89.588 -23887 9818.9 -33706 -33706 -0.00032383 -0.00038097 -0.00053336 9.9225e+05 2024-05-09 05:40:37,529 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.138437 Performance: 57.670 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:40:45,853 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 90.393 -23706 9907.2 -33613 -33613 -0.00060956 -0.00030478 -0.00035716 9.9248e+05 2024-05-09 05:41:01,288 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.130511 Performance: 57.673 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:41:21,748 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 91.011 -23751 9974.9 -33726 -33726 -0.00045717 -0.00068575 -0.00068575 9.927e+05 2024-05-09 05:41:35,412 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.139773 Performance: 57.671 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 05:41:44,271 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 90.261 -24025 9892.8 -33917 -33917 -0.00020954 -0.0007048 -0.00032383 9.9291e+05 2024-05-09 05:41:58,256 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.134198 Performance: 57.674 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:42:10,092 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 90.463 -23757 9914.9 -33672 -33672 -0.00018096 -0.00059051 -0.00035716 9.9318e+05 2024-05-09 05:42:25,584 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.134981 Performance: 57.675 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:42:29,979 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 90.342 -23889 9901.6 -33790 -33790 -0.00057146 -0.00051431 -0.00072385 9.934e+05 2024-05-09 05:42:45,014 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.129514 Performance: 57.680 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:42:52,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 90.678 -23711 9938.4 -33650 -33650 -0.00030478 -0.00040955 -0.00013334 9.9366e+05 2024-05-09 05:43:06,708 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.134069 Performance: 57.684 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:43:16,939 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 90.825 -23767 9954.5 -33722 -33722 -0.00051431 -0.00038097 -0.00080005 9.9385e+05 2024-05-09 05:43:30,247 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.130743 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:43:52,813 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 90.207 -23940 9886.8 -33826 -33826 -0.00053336 -9.5243e-05 -0.00076195 9.9407e+05 2024-05-09 05:44:05,821 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.162647 Performance: 57.684 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:44:13,889 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 91.143 -23761 9989.4 -33750 -33750 -7.6195e-05 -0.00041907 -0.00064766 9.9433e+05 2024-05-09 05:44:27,167 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.133638 Performance: 57.688 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:44:32,182 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 90.582 -23680 9927.9 -33608 -33608 -0.00015239 -0.00051431 -0.00077147 9.9464e+05 2024-05-09 05:44:46,146 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.135986 Performance: 57.693 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:44:56,337 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 89.987 -24028 9862.7 -33891 -33891 -7.6195e-05 -0.00051431 -0.00015239 9.9483e+05 2024-05-09 05:45:09,778 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.132322 Performance: 57.696 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:45:19,298 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 89.894 -24116 9852.5 -33969 -33969 -3.8097e-05 -0.00034288 -0.00032383 9.9505e+05 2024-05-09 05:45:32,652 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.129568 Performance: 57.699 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:46:00,604 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 88.992 -24216 9753.6 -33970 -33970 -0.00017144 -0.0007048 -0.00040002 9.953e+05 2024-05-09 05:46:13,977 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.130417 Performance: 57.694 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:46:22,051 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 91.123 -23952 9987.2 -33939 -33939 -0.00038097 -0.00062861 -0.00055241 9.955e+05 2024-05-09 05:46:35,425 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.130131 Performance: 57.698 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:46:46,109 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 88 -24100 9644.9 -33745 -33745 -0.00050003 -0.00041907 -0.0004286 9.9578e+05 2024-05-09 05:47:00,775 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.129566 Performance: 57.700 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:47:13,936 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 90.805 -23709 9952.3 -33661 -33661 -0.00064766 -0.00037145 -0.00032383 9.96e+05 2024-05-09 05:47:27,613 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.132498 Performance: 57.701 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:47:38,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 90.52 -23552 9921.1 -33473 -33473 -0.00040002 -0.00028573 -0.00053336 9.9625e+05 2024-05-09 05:47:51,557 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.128249 Performance: 57.704 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:48:25,823 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 90.107 -23837 9875.9 -33713 -33713 -0.00027621 -0.00037145 -0.00049527 9.9645e+05 2024-05-09 05:48:39,178 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.128267 Performance: 57.696 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:48:57,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 90.574 -23833 9927 -33760 -33760 -0.00045717 -0.00041907 -7.6195e-05 9.967e+05 2024-05-09 05:49:12,093 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.130322 Performance: 57.695 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:49:45,630 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 90.366 -23994 9904.3 -33898 -33898 -0.00087624 -0.0003905 -0.0006667 9.9692e+05 2024-05-09 05:49:58,711 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.128286 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:50:03,308 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 90.892 -23969 9961.9 -33931 -33931 -0.00030478 6.667e-05 -0.00060956 9.9713e+05 2024-05-09 05:50:17,859 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.127279 Performance: 57.692 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:50:49,261 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 89.192 -24149 9775.6 -33925 -33925 -0.00041907 -0.00041907 -0.00049527 9.9734e+05 2024-05-09 05:51:02,247 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.129425 Performance: 57.686 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:51:10,198 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 90.291 -23578 9896 -33474 -33474 -0.00038097 -0.00045717 -0.00079528 9.9762e+05 2024-05-09 05:51:23,342 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.129845 Performance: 57.690 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:51:28,620 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 91.036 -23709 9977.7 -33687 -33687 -0.00051431 -0.00040002 -0.00041907 9.9787e+05 2024-05-09 05:51:42,999 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.129432 Performance: 57.694 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:51:55,014 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 90.163 -23940 9882 -33822 -33822 -0.00064766 -0.00026668 -0.00059051 9.9805e+05 2024-05-09 05:52:08,441 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.128704 Performance: 57.696 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:52:27,935 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 90.087 -23965 9873.7 -33838 -33838 -0.00027621 -0.00041907 -0.00059051 9.9825e+05 2024-05-09 05:52:40,864 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.127857 Performance: 57.695 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:53:01,717 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 89.353 -23881 9793.3 -33674 -33674 -0.00034288 -0.00015239 -0.00076195 9.9848e+05 2024-05-09 05:53:14,556 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.129985 Performance: 57.693 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:53:41,846 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 90.023 -23940 9866.7 -33807 -33807 -0.00035954 -0.00087624 -0.00045717 9.9872e+05 2024-05-09 05:54:08,242 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.129899 Performance: 57.683 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:54:20,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 88.939 -23907 9747.8 -33655 -33655 -0.00034288 -0.00049527 -0.00059051 9.9896e+05 2024-05-09 05:54:33,799 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.131144 Performance: 57.685 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:54:55,402 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 89.504 -24102 9809.8 -33912 -33912 -0.00045717 -0.00044764 -0.00034288 9.9919e+05 2024-05-09 05:55:08,294 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.131943 Performance: 57.683 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:55:19,696 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 89.929 -23889 9856.3 -33745 -33745 -0.00027621 -0.0003524 -0.00077147 9.9944e+05 2024-05-09 05:55:32,669 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.129662 Performance: 57.685 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:55:47,928 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 89.012 -24159 9755.8 -33915 -33915 -0.00040002 -0.00036193 -0.0003905 9.9966e+05 2024-05-09 05:56:01,057 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.129647 Performance: 57.686 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:56:10,655 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 91.328 -23751 10010 -33761 -33761 -0.00022858 -0.00043812 -0.00017144 9.9994e+05 2024-05-09 05:56:23,998 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.129578 Performance: 57.689 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:56:35,904 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 90.446 -23945 9913 -33858 -33858 -0.00072385 -0.00030478 -0.00041907 1.0001e+06 2024-05-09 05:56:48,971 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.129665 Performance: 57.691 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:57:03,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 89.438 -23878 9802.5 -33681 -33681 -0.00045717 -0.00026668 -7.6195e-05 1.0004e+06 2024-05-09 05:57:16,092 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.129896 Performance: 57.693 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:57:32,389 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 89.648 -24008 9825.5 -33833 -33833 -0.00026668 -0.00028573 -0.00053336 1.0006e+06 2024-05-09 05:57:45,232 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.128618 Performance: 57.693 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 05:58:36,382 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 90.127 -23737 9878.1 -33615 -33615 -0.00041907 -0.0007048 -0.0003143 1.0009e+06 2024-05-09 05:58:49,254 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.129369 Performance: 57.678 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:58:58,382 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 90.862 -23846 9958.6 -33804 -33804 -0.00038097 0.00030478 -0.00068575 1.0011e+06 2024-05-09 05:59:11,312 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.130043 Performance: 57.681 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:59:22,904 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 91.198 -23736 9995.4 -33732 -33732 -0.00062861 -0.00027621 -0.00064766 1.0013e+06 2024-05-09 05:59:36,659 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.131680 Performance: 57.683 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 05:59:43,602 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 90.358 -23825 9903.4 -33728 -33728 -0.00043812 -0.00038097 -0.00055241 1.0015e+06 2024-05-09 06:00:15,641 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.128947 Performance: 57.679 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:00:22,142 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 88.604 -23892 9711.1 -33603 -33603 -0.00028573 -9.5243e-06 -0.00057146 1.0018e+06 2024-05-09 06:00:35,222 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.128420 Performance: 57.684 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:00:45,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 90.222 -24045 9888.4 -33933 -33933 -0.00060956 -0.00045717 -0.00053336 1.0019e+06 2024-05-09 06:00:58,754 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.128329 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:01:17,989 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 89.916 -23938 9854.9 -33793 -33793 -0.00041907 -0.0004286 -0.0007048 1.0022e+06 2024-05-09 06:01:31,308 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.130219 Performance: 57.686 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:01:58,598 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 90.455 -23745 9914 -33659 -33659 -0.00040002 -0.00047622 -0.00071909 1.0025e+06 2024-05-09 06:02:12,247 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.129216 Performance: 57.681 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:02:51,042 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 88.199 -23939 9666.7 -33605 -33605 -0.00049527 -0.00024763 -0.00080005 1.0027e+06 2024-05-09 06:03:06,667 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.128652 Performance: 57.670 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:03:18,029 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 90.331 -23880 9900.4 -33780 -33780 -0.00041907 -0.00027621 -0.0007048 1.003e+06 2024-05-09 06:03:33,639 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.129535 Performance: 57.671 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:03:59,241 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 91.475 -23650 10026 -33676 -33676 -3.8097e-05 -0.00032383 -0.00043812 1.0032e+06 2024-05-09 06:04:14,169 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.128060 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:04:24,296 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 90.663 -23750 9936.8 -33686 -33686 -0.00026668 -0.00034288 -0.000781 1.0034e+06 2024-05-09 06:04:37,210 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.131016 Performance: 57.669 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:04:42,749 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 89.808 -24012 9843.1 -33855 -33855 -0.00011905 -0.00032383 -0.00034288 1.0036e+06 2024-05-09 06:04:55,931 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.127474 Performance: 57.674 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:05:17,448 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 89.766 -23876 9838.5 -33715 -33715 -0.00022858 -0.00026668 -0.00011429 1.0039e+06 2024-05-09 06:05:30,276 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.130414 Performance: 57.672 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:05:40,293 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 90.463 -23903 9914.9 -33818 -33818 -0.00057146 -0.00045717 -0.00034288 1.0041e+06 2024-05-09 06:05:55,891 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.146359 Performance: 57.674 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:06:06,749 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 89.565 -24050 9816.5 -33866 -33866 -0.00051431 -0.00019049 -0.00060956 1.0043e+06 2024-05-09 06:06:19,515 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.129979 Performance: 57.677 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:07:00,716 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 89.633 -24117 9823.9 -33941 -33941 -0.00062861 0.00045717 -0.00064289 1.0045e+06 2024-05-09 06:07:13,663 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.128613 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:07:47,514 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 91.037 -23956 9977.7 -33934 -33934 -0.00051431 -0.00038097 -0.00045717 1.0047e+06 2024-05-09 06:08:00,443 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.130355 Performance: 57.659 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:08:06,182 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 88.504 -24135 9700.1 -33835 -33835 -0.00032383 -0.00029525 -0.00053336 1.0049e+06 2024-05-09 06:08:19,232 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.131087 Performance: 57.664 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:08:30,211 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 90.345 -23918 9901.9 -33820 -33820 -0.00045717 -0.00049527 -0.00073337 1.0052e+06 2024-05-09 06:08:49,209 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.127857 Performance: 57.664 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:08:56,272 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 90.841 -23765 9956.3 -33721 -33721 -0.00015239 -0.00038097 -0.00076195 1.0054e+06 2024-05-09 06:09:11,481 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.128379 Performance: 57.667 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:09:23,526 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 90.961 -23654 9969.5 -33623 -33623 -0.00071433 -0.00045717 -0.00049527 1.0056e+06 2024-05-09 06:09:36,356 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.128907 Performance: 57.670 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:10:00,357 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 90.737 -23917 9944.8 -33862 -33862 -0.00041907 -0.00024763 -0.00072385 1.0058e+06 2024-05-09 06:10:13,750 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.128680 Performance: 57.666 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:10:25,587 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 90.335 -23875 9900.9 -33775 -33775 -0.00019049 -0.00040002 -0.00041907 1.006e+06 2024-05-09 06:10:38,528 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.130858 Performance: 57.669 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:10:47,946 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 90.235 -24022 9889.9 -33912 -33912 -0.00038097 0.00045717 -0.0006667 1.0062e+06 2024-05-09 06:11:01,235 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.131100 Performance: 57.672 ns/day 0.416 hours/ns 3.337 steps/s 2024-05-09 06:11:11,891 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 90.27 -24088 9893.7 -33982 -33982 -0.00072385 0.00019049 -0.00047622 1.0065e+06 2024-05-09 06:11:24,877 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.129921 Performance: 57.675 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:11:31,183 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 89.755 -23961 9837.3 -33798 -33798 -0.00080005 -0.00036193 -0.00049527 1.0067e+06 2024-05-09 06:11:44,755 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.127769 Performance: 57.679 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:11:52,328 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 89.652 -23857 9826 -33683 -33683 -0.00030478 -9.5243e-05 -0.00051431 1.007e+06 2024-05-09 06:12:05,247 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.129501 Performance: 57.683 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:12:13,991 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 89.008 -23976 9755.4 -33732 -33732 -0.00030478 -0.00025716 -0.00064766 1.0072e+06 2024-05-09 06:12:26,878 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.128811 Performance: 57.687 ns/day 0.416 hours/ns 3.338 steps/s 2024-05-09 06:12:33,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 88.898 -23914 9743.3 -33657 -33657 -0.00065718 -0.00036193 -0.0001762 1.0074e+06 2024-05-09 06:12:47,221 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.130455 Performance: 57.691 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:13:00,706 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 89.594 -23810 9819.6 -33630 -33630 -0.00020001 -0.00036193 -0.00053336 1.0077e+06 2024-05-09 06:13:14,013 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.131484 Performance: 57.693 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:13:21,824 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 89.428 -24193 9801.5 -33995 -33995 -0.00030478 -0.00060956 -0.00053336 1.0079e+06 2024-05-09 06:13:34,675 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.128473 Performance: 57.697 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:13:45,571 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 89.836 -23879 9846.2 -33725 -33725 -0.00038097 0.00049527 -0.00053336 1.0082e+06 2024-05-09 06:13:58,603 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.129371 Performance: 57.700 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:14:12,824 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 90.24 -23916 9890.5 -33807 -33807 -0.00033811 0.00038097 -0.00071909 1.0084e+06 2024-05-09 06:14:25,732 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.139538 Performance: 57.701 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:14:41,322 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 90.254 -23818 9892 -33710 -33710 -0.000781 -0.00076195 -0.00087624 1.0086e+06 2024-05-09 06:14:55,351 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.129883 Performance: 57.701 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:15:01,155 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 89.675 -24204 9828.5 -34033 -34033 -0.00015239 -0.00041907 -0.00080005 1.0088e+06 2024-05-09 06:15:14,044 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.127878 Performance: 57.706 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 06:15:19,932 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 90.47 -23802 9915.6 -33718 -33718 -0.00051431 0.00024763 -0.00041907 1.0091e+06 2024-05-09 06:15:33,158 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.128278 Performance: 57.711 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:15:45,564 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 91.852 -23772 10067 -33839 -33839 -0.00068575 -0.00052384 -0.00069528 1.0093e+06 2024-05-09 06:15:58,447 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.130940 Performance: 57.713 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:16:06,262 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 89.912 -23778 9854.5 -33633 -33633 -0.00030478 -0.00052384 -0.00043812 1.0095e+06 2024-05-09 06:16:19,555 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.127756 Performance: 57.717 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:16:26,437 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 90.108 -23767 9876 -33643 -33643 -0.00036431 -0.00041907 -5.7146e-05 1.0098e+06 2024-05-09 06:16:39,424 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.131528 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:17:10,075 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 90.257 -23806 9892.3 -33698 -33698 -0.00041907 -1.9049e-05 -0.00057146 1.01e+06 2024-05-09 06:17:23,245 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.128583 Performance: 57.715 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:17:43,159 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 90.269 -23782 9893.6 -33676 -33676 -0.00045241 -0.00049527 -0.00024763 1.0102e+06 2024-05-09 06:17:56,203 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.130858 Performance: 57.714 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:18:02,453 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 89.727 -24055 9834.2 -33889 -33889 -9.5243e-05 -0.00049527 -0.00068575 1.0104e+06 2024-05-09 06:18:18,986 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.129919 Performance: 57.717 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:18:27,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 90.407 -23786 9908.7 -33695 -33695 -0.00036193 -0.00043812 -0.00071433 1.0106e+06 2024-05-09 06:18:40,359 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.129278 Performance: 57.721 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:18:49,381 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 91.352 -23643 10012 -33656 -33656 -0.00033335 -0.00028573 -0.00072385 1.0109e+06 2024-05-09 06:19:02,149 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.127472 Performance: 57.724 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:19:22,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 90.508 -23980 9919.8 -33900 -33900 -0.00038097 -0.00030478 -0.00046669 1.0111e+06 2024-05-09 06:19:35,453 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.128543 Performance: 57.723 ns/day 0.416 hours/ns 3.340 steps/s 2024-05-09 06:19:46,225 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 88.775 -24075 9729.8 -33805 -33805 -0.0003143 -0.00049527 -0.00072385 1.0113e+06 2024-05-09 06:19:59,272 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.129063 Performance: 57.726 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:20:09,875 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 90.078 -24088 9872.7 -33961 -33961 -0.0003143 -0.00051431 -0.00049527 1.0116e+06 2024-05-09 06:20:22,727 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.127929 Performance: 57.729 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:20:31,739 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 89.071 -24180 9762.3 -33942 -33942 -0.00023811 -0.00019049 -0.00019049 1.0118e+06 2024-05-09 06:20:46,652 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.128041 Performance: 57.731 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:20:56,939 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 90.46 -23873 9914.6 -33788 -33788 0.00026668 -0.00028573 -0.00076195 1.0121e+06 2024-05-09 06:21:10,393 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.127938 Performance: 57.734 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:21:20,141 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 90.163 -24133 9882 -34015 -34015 -0.00023811 -9.5243e-05 -0.00038097 1.0123e+06 2024-05-09 06:21:33,065 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.128466 Performance: 57.737 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:21:44,094 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 88.808 -24203 9733.4 -33936 -33936 -0.00045717 -7.6195e-05 -5.7146e-05 1.0126e+06 2024-05-09 06:21:56,886 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.127970 Performance: 57.740 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:22:03,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 90.553 -23848 9924.7 -33773 -33773 -0.00034288 -0.00034288 -0.00043812 1.0128e+06 2024-05-09 06:22:18,962 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.129564 Performance: 57.743 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:22:35,066 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 89.144 -23959 9770.3 -33729 -33729 -0.0003524 -0.00030478 -0.00048574 1.013e+06 2024-05-09 06:22:48,005 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.129686 Performance: 57.744 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:23:03,605 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 91.932 -23846 10076 -33922 -33922 -0.00045717 -0.00041907 -0.00051431 1.0132e+06 2024-05-09 06:23:16,729 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.127790 Performance: 57.744 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:23:30,841 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 90.814 -23946 9953.4 -33899 -33899 -0.00063813 -0.0003143 -0.00049527 1.0135e+06 2024-05-09 06:23:43,840 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.128210 Performance: 57.746 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:23:51,337 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 90.209 -23679 9887 -33566 -33566 -0.00026668 -0.0006048 -7.6195e-05 1.0138e+06 2024-05-09 06:24:04,324 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.129302 Performance: 57.750 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:24:16,900 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 90.103 -23823 9875.4 -33698 -33698 -0.00057146 -0.00045717 -0.00052384 1.014e+06 2024-05-09 06:24:32,218 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.129385 Performance: 57.751 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:25:08,759 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 89.858 -24012 9848.6 -33861 -33861 -0.00045717 -0.00041907 -0.00068575 1.0142e+06 2024-05-09 06:25:24,110 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.127808 Performance: 57.741 ns/day 0.416 hours/ns 3.341 steps/s 2024-05-09 06:25:30,904 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 89.355 -24023 9793.4 -33816 -33816 -0.00040002 -0.00053336 -0.00057146 1.0145e+06 2024-05-09 06:25:44,103 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.128687 Performance: 57.745 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:25:51,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 89.164 -24056 9772.5 -33829 -33829 -0.00047622 -0.00022858 -0.00015239 1.0147e+06 2024-05-09 06:26:06,856 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.128455 Performance: 57.749 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:26:14,084 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 89.97 -24011 9860.8 -33872 -33872 -0.00040002 -0.00026668 -0.00030478 1.0149e+06 2024-05-09 06:26:26,937 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.128325 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:26:39,900 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 89.852 -23853 9847.9 -33701 -33701 -0.00043812 -0.00028573 -0.00059051 1.0151e+06 2024-05-09 06:26:53,016 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.127847 Performance: 57.755 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:27:01,206 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 88.974 -23877 9751.7 -33629 -33629 -0.00041907 -0.00045717 -0.00085719 1.0153e+06 2024-05-09 06:27:14,138 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.129800 Performance: 57.759 ns/day 0.416 hours/ns 3.343 steps/s 2024-05-09 06:27:26,250 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 91.392 -23697 10017 -33714 -33714 -0.00043812 -0.00038097 -0.00049527 1.0155e+06 2024-05-09 06:27:39,141 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.127873 Performance: 57.761 ns/day 0.416 hours/ns 3.343 steps/s 2024-05-09 06:27:46,694 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 91.45 -23704 10023 -33727 -33727 -0.00062861 -0.00051431 -0.00053336 1.0158e+06 2024-05-09 06:28:00,641 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.127044 Performance: 57.764 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:28:07,363 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 89.463 -24024 9805.2 -33829 -33829 -0.00030478 -0.00030478 -0.00043812 1.016e+06 2024-05-09 06:28:20,327 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.129121 Performance: 57.769 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:28:33,515 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 90.826 -23792 9954.6 -33747 -33747 -0.00069528 -0.00029525 -0.00038097 1.0162e+06 2024-05-09 06:28:46,357 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.128092 Performance: 57.771 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:28:55,923 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 90.58 -23867 9927.6 -33795 -33795 -0.00034288 -0.00022858 -0.00057146 1.0165e+06 2024-05-09 06:29:08,789 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.128437 Performance: 57.774 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:29:21,505 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 90.542 -24069 9923.5 -33993 -33993 -0.00045717 -0.00041907 -0.00055241 1.0167e+06 2024-05-09 06:29:36,464 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.127516 Performance: 57.775 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:29:44,225 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 89.457 -23961 9804.6 -33766 -33766 -0.00034288 1.9049e-05 -0.00049527 1.017e+06 2024-05-09 06:29:57,141 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.128723 Performance: 57.779 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:30:02,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 89.147 -24097 9770.7 -33867 -33867 -0.00045717 -0.00048574 -0.00056194 1.0172e+06 2024-05-09 06:30:15,863 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.153955 Performance: 57.784 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:30:24,618 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 89.254 -24157 9782.3 -33939 -33939 -0.00036193 -0.00038097 -0.00048574 1.0174e+06 2024-05-09 06:30:41,850 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.130167 Performance: 57.786 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:31:01,379 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 91.374 -23717 10015 -33732 -33732 -0.00051431 -0.00059051 -0.00063337 1.0177e+06 2024-05-09 06:31:14,342 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.129250 Performance: 57.785 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:31:42,824 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 89.839 -24077 9846.4 -33924 -33924 -0.00054289 -0.00019049 -8.5719e-05 1.0179e+06 2024-05-09 06:31:55,822 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.159219 Performance: 57.780 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:32:51,507 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 87.984 -24376 9643.1 -34019 -34019 -0.00029525 -0.00030478 -0.00053336 1.0182e+06 2024-05-09 06:33:04,502 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.129652 Performance: 57.762 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:33:36,508 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 92.26 -23689 10112 -33801 -33801 -0.00030478 -0.00020954 -0.00045717 1.0184e+06 2024-05-09 06:33:49,337 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.129310 Performance: 57.756 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:34:01,263 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 90.663 -23814 9936.8 -33751 -33751 -0.000781 -0.00011429 -0.0007048 1.0186e+06 2024-05-09 06:34:14,366 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.128127 Performance: 57.758 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:34:59,024 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 89.397 -23885 9798.1 -33683 -33683 -0.00038097 -0.00045717 -0.00072385 1.0189e+06 2024-05-09 06:35:13,005 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.127858 Performance: 57.745 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:35:32,862 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 90.611 -23976 9931.1 -33908 -33908 -0.00049527 -0.00037145 -0.00040002 1.0191e+06 2024-05-09 06:35:46,032 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.128221 Performance: 57.744 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:35:56,686 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 91.393 -23897 10017 -33914 -33914 -0.00068575 -0.00015239 -0.00026668 1.0193e+06 2024-05-09 06:36:13,222 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.128090 Performance: 57.745 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:36:20,328 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 89.979 -23865 9861.8 -33726 -33726 -0.00064766 -0.00045717 -0.00050479 1.0196e+06 2024-05-09 06:36:33,028 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.127045 Performance: 57.750 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:36:43,949 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 90.41 -23765 9909.1 -33674 -33674 -0.00045717 -0.00045717 -0.00083814 1.0198e+06 2024-05-09 06:36:57,390 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.128435 Performance: 57.752 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:37:10,935 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 89.619 -23777 9822.3 -33600 -33600 -0.00064766 -0.00030478 -0.00032859 1.02e+06 2024-05-09 06:37:23,867 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.127490 Performance: 57.754 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:37:40,838 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 91.154 -23622 9990.6 -33613 -33613 -0.00045717 -0.00045717 -0.00027144 1.0202e+06 2024-05-09 06:37:53,901 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.127031 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:38:05,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 91.313 -23733 10008 -33741 -33741 -0.00079052 -0.0003905 -0.00062861 1.0204e+06 2024-05-09 06:38:24,975 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.127101 Performance: 57.753 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:38:30,755 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 89.228 -23906 9779.5 -33686 -33686 -0.00046193 -0.00026668 -0.00028573 1.0207e+06 2024-05-09 06:38:43,902 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.127339 Performance: 57.758 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 06:38:50,353 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 90.096 -23847 9874.6 -33721 -33721 -0.00034288 -9.5243e-05 -0.00057146 1.0209e+06 2024-05-09 06:39:03,334 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.128882 Performance: 57.762 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:39:12,879 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 88.732 -24032 9725.2 -33757 -33757 -0.00041907 -0.00024763 -0.00060956 1.0212e+06 2024-05-09 06:39:25,912 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.130328 Performance: 57.766 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:39:31,915 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 89.625 -23890 9823 -33713 -33713 -0.00049527 -0.00029525 -0.00057146 1.0214e+06 2024-05-09 06:39:45,564 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.127966 Performance: 57.770 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:39:51,727 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 90.835 -23666 9955.6 -33622 -33622 -0.00026668 -0.00060956 -0.00055241 1.0216e+06 2024-05-09 06:40:20,892 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.128985 Performance: 57.768 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:40:28,674 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 90.422 -23774 9910.4 -33684 -33684 -0.00038097 -0.00015239 -0.00020954 1.0218e+06 2024-05-09 06:40:41,838 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.127121 Performance: 57.772 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:40:48,045 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 91.412 -23763 10019 -33782 -33782 -0.00040002 -0.00032383 -0.00042383 1.0221e+06 2024-05-09 06:41:01,014 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.129256 Performance: 57.776 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:41:13,080 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 90.388 -23878 9906.7 -33784 -33784 -0.00030478 -0.00038097 -0.00061908 1.0223e+06 2024-05-09 06:41:26,511 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.127685 Performance: 57.778 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:41:39,678 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 89.398 -23693 9798.2 -33491 -33491 -0.00019049 -0.00038574 -0.00020954 1.0225e+06 2024-05-09 06:41:52,823 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.127479 Performance: 57.780 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:42:27,298 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 91.574 -23902 10037 -33938 -33938 -0.00026668 -0.00015239 -0.00049527 1.0227e+06 2024-05-09 06:42:40,545 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.129195 Performance: 57.772 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:42:52,306 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 89.76 -23875 9837.8 -33713 -33713 -0.00040002 -0.00026668 -0.00044764 1.023e+06 2024-05-09 06:43:07,075 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.127452 Performance: 57.774 ns/day 0.415 hours/ns 3.343 steps/s 2024-05-09 06:43:16,189 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 91.755 -23663 10056 -33720 -33720 -0.00027621 -0.00040955 -0.00087624 1.0232e+06 2024-05-09 06:43:29,526 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.129107 Performance: 57.777 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:43:36,118 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 89.058 -23993 9760.9 -33754 -33754 -0.00037145 -0.00032383 1.9049e-05 1.0234e+06 2024-05-09 06:43:50,767 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.128386 Performance: 57.781 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:44:05,630 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 92.158 -23464 10101 -33565 -33565 -0.00052384 5.7146e-05 -0.00047622 1.0237e+06 2024-05-09 06:44:18,810 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.127750 Performance: 57.782 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:44:26,359 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 89.125 -23907 9768.2 -33675 -33675 -0.00040002 0.00015239 -0.00050003 1.0239e+06 2024-05-09 06:44:45,294 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.128177 Performance: 57.783 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:44:56,006 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 91.193 -23591 9994.9 -33586 -33586 -0.00041907 -0.00015239 -0.00076195 1.0242e+06 2024-05-09 06:45:09,523 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.167759 Performance: 57.786 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:45:19,979 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 90.654 -23818 9935.8 -33754 -33754 -7.6195e-05 0.00021906 -0.00060956 1.0244e+06 2024-05-09 06:45:33,466 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.128511 Performance: 57.788 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:45:37,566 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 89.885 -24067 9851.5 -33919 -33919 -0.00046669 -0.00049527 -0.00060956 1.0246e+06 2024-05-09 06:45:50,802 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.127197 Performance: 57.794 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:45:57,754 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 90.598 -23836 9929.6 -33765 -33765 9.5243e-06 -0.00034288 -0.00040002 1.0249e+06 2024-05-09 06:46:13,255 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.128375 Performance: 57.797 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:46:40,319 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 91.729 -23892 10054 -33945 -33945 -0.00049527 -2.8573e-05 -0.00045717 1.0251e+06 2024-05-09 06:46:53,740 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.129036 Performance: 57.792 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 06:46:57,430 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 91.693 -23668 10050 -33718 -33718 -0.00055241 -0.00017144 -0.00043812 1.0254e+06 2024-05-09 06:47:14,263 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.127570 Performance: 57.796 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:47:30,039 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 91.215 -23667 9997.3 -33664 -33664 7.6195e-05 -0.00045717 -0.00049527 1.0256e+06 2024-05-09 06:47:43,650 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.128541 Performance: 57.797 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:47:51,463 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 90.651 -23840 9935.5 -33776 -33776 -0.00053336 -0.00036193 -0.00027621 1.0259e+06 2024-05-09 06:48:04,752 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.129486 Performance: 57.801 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:48:22,267 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 90.499 -23802 9918.8 -33720 -33720 -0.00028573 0.00013334 -0.00064766 1.0261e+06 2024-05-09 06:48:35,579 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.129199 Performance: 57.800 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:49:06,583 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 91.03 -23669 9977 -33646 -33646 3.8097e-05 -0.00051431 -0.00068575 1.0263e+06 2024-05-09 06:49:21,667 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.127441 Performance: 57.793 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:49:32,213 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 88.155 -24098 9661.9 -33760 -33760 -0.00028573 -0.00032383 -0.00045717 1.0265e+06 2024-05-09 06:49:45,592 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.127004 Performance: 57.796 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:49:53,019 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 90.361 -23726 9903.7 -33630 -33630 -0.00038097 -0.00024763 -0.00047622 1.0268e+06 2024-05-09 06:50:06,018 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.126983 Performance: 57.800 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:50:18,488 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 88.804 -24110 9733.1 -33844 -33844 -0.00026668 -0.00049527 -0.00034288 1.027e+06 2024-05-09 06:50:31,934 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.133953 Performance: 57.802 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:50:37,026 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 88.311 -24229 9679 -33908 -33908 -0.00036193 5.7146e-05 -0.00043336 1.0271e+06 2024-05-09 06:50:50,370 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.127108 Performance: 57.807 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:50:58,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 90.33 -23764 9900.3 -33665 -33665 -0.00028097 7.6195e-05 -0.00064766 1.0274e+06 2024-05-09 06:51:11,459 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.127327 Performance: 57.810 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:51:16,196 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 90.054 -23991 9870 -33861 -33861 -0.00036193 -0.00045717 -0.00045717 1.0276e+06 2024-05-09 06:51:30,721 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.200599 Performance: 57.815 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:51:43,449 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 90.198 -24051 9885.8 -33937 -33937 0.00011429 0.0003143 -0.00038097 1.0279e+06 2024-05-09 06:51:57,092 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.133756 Performance: 57.817 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:52:12,991 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 90.642 -23914 9934.4 -33849 -33849 -0.00038097 -0.00041907 -0.00032383 1.0281e+06 2024-05-09 06:52:26,167 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.126965 Performance: 57.817 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:53:02,272 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 90.443 -23686 9912.7 -33598 -33598 -0.00028573 -0.00040002 -0.00038097 1.0284e+06 2024-05-09 06:53:16,217 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.127102 Performance: 57.808 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:53:26,634 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 90.004 -23898 9864.6 -33763 -33763 -0.00022858 0.00026668 -0.00030002 1.0285e+06 2024-05-09 06:53:41,086 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.126886 Performance: 57.810 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:53:57,248 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 90.805 -23800 9952.3 -33753 -33753 -0.00015239 0.00022858 -0.000781 1.0288e+06 2024-05-09 06:54:13,204 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.128946 Performance: 57.809 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:54:20,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 89.542 -23688 9813.9 -33502 -33502 -0.00049527 -0.00020954 -0.00069528 1.029e+06 2024-05-09 06:54:39,922 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.127223 Performance: 57.811 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:54:50,140 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 91.21 -23884 9996.7 -33881 -33881 -0.00043812 -0.00022858 -8.5719e-05 1.0293e+06 2024-05-09 06:55:03,871 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.127430 Performance: 57.813 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:55:11,807 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 89.417 -24055 9800.2 -33855 -33855 -0.00046193 -0.00030478 -0.00017144 1.0295e+06 2024-05-09 06:55:25,052 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.127636 Performance: 57.817 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:55:40,992 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 90.01 -23824 9865.2 -33689 -33689 -0.00034288 -0.00022858 7.6195e-05 1.0297e+06 2024-05-09 06:55:53,851 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.128970 Performance: 57.818 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:56:08,780 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 91.237 -23654 9999.7 -33654 -33654 -0.00045717 -0.00028573 -0.00060003 1.0299e+06 2024-05-09 06:56:25,158 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.127131 Performance: 57.817 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:56:50,936 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 90.425 -23953 9910.7 -33864 -33864 -0.00026668 -0.00015239 -0.00038097 1.0302e+06 2024-05-09 06:57:14,817 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.128417 Performance: 57.808 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:57:27,953 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 90.762 -23718 9947.7 -33665 -33665 -0.00041907 -0.00053336 -0.00099053 1.0304e+06 2024-05-09 06:57:41,412 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.160205 Performance: 57.810 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 06:57:53,230 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 90.038 -24066 9868.3 -33934 -33934 -0.00050479 -0.00022858 -0.00048574 1.0306e+06 2024-05-09 06:58:06,028 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.126606 Performance: 57.812 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:58:15,076 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 88.502 -23936 9699.9 -33636 -33636 -0.0004286 -0.00022858 -0.00057146 1.0309e+06 2024-05-09 06:58:28,069 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.127182 Performance: 57.816 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:58:41,836 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 91.591 -23558 10038 -33596 -33596 -0.00050479 -0.00030478 -0.00030478 1.0311e+06 2024-05-09 06:58:55,338 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.126646 Performance: 57.817 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:59:06,877 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 90.077 -23714 9872.5 -33586 -33586 -0.00040002 -0.00030478 -0.00025716 1.0313e+06 2024-05-09 06:59:20,059 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.127328 Performance: 57.819 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:59:24,902 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 90.114 -23616 9876.6 -33493 -33493 -0.00053336 -0.00026668 -0.00019049 1.0315e+06 2024-05-09 06:59:41,454 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.128018 Performance: 57.823 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 06:59:52,120 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 90.865 -23802 9959 -33761 -33761 -0.00013334 3.8097e-05 -0.00047622 1.0317e+06 2024-05-09 07:00:05,234 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.128846 Performance: 57.825 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 07:00:17,944 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 91.882 -23856 10070 -33926 -33926 -0.00030478 -0.00051431 0.00015239 1.0319e+06 2024-05-09 07:00:31,459 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.128502 Performance: 57.827 ns/day 0.415 hours/ns 3.346 steps/s 2024-05-09 07:00:39,573 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 88.995 -24081 9754 -33835 -33835 -5.7146e-05 -0.00045717 -0.00045717 1.0322e+06 2024-05-09 07:00:52,656 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.129280 Performance: 57.831 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:00:59,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 90.218 -23990 9888 -33878 -33878 -0.00034288 1.9049e-05 -0.00085719 1.0324e+06 2024-05-09 07:01:12,192 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.126850 Performance: 57.835 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:01:19,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 90.964 -23770 9969.8 -33739 -33739 -0.00032383 -0.00026668 -0.00050955 1.0327e+06 2024-05-09 07:01:32,575 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.126832 Performance: 57.839 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:01:44,691 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 89.969 -24059 9860.7 -33919 -33919 -0.00043812 -0.00030478 -0.00021906 1.0328e+06 2024-05-09 07:01:58,374 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.126535 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:02:05,216 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 90.754 -23906 9946.8 -33853 -33853 -0.00034288 -0.00020954 -0.00055241 1.0331e+06 2024-05-09 07:02:18,166 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.127512 Performance: 57.846 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:02:26,945 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 90.416 -23745 9909.7 -33655 -33655 -0.00048574 -0.00026668 -0.00030478 1.0334e+06 2024-05-09 07:02:40,620 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.128339 Performance: 57.849 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:03:03,697 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 90.47 -23615 9915.7 -33530 -33530 -0.00041907 -3.8097e-05 -0.00076195 1.0336e+06 2024-05-09 07:03:16,580 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.127392 Performance: 57.846 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:03:26,835 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 89.059 -24137 9760.9 -33898 -33898 -0.00053336 0.00038097 -0.000781 1.0338e+06 2024-05-09 07:03:42,891 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.127167 Performance: 57.848 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:04:12,959 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 90.087 -23968 9873.7 -33842 -33842 -0.00033335 -0.00012858 -0.00026668 1.0341e+06 2024-05-09 07:04:27,351 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.161617 Performance: 57.841 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:04:34,704 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 88.69 -24115 9720.5 -33836 -33836 -0.00055241 0.00021906 -0.00063813 1.0343e+06 2024-05-09 07:04:47,698 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.127939 Performance: 57.846 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:05:07,005 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 90.766 -23747 9948 -33695 -33695 -0.00045717 -0.00032383 -0.00041907 1.0346e+06 2024-05-09 07:05:20,202 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.128169 Performance: 57.844 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:05:29,229 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 91.471 -23834 10025 -33859 -33859 -0.00072385 -0.00023811 -0.00030478 1.0348e+06 2024-05-09 07:05:42,235 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.129721 Performance: 57.848 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:05:50,749 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 90.443 -23745 9912.7 -33657 -33657 -0.00045717 -0.00062861 -0.00030478 1.0351e+06 2024-05-09 07:06:03,936 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.128428 Performance: 57.851 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:06:11,817 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 88.23 -24178 9670.2 -33848 -33848 -0.00034288 -0.00013334 -0.00049527 1.0353e+06 2024-05-09 07:06:31,689 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.143460 Performance: 57.852 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:06:48,507 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 90.966 -23792 9969.9 -33762 -33762 0.00010953 -0.00036193 -0.00047622 1.0355e+06 2024-05-09 07:07:02,259 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.126973 Performance: 57.852 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:07:13,786 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 89.966 -23848 9860.4 -33708 -33708 -0.00051431 -0.00047622 -0.00013334 1.0358e+06 2024-05-09 07:07:26,905 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.127233 Performance: 57.854 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:07:34,713 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 90.252 -23932 9891.7 -33824 -33824 -0.00017144 -0.00040002 -0.00057146 1.036e+06 2024-05-09 07:07:57,221 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.127468 Performance: 57.854 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:08:12,778 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 90.16 -23783 9881.6 -33664 -33664 -0.00045717 -0.00045717 -0.00064766 1.0362e+06 2024-05-09 07:08:25,896 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.144258 Performance: 57.855 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:08:35,307 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 89.598 -23996 9820 -33816 -33816 -0.00040002 -0.00025716 -0.00038097 1.0364e+06 2024-05-09 07:08:48,785 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.127484 Performance: 57.858 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:08:56,427 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 88.308 -24248 9678.7 -33926 -33926 -0.0003524 -1.9049e-05 -0.00034288 1.0366e+06 2024-05-09 07:09:09,597 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.127892 Performance: 57.862 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:09:18,267 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 91.929 -23559 10076 -33634 -33634 -0.00020954 -0.00028573 -0.00069528 1.0369e+06 2024-05-09 07:09:31,468 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.126893 Performance: 57.865 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:09:42,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 89.511 -24076 9810.5 -33887 -33887 -0.0006667 -0.00034288 -0.00055241 1.0371e+06 2024-05-09 07:09:55,277 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.129551 Performance: 57.868 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:10:09,394 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 88.934 -24085 9747.2 -33833 -33833 -0.00044764 -0.00019049 -0.00046669 1.0373e+06 2024-05-09 07:10:22,648 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.128524 Performance: 57.869 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:10:55,766 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 90.334 -23998 9900.7 -33899 -33899 -0.00034288 -0.00013334 -0.00053336 1.0376e+06 2024-05-09 07:11:08,848 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.129116 Performance: 57.862 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:11:25,124 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 90.083 -23905 9873.2 -33778 -33778 -3.8097e-05 -0.00045717 -0.00051431 1.0378e+06 2024-05-09 07:11:38,082 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.127484 Performance: 57.862 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:12:02,389 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 89.94 -23801 9857.6 -33659 -33659 -0.00057146 -0.00022858 -0.00057146 1.0381e+06 2024-05-09 07:12:15,308 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.126991 Performance: 57.859 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:12:32,625 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 89.608 -23970 9821.1 -33791 -33791 -0.00028573 -0.0002143 -0.00053336 1.0383e+06 2024-05-09 07:12:47,627 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.127037 Performance: 57.858 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:12:52,740 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 90.579 -23712 9927.6 -33640 -33640 -0.00062861 -0.00011429 -0.00059051 1.0385e+06 2024-05-09 07:13:05,800 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.161211 Performance: 57.863 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:13:14,398 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 88.95 -24054 9749.1 -33803 -33803 -0.00041907 -0.00013334 -0.00011429 1.0388e+06 2024-05-09 07:13:29,537 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.128382 Performance: 57.866 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:14:01,054 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 89.541 -24072 9813.8 -33886 -33886 -0.00026668 -0.00068575 -0.00068575 1.039e+06 2024-05-09 07:14:13,785 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.128091 Performance: 57.859 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:14:23,360 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 91.071 -24006 9981.5 -33987 -33987 -0.00026668 -0.00024763 -0.00076195 1.0392e+06 2024-05-09 07:14:36,611 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.127023 Performance: 57.862 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:14:53,749 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 90.138 -23900 9879.2 -33779 -33779 -0.00034288 -0.00041907 -0.00022858 1.0394e+06 2024-05-09 07:15:14,348 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.128913 Performance: 57.859 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:15:57,094 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 90.625 -24088 9932.6 -34020 -34020 -0.00044764 -0.00045717 -0.00049527 1.0396e+06 2024-05-09 07:16:12,414 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.128138 Performance: 57.847 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:16:35,080 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 88.854 -23936 9738.5 -33674 -33674 -0.00048574 -0.00038097 -0.00032383 1.0399e+06 2024-05-09 07:16:53,040 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.129176 Performance: 57.842 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:17:06,417 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 90.361 -23629 9903.7 -33532 -33532 -0.00034288 -0.00043812 -0.00045717 1.0401e+06 2024-05-09 07:17:19,249 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.126935 Performance: 57.844 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:17:26,517 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 89.811 -23910 9843.4 -33754 -33754 -0.00051908 -0.00051431 -0.00076195 1.0403e+06 2024-05-09 07:17:40,935 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.126905 Performance: 57.847 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:17:57,957 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 90.456 -23803 9914.1 -33718 -33718 -0.00050479 -0.00068575 -0.00030478 1.0406e+06 2024-05-09 07:18:11,315 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.206487 Performance: 57.847 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:18:31,758 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 90.496 -23725 9918.4 -33644 -33644 -0.00062861 -0.00049527 -0.0003905 1.0408e+06 2024-05-09 07:18:50,099 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.129747 Performance: 57.843 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:19:05,352 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 90.946 -23889 9967.8 -33856 -33856 -0.00040002 0 -0.00064766 1.041e+06 2024-05-09 07:19:18,369 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.127043 Performance: 57.844 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:19:31,313 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 91.227 -23843 9998.6 -33841 -33841 -7.6195e-05 -0.00011429 -0.00064766 1.0412e+06 2024-05-09 07:19:48,354 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.127382 Performance: 57.844 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 07:19:56,103 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 89.025 -24194 9757.2 -33951 -33951 -0.00055241 0.0001762 -0.0003905 1.0414e+06 2024-05-09 07:20:09,014 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.160931 Performance: 57.848 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:20:16,654 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 90.271 -23920 9893.9 -33814 -33814 -0.00046669 -0.00053336 -0.0004286 1.0417e+06 2024-05-09 07:20:30,197 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.127515 Performance: 57.851 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:20:36,715 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 90.306 -24053 9897.6 -33950 -33950 -0.00033335 -0.00022858 -0.00043812 1.042e+06 2024-05-09 07:20:49,751 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.129318 Performance: 57.856 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:20:59,681 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 89.864 -24053 9849.2 -33903 -33903 -0.00051431 -0.00026668 -0.00060956 1.0422e+06 2024-05-09 07:21:12,921 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.126941 Performance: 57.859 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:21:26,563 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 89.584 -24020 9818.5 -33839 -33839 -0.00034288 0 -0.00015239 1.0424e+06 2024-05-09 07:21:39,792 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.128254 Performance: 57.860 ns/day 0.415 hours/ns 3.348 steps/s 2024-05-09 07:21:47,802 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 90.202 -23864 9886.2 -33750 -33750 -0.00057146 -0.00036193 -0.00011429 1.0427e+06 2024-05-09 07:22:00,587 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.126963 Performance: 57.864 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:22:04,871 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 88.376 -24120 9686.1 -33806 -33806 -0.00075242 -0.00051431 -0.00010477 1.0429e+06 2024-05-09 07:22:19,070 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.127145 Performance: 57.869 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:22:27,970 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 90.683 -23644 9939 -33583 -33583 -0.0003905 -0.00047622 -0.00076195 1.0432e+06 2024-05-09 07:22:43,135 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.127948 Performance: 57.871 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:22:59,028 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 89.852 -23887 9847.9 -33735 -33735 -0.00053336 -0.00019049 -0.00064766 1.0434e+06 2024-05-09 07:23:12,072 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.128065 Performance: 57.872 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:23:21,939 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 90.269 -24034 9893.6 -33928 -33928 -0.00030478 -0.00071433 -0.00050479 1.0436e+06 2024-05-09 07:23:35,857 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.178799 Performance: 57.875 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:23:43,916 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 89.966 -23948 9860.4 -33808 -33808 -0.00051431 -0.00036193 -0.00055241 1.0439e+06 2024-05-09 07:23:57,359 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.129314 Performance: 57.878 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:24:21,270 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 89.941 -24095 9857.7 -33953 -33953 -0.00062861 -0.00046669 -0.00085719 1.0441e+06 2024-05-09 07:24:35,277 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.128084 Performance: 57.875 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:24:47,748 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 90.555 -23804 9924.9 -33729 -33729 -0.00060956 -8.5719e-05 -0.00053336 1.0444e+06 2024-05-09 07:25:00,602 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.129156 Performance: 57.877 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:25:14,771 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 90.483 -23726 9917 -33643 -33643 -0.00025716 -0.00052384 -0.00018096 1.0446e+06 2024-05-09 07:25:27,611 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.127622 Performance: 57.878 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:25:33,923 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 89.877 -23953 9850.6 -33804 -33804 -0.00043812 -0.00041907 -0.00064766 1.0448e+06 2024-05-09 07:25:47,342 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.128637 Performance: 57.882 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:26:33,212 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 89.621 -23822 9822.6 -33645 -33645 -0.00038097 -0.00011429 -0.00041907 1.045e+06 2024-05-09 07:26:51,199 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.127304 Performance: 57.868 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:27:10,643 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 90.615 -23922 9931.5 -33854 -33854 -0.0007048 -0.00037145 -0.00032383 1.0452e+06 2024-05-09 07:27:32,596 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.128698 Performance: 57.863 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:27:41,210 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 89.668 -24044 9827.8 -33872 -33872 -0.00053336 -0.00037383 -0.00060956 1.0455e+06 2024-05-09 07:27:54,011 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.127076 Performance: 57.866 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:28:05,630 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 89.738 -24030 9835.4 -33865 -33865 -0.00030478 -0.00026668 -0.00034288 1.0457e+06 2024-05-09 07:28:21,480 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.130683 Performance: 57.867 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:28:30,568 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 89.918 -23860 9855.2 -33715 -33715 -0.00049527 -0.0004905 -0.00055241 1.046e+06 2024-05-09 07:28:43,326 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.128652 Performance: 57.871 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:28:48,840 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 90.105 -23622 9875.6 -33497 -33497 -0.00053336 -0.00046669 -0.00075242 1.0463e+06 2024-05-09 07:29:02,369 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.127718 Performance: 57.875 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:29:15,006 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 90.27 -23882 9893.7 -33776 -33776 -0.00034288 -0.00013334 -7.6195e-05 1.0465e+06 2024-05-09 07:29:27,854 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.128284 Performance: 57.877 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:29:37,691 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 89.485 -23762 9807.6 -33570 -33570 -0.00049527 -0.00051431 -0.00060956 1.0467e+06 2024-05-09 07:29:50,729 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.128324 Performance: 57.880 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:30:21,947 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 91.103 -23740 9985 -33725 -33725 -0.00045717 0.00047622 -0.00056194 1.047e+06 2024-05-09 07:30:35,079 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.128191 Performance: 57.874 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:30:46,125 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 90.491 -23990 9917.9 -33908 -33908 -0.0007429 -0.00018572 -0.00043812 1.0472e+06 2024-05-09 07:30:59,775 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.126817 Performance: 57.876 ns/day 0.415 hours/ns 3.349 steps/s 2024-05-09 07:31:06,214 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 89.664 -23934 9827.3 -33761 -33761 -9.5243e-05 -0.00056194 -0.00040002 1.0474e+06 2024-05-09 07:31:18,968 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.127932 Performance: 57.881 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:31:24,786 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 90.726 -23795 9943.7 -33739 -33739 -7.6195e-05 -0.00068575 -0.00038097 1.0476e+06 2024-05-09 07:31:37,601 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.127092 Performance: 57.886 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:31:45,471 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 90.661 -24106 9936.5 -34043 -34043 -0.00049527 -0.00060956 -0.00041907 1.0478e+06 2024-05-09 07:31:58,179 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.129494 Performance: 57.890 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:32:04,668 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 90.706 -23868 9941.5 -33810 -33810 -0.00049527 -0.00022858 -0.00053336 1.048e+06 2024-05-09 07:32:18,019 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.127586 Performance: 57.894 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 07:32:25,921 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 91.04 -23914 9978.1 -33892 -33892 -0.00041907 -0.00045717 -0.00060956 1.0483e+06 2024-05-09 07:32:38,636 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.128785 Performance: 57.898 ns/day 0.415 hours/ns 3.351 steps/s 2024-05-09 07:32:44,877 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 89.334 -23923 9791.1 -33714 -33714 -0.00038097 -0.00036193 -0.00019049 1.0485e+06 2024-05-09 07:32:57,732 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.127499 Performance: 57.903 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:33:04,216 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 89.826 -23993 9845 -33838 -33838 -0.00040955 -0.00020954 -0.00047622 1.0487e+06 2024-05-09 07:33:17,153 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.127886 Performance: 57.907 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:33:27,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 89.707 -23601 9832 -33433 -33433 -0.00045717 -0.00030478 -6.667e-05 1.049e+06 2024-05-09 07:33:41,009 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.127553 Performance: 57.910 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:33:55,808 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 90.278 -23826 9894.6 -33721 -33721 -0.00051431 -0.00023811 -0.00049527 1.0492e+06 2024-05-09 07:34:08,648 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.126419 Performance: 57.911 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:34:20,511 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 90.335 -23981 9900.8 -33881 -33881 -0.00044764 0.00047622 -0.00045717 1.0494e+06 2024-05-09 07:34:33,549 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.127264 Performance: 57.913 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:34:49,583 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 90.145 -23932 9880.1 -33812 -33812 -0.00051431 -0.00023811 -0.00045717 1.0497e+06 2024-05-09 07:35:06,223 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.127731 Performance: 57.912 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:35:17,396 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 89.939 -23868 9857.4 -33725 -33725 -0.00041431 -0.0004286 -0.00034288 1.05e+06 2024-05-09 07:35:30,292 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.128642 Performance: 57.914 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:35:52,222 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 89.479 -24257 9807.1 -34064 -34064 -0.00056194 -0.0003524 -0.00049527 1.0502e+06 2024-05-09 07:36:04,948 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.127230 Performance: 57.912 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 07:36:13,684 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 89.155 -24047 9771.5 -33818 -33818 -0.00068575 -0.00022858 -0.00041907 1.0504e+06 2024-05-09 07:36:26,676 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.127465 Performance: 57.915 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:36:33,203 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 90.744 -23639 9945.6 -33584 -33584 -0.00025716 0.00036193 -0.00069528 1.0507e+06 2024-05-09 07:36:49,640 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.997869 Performance: 57.918 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:36:57,608 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 89.017 -24156 9756.4 -33912 -33912 -0.00048574 -9.5243e-05 -0.00059051 1.0509e+06 2024-05-09 07:37:11,760 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.126895 Performance: 57.922 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:37:20,736 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 89.581 -23971 9818.2 -33789 -33789 -0.00040002 -0.00054289 -0.00064766 1.0511e+06 2024-05-09 07:37:34,502 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.127096 Performance: 57.925 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:37:45,464 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 90.744 -23579 9945.7 -33525 -33525 -0.00051431 -0.00022858 -0.000781 1.0514e+06 2024-05-09 07:37:58,381 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.128302 Performance: 57.927 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:38:09,183 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 89.909 -23957 9854.1 -33811 -33811 -0.00037145 -5.7146e-05 -0.00045717 1.0516e+06 2024-05-09 07:38:30,985 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.127474 Performance: 57.926 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:38:48,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 90.823 -23719 9954.3 -33674 -33674 -0.00036193 -0.00026668 -0.00040002 1.0519e+06 2024-05-09 07:39:01,837 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.127212 Performance: 57.926 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:39:09,082 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 91.006 -23780 9974.4 -33755 -33755 -0.00029525 -0.00036193 -0.00028573 1.0521e+06 2024-05-09 07:39:22,492 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.132402 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:39:37,398 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 90.756 -23816 9947 -33763 -33763 -0.00041907 -0.00038097 -0.00026668 1.0523e+06 2024-05-09 07:39:50,420 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.128193 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:40:08,646 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 89.292 -23862 9786.5 -33649 -33649 -0.00060956 -0.00048098 -0.00060956 1.0525e+06 2024-05-09 07:40:21,984 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.127179 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:40:33,562 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 88.254 -24119 9672.7 -33792 -33792 -0.00062861 -0.00051431 -0.00053336 1.0527e+06 2024-05-09 07:40:46,359 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.127887 Performance: 57.932 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:40:55,610 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 91.469 -23505 10025 -33530 -33530 -0.00011429 -0.00058099 -0.00040002 1.053e+06 2024-05-09 07:41:09,054 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.126909 Performance: 57.935 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:41:30,965 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 91.553 -23641 10034 -33675 -33675 -7.6195e-05 -0.00045717 -0.00011429 1.0532e+06 2024-05-09 07:42:03,374 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.128258 Performance: 57.925 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:42:41,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 91.129 -23683 9987.8 -33671 -33671 -0.00036193 -0.00047146 -0.0006667 1.0535e+06 2024-05-09 07:42:54,259 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.127713 Performance: 57.916 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:43:09,641 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 91.781 -23712 10059 -33771 -33771 -0.00038097 -0.00057146 -0.00083814 1.0537e+06 2024-05-09 07:43:22,911 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.127101 Performance: 57.916 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:43:29,320 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 89.743 -23721 9835.9 -33557 -33557 -0.00043812 0.00019049 -0.00025716 1.054e+06 2024-05-09 07:43:45,587 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.127897 Performance: 57.919 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:43:56,669 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 88.895 -23929 9743 -33672 -33672 -5.7146e-05 -0.00038097 -0.00043812 1.0542e+06 2024-05-09 07:44:10,022 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.128190 Performance: 57.921 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:44:18,096 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 90.507 -23948 9919.7 -33868 -33868 -0.00064766 0.00013334 -0.00043812 1.0544e+06 2024-05-09 07:44:31,247 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.127602 Performance: 57.925 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:44:39,048 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 89.666 -23770 9827.5 -33597 -33597 -0.00051431 -0.00050479 -0.00070004 1.0547e+06 2024-05-09 07:44:54,829 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.128312 Performance: 57.928 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:45:01,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 89.196 -24029 9776 -33805 -33805 -0.00076195 -0.00034288 -0.00041907 1.0549e+06 2024-05-09 07:45:14,256 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.127740 Performance: 57.932 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:45:23,980 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 89.951 -23904 9858.7 -33763 -33763 -0.00019049 -0.00052384 -0.000781 1.0552e+06 2024-05-09 07:45:37,393 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.252684 Performance: 57.935 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:45:56,902 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 90.143 -23879 9879.8 -33759 -33759 -0.00057146 -0.00030478 -0.00060956 1.0554e+06 2024-05-09 07:46:11,226 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.127432 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:46:18,174 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 90.26 -23897 9892.6 -33790 -33790 -7.6195e-05 -5.7146e-05 -0.00029049 1.0556e+06 2024-05-09 07:46:31,151 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.127962 Performance: 57.938 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:46:43,679 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 89.726 -23839 9834.1 -33673 -33673 -0.00036193 -0.00041907 -0.00032383 1.0558e+06 2024-05-09 07:46:58,817 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.128496 Performance: 57.939 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:47:19,025 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 90.754 -23896 9946.7 -33842 -33842 -0.00040002 -0.00036193 -0.00062861 1.056e+06 2024-05-09 07:47:36,396 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.126844 Performance: 57.935 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:47:42,560 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 90.547 -23919 9924.1 -33843 -33843 -0.00038097 -0.00030478 -0.00059051 1.0563e+06 2024-05-09 07:47:59,946 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.128350 Performance: 57.938 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:48:08,303 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 89.866 -24049 9849.4 -33899 -33899 -0.00044764 -0.00030478 -0.00045717 1.0565e+06 2024-05-09 07:48:21,588 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.128204 Performance: 57.942 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:48:31,897 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 91.484 -23795 10027 -33821 -33821 -0.00045717 -0.00058099 -0.00062861 1.0567e+06 2024-05-09 07:48:44,650 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.126603 Performance: 57.944 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:48:51,155 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 89.784 -24074 9840.5 -33914 -33914 -0.00068575 -0.00034288 -0.00085719 1.0569e+06 2024-05-09 07:49:04,009 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.127331 Performance: 57.949 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:49:17,765 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 88.757 -24110 9727.9 -33837 -33837 -0.00077147 -0.00036193 -0.00040955 1.0571e+06 2024-05-09 07:49:30,501 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.126867 Performance: 57.950 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:49:50,360 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 89.812 -23770 9843.5 -33614 -33614 -0.00045717 -0.00019049 -0.00057146 1.0574e+06 2024-05-09 07:50:04,009 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.127269 Performance: 57.949 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:50:20,837 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 89.472 -23726 9806.3 -33532 -33532 -0.00036193 -0.00034288 -0.00019049 1.0577e+06 2024-05-09 07:50:33,777 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.128335 Performance: 57.949 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:50:58,786 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 89.699 -23879 9831.1 -33710 -33710 -0.00050479 -0.00041907 -0.00034288 1.0579e+06 2024-05-09 07:51:11,688 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.129327 Performance: 57.945 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:51:35,544 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 88.07 -24246 9652.6 -33898 -33898 -0.00036193 -0.00043812 -0.00049527 1.0581e+06 2024-05-09 07:51:48,281 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.128278 Performance: 57.942 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:51:57,149 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 90.339 -23660 9901.2 -33561 -33561 -0.00045717 -0.00049527 -0.00062861 1.0584e+06 2024-05-09 07:52:10,362 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.129397 Performance: 57.946 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:52:17,671 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 88.446 -24159 9693.8 -33853 -33853 -0.00060956 -0.00053336 -0.00038097 1.0586e+06 2024-05-09 07:52:36,521 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.129866 Performance: 57.947 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:52:51,450 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 90.963 -23722 9969.7 -33692 -33692 -0.00043812 -0.00028573 -0.00050003 1.0589e+06 2024-05-09 07:53:04,347 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.155976 Performance: 57.948 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:53:11,073 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 90.618 -23759 9931.8 -33691 -33691 -0.00045717 0.00029525 -0.00049527 1.0591e+06 2024-05-09 07:53:24,291 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.126593 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:53:43,668 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 90.248 -24005 9891.3 -33897 -33897 -0.00052384 0.00013334 -0.00050955 1.0593e+06 2024-05-09 07:53:58,522 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.127140 Performance: 57.951 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 07:54:37,187 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 90.256 -23779 9892.1 -33672 -33672 -0.00017144 -0.00052384 -0.00030478 1.0596e+06 2024-05-09 07:54:50,010 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.126915 Performance: 57.941 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 07:55:50,758 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 90.483 -23745 9917 -33662 -33662 0.00030478 -0.00032383 -0.00043812 1.0598e+06 2024-05-09 07:56:05,831 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.160860 Performance: 57.922 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:56:16,733 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 88.043 -24160 9649.7 -33809 -33809 -0.00038097 -0.00024763 -0.00047622 1.0599e+06 2024-05-09 07:56:30,827 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.127060 Performance: 57.924 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:56:36,296 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 89.955 -23866 9859.1 -33725 -33725 -0.00030478 -0.00026668 -0.00053336 1.0602e+06 2024-05-09 07:56:49,355 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.128270 Performance: 57.928 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:57:03,754 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 89.156 -23798 9771.6 -33569 -33569 -0.0007429 -0.00024763 -0.00049527 1.0605e+06 2024-05-09 07:57:19,336 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.127573 Performance: 57.928 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:57:40,995 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 89.511 -23905 9810.5 -33715 -33715 -0.00049527 7.6195e-05 -0.00038097 1.0607e+06 2024-05-09 07:57:55,433 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.129060 Performance: 57.926 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:58:06,297 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 90.274 -23648 9894.1 -33542 -33542 -0.00010477 -0.00036193 -0.00080005 1.0609e+06 2024-05-09 07:58:19,398 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.128350 Performance: 57.928 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:58:33,246 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 89.943 -23861 9857.9 -33719 -33719 -0.00045717 7.6195e-05 -0.00079052 1.0611e+06 2024-05-09 07:58:46,553 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.127642 Performance: 57.929 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:59:23,928 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 89.692 -23805 9830.3 -33636 -33636 -0.00076195 -0.00034288 -0.0004286 1.0614e+06 2024-05-09 07:59:37,095 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.127968 Performance: 57.921 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 07:59:49,535 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 89.348 -24039 9792.6 -33832 -33832 -0.00032383 -0.00028573 -0.00041907 1.0616e+06 2024-05-09 08:00:02,695 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.126898 Performance: 57.922 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:00:11,583 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 90.19 -23708 9885 -33593 -33593 -0.00085719 -0.00041907 -0.00041907 1.0618e+06 2024-05-09 08:00:24,677 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.127015 Performance: 57.926 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:00:29,943 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 91.22 -23739 9997.8 -33737 -33737 -0.00041907 -0.00038097 -0.00012382 1.062e+06 2024-05-09 08:00:43,256 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.128136 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:00:49,378 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 90.478 -24004 9916.5 -33921 -33921 -0.00054289 -0.00060956 -0.00052384 1.0622e+06 2024-05-09 08:01:02,344 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.128749 Performance: 57.935 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:01:32,759 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 89.506 -23682 9809.9 -33492 -33492 -0.00055241 -0.00053336 -0.0007048 1.0625e+06 2024-05-09 08:01:45,522 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.126565 Performance: 57.929 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:02:13,680 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 89.312 -23686 9788.7 -33475 -33475 -0.00055241 -0.00049527 -0.00080957 1.0627e+06 2024-05-09 08:02:26,751 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.128589 Performance: 57.925 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:02:38,114 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 89.858 -23541 9848.5 -33389 -33389 -0.00046669 -0.00015239 -0.00038097 1.063e+06 2024-05-09 08:02:51,061 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.158061 Performance: 57.927 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:02:58,634 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 88.21 -23993 9668 -33661 -33661 -0.00022858 -0.00076195 -0.00030478 1.0632e+06 2024-05-09 08:03:11,344 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.127231 Performance: 57.931 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:03:23,768 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 90.662 -23782 9936.7 -33718 -33718 -0.00030478 -0.00027621 -0.00049527 1.0634e+06 2024-05-09 08:03:36,596 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.127478 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:03:57,151 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 90.208 -23633 9886.9 -33520 -33520 -0.00043812 -0.00046193 -0.00060956 1.0636e+06 2024-05-09 08:04:11,063 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.126917 Performance: 57.931 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:04:17,002 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 89.831 -23889 9845.5 -33734 -33734 -0.00045717 -0.00038097 -0.00059051 1.0638e+06 2024-05-09 08:04:51,212 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.128608 Performance: 57.927 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:04:58,420 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 89.47 -23826 9806 -33632 -33632 -0.00034288 -0.00026668 -0.00052384 1.0641e+06 2024-05-09 08:05:11,242 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.135552 Performance: 57.931 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:05:23,010 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 90.067 -23921 9871.4 -33792 -33792 -0.00045717 -0.00049527 -0.00076195 1.0643e+06 2024-05-09 08:05:36,139 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.127618 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:05:43,037 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 90.132 -23828 9878.6 -33707 -33707 -0.00051431 -0.00076195 -0.00064766 1.0645e+06 2024-05-09 08:05:56,270 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.127600 Performance: 57.937 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:06:19,123 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 90.141 -23847 9879.6 -33726 -33726 -0.00011429 -0.00043812 -0.00046669 1.0648e+06 2024-05-09 08:06:32,889 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.127076 Performance: 57.934 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:06:48,904 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 91.509 -23730 10029 -33759 -33759 -0.00059051 -0.00011429 -0.00034288 1.065e+06 2024-05-09 08:07:12,353 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.127699 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:07:20,263 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 89.948 -24052 9858.4 -33911 -33911 -0.00053336 -0.00049527 -0.00064766 1.0652e+06 2024-05-09 08:07:35,911 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.130927 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:08:03,867 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 90.73 -23811 9944.1 -33755 -33755 -0.00024287 -0.00057146 -0.00053336 1.0655e+06 2024-05-09 08:08:19,116 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.146002 Performance: 57.927 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:08:30,459 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 89.974 -23863 9861.3 -33724 -33724 -0.00041907 -0.00028573 -0.00038097 1.0657e+06 2024-05-09 08:08:44,050 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.129764 Performance: 57.929 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:08:58,878 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 90.421 -23947 9910.2 -33857 -33857 -3.8097e-05 -0.0006667 -0.00051431 1.0659e+06 2024-05-09 08:09:11,711 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.128518 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:09:30,158 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 90.064 -24112 9871.1 -33983 -33983 -0.00028573 -0.00060956 -0.00060956 1.0662e+06 2024-05-09 08:09:44,051 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.158512 Performance: 57.929 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:09:57,617 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 89.106 -24123 9766.2 -33889 -33889 -0.00049527 -0.00053336 -0.00018572 1.0664e+06 2024-05-09 08:10:10,450 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.126803 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:10:20,200 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 90.41 -23812 9909.1 -33721 -33721 -0.00057146 9.5243e-05 -0.00043812 1.0666e+06 2024-05-09 08:10:33,409 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.127661 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:10:39,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 90.309 -23704 9898 -33602 -33602 -0.00029525 -0.00014287 -0.00062861 1.0669e+06 2024-05-09 08:10:52,383 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.127526 Performance: 57.938 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:10:59,346 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 90.525 -23823 9921.7 -33744 -33744 -0.00068575 -0.00044288 -0.00072385 1.0671e+06 2024-05-09 08:11:14,527 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.127590 Performance: 57.941 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:11:22,456 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 89.378 -23943 9795.9 -33739 -33739 -0.00049527 -0.0004286 -2.8573e-05 1.0674e+06 2024-05-09 08:11:35,374 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.126868 Performance: 57.945 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:11:55,583 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 91.755 -23726 10056 -33783 -33783 -0.00045717 -0.00019049 -0.00094767 1.0676e+06 2024-05-09 08:12:09,158 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.180855 Performance: 57.943 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:13:03,306 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 90.499 -23837 9918.8 -33756 -33756 -0.00041907 -0.00064766 -0.00059051 1.0678e+06 2024-05-09 08:13:16,158 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.127418 Performance: 57.927 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:13:47,653 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 88.611 -23987 9711.9 -33699 -33699 -0.00040002 -0.00049527 -0.00045717 1.0681e+06 2024-05-09 08:14:00,717 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.126735 Performance: 57.921 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:14:14,801 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 89.921 -23941 9855.4 -33796 -33796 -0.00049527 -0.00049527 -0.00041907 1.0683e+06 2024-05-09 08:14:27,699 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.128611 Performance: 57.922 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:14:32,406 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 91.222 -23782 9998 -33780 -33780 -0.00038097 -0.00045717 -0.00064766 1.0685e+06 2024-05-09 08:14:48,794 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.127533 Performance: 57.926 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:14:56,152 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 89.771 -23664 9839 -33503 -33503 -0.00047622 -0.00043812 -0.00049527 1.0687e+06 2024-05-09 08:15:09,247 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.127211 Performance: 57.930 ns/day 0.414 hours/ns 3.352 steps/s 2024-05-09 08:15:16,415 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 89.999 -23892 9864 -33756 -33756 -0.00028573 -7.6195e-05 -0.00060956 1.0689e+06 2024-05-09 08:15:30,195 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.126233 Performance: 57.934 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:15:38,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 90.209 -23870 9887.1 -33757 -33757 7.6195e-05 -0.00060003 -0.00076195 1.0692e+06 2024-05-09 08:15:51,150 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.127133 Performance: 57.938 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:15:57,361 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 91.092 -23736 9983.9 -33719 -33719 -0.00038097 -0.0006667 -0.00052384 1.0693e+06 2024-05-09 08:16:10,439 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.127782 Performance: 57.942 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:16:24,059 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 89.399 -23921 9798.2 -33719 -33719 -0.00030478 -0.00041907 -0.00053336 1.0695e+06 2024-05-09 08:16:44,747 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.126893 Performance: 57.940 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:16:51,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 89.414 -24010 9799.8 -33810 -33810 -0.00043812 -0.0007429 -0.00068575 1.0697e+06 2024-05-09 08:17:06,084 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.172163 Performance: 57.944 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:17:16,472 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 89.407 -23946 9799.1 -33745 -33745 0.00020954 -0.00030478 -0.00064766 1.07e+06 2024-05-09 08:17:31,514 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.127718 Performance: 57.946 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:17:41,214 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 89.796 -24074 9841.7 -33915 -33915 -7.6195e-05 -0.00038097 -0.00060956 1.0701e+06 2024-05-09 08:17:56,679 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.132988 Performance: 57.948 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:18:05,108 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 90.353 -23844 9902.8 -33747 -33747 -0.00059051 -0.00040002 -0.00039526 1.0704e+06 2024-05-09 08:18:19,349 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.127673 Performance: 57.951 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:18:41,420 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 89.654 -23937 9826.2 -33763 -33763 -0.00034288 -0.00030478 -0.00067623 1.0706e+06 2024-05-09 08:18:54,806 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.126260 Performance: 57.948 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 08:19:09,233 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 89.132 -24091 9769 -33860 -33860 -0.00055241 -0.00028573 -0.00015239 1.0708e+06 2024-05-09 08:19:22,281 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.127861 Performance: 57.949 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:19:30,301 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 90.12 -23860 9877.2 -33737 -33737 -0.00022858 -0.00053336 -0.00026668 1.0711e+06 2024-05-09 08:19:43,571 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.130139 Performance: 57.953 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:19:54,979 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 89.316 -24011 9789.1 -33800 -33800 -0.00054289 -0.00011429 -0.00060956 1.0713e+06 2024-05-09 08:20:15,661 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.128021 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:20:24,217 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 90.145 -23730 9880 -33610 -33610 -0.0006667 -0.00045717 -0.00057146 1.0715e+06 2024-05-09 08:20:37,481 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.127263 Performance: 57.955 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:20:43,452 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 89.908 -23915 9854.1 -33769 -33769 -0.00043812 -0.00017144 -0.000781 1.0718e+06 2024-05-09 08:20:56,749 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.126797 Performance: 57.960 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:21:13,381 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 90.252 -23752 9891.8 -33644 -33644 -0.0004286 -0.00061908 -0.00053336 1.072e+06 2024-05-09 08:21:27,058 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.128307 Performance: 57.960 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:21:35,980 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 90.331 -23687 9900.3 -33588 -33588 -0.00064766 -0.00051431 -0.00075242 1.0723e+06 2024-05-09 08:21:49,211 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.126858 Performance: 57.963 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:21:54,974 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 89.565 -23880 9816.4 -33697 -33697 -0.00026668 -0.00068575 -0.00047622 1.0725e+06 2024-05-09 08:22:09,908 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.126461 Performance: 57.967 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:22:28,198 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 88.932 -24035 9747.1 -33782 -33782 -0.00047622 -7.6195e-05 -0.00064766 1.0727e+06 2024-05-09 08:22:40,982 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.126793 Performance: 57.966 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:22:55,247 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 89.07 -23937 9762.1 -33699 -33699 -0.00011429 2.8573e-05 -0.00060956 1.0729e+06 2024-05-09 08:23:08,727 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.127302 Performance: 57.967 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:23:23,600 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 89.75 -23873 9836.7 -33709 -33709 -0.00028573 -0.00038097 -0.00036193 1.0732e+06 2024-05-09 08:23:36,793 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.240503 Performance: 57.968 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:23:54,618 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 91.298 -23727 10006 -33733 -33733 -0.00034288 -0.00041907 -0.00062384 1.0734e+06 2024-05-09 08:24:08,024 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.127771 Performance: 57.967 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:24:17,176 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 89.492 -24079 9808.5 -33888 -33888 -0.00046669 -0.00040955 -0.00080005 1.0736e+06 2024-05-09 08:24:30,176 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.127322 Performance: 57.970 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:24:46,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 89.54 -24082 9813.7 -33896 -33896 -0.00041907 -0.00047622 -0.00043812 1.0738e+06 2024-05-09 08:25:03,404 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.126966 Performance: 57.969 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:25:20,893 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 88.83 -24030 9735.9 -33766 -33766 -0.00030478 -0.00062861 -0.00028573 1.0741e+06 2024-05-09 08:25:33,991 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.129112 Performance: 57.969 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:25:55,031 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 92.378 -23573 10125 -33698 -33698 -0.00029525 9.5243e-05 -0.00060003 1.0743e+06 2024-05-09 08:26:08,094 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.127194 Performance: 57.967 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:26:16,674 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 90.852 -23888 9957.4 -33845 -33845 -0.00034288 -0.00059051 -0.00041907 1.0745e+06 2024-05-09 08:26:30,511 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.128673 Performance: 57.970 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:26:39,533 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 88.744 -23975 9726.5 -33702 -33702 -0.00044764 -0.00049527 -0.00049527 1.0748e+06 2024-05-09 08:26:52,924 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.128078 Performance: 57.973 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:26:58,913 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 89.483 -23996 9807.4 -33803 -33803 -0.00041907 7.6195e-05 -0.00015239 1.075e+06 2024-05-09 08:27:12,362 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.128385 Performance: 57.977 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:27:20,260 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 89.213 -24027 9777.8 -33805 -33805 -0.00057146 -3.8097e-05 -0.00043812 1.0753e+06 2024-05-09 08:27:35,986 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.131358 Performance: 57.980 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:27:47,593 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 89.514 -23867 9810.9 -33678 -33678 -0.00030478 -0.00046669 -9.5243e-05 1.0755e+06 2024-05-09 08:28:09,339 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.144326 Performance: 57.978 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:28:50,459 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 90.468 -23733 9915.4 -33648 -33648 -0.00059051 -0.00015239 -0.00060956 1.0758e+06 2024-05-09 08:29:05,215 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.127866 Performance: 57.967 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:29:42,232 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 90.382 -23818 9906 -33724 -33724 -0.00036193 -0.00041907 -0.00068099 1.076e+06 2024-05-09 08:29:55,404 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.127564 Performance: 57.959 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:30:03,962 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 89.496 -23944 9808.9 -33753 -33753 -0.0007048 -0.00049527 -0.00040002 1.0762e+06 2024-05-09 08:30:23,154 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.127449 Performance: 57.960 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:30:28,513 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 89.783 -23797 9840.3 -33637 -33637 -0.00030478 -0.0003143 -0.00079052 1.0765e+06 2024-05-09 08:30:41,463 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.129441 Performance: 57.965 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:30:49,544 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 89.324 -23958 9790 -33748 -33748 -0.00045717 -0.00050479 -0.00041907 1.0767e+06 2024-05-09 08:31:03,047 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.126776 Performance: 57.968 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:31:11,837 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 89.798 -23701 9842 -33543 -33543 -0.00038097 -8.5719e-05 -0.00049527 1.077e+06 2024-05-09 08:31:25,627 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.234305 Performance: 57.971 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:31:38,418 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 90.764 -23609 9947.8 -33557 -33557 -0.00036193 -0.00053336 -0.00041907 1.0771e+06 2024-05-09 08:31:53,061 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.129533 Performance: 57.972 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:32:07,255 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 89.428 -24058 9801.4 -33859 -33859 -0.00023811 -0.00046669 -0.00083814 1.0773e+06 2024-05-09 08:32:23,209 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.127955 Performance: 57.972 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:33:04,909 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 89.143 -23935 9770.2 -33705 -33705 -0.00068575 -0.00029525 -0.00017144 1.0776e+06 2024-05-09 08:33:18,151 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.128335 Performance: 57.961 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:33:23,562 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 89.001 -24093 9754.6 -33847 -33847 -0.00068575 -7.6195e-05 -0.00043812 1.0778e+06 2024-05-09 08:33:38,264 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.128814 Performance: 57.965 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 08:33:47,975 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 90.165 -23854 9882.2 -33737 -33737 -0.00060956 -0.00049527 -0.00043812 1.078e+06 2024-05-09 08:34:01,151 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.127499 Performance: 57.968 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:34:16,096 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 90.38 -23683 9905.7 -33589 -33589 -0.00042383 -0.00029525 -0.00060956 1.0783e+06 2024-05-09 08:34:29,129 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.128330 Performance: 57.969 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:34:38,874 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 90.339 -23820 9901.2 -33721 -33721 -0.00030478 -0.00045717 -0.00054289 1.0785e+06 2024-05-09 08:34:51,995 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.128375 Performance: 57.972 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:35:01,405 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 90.875 -23897 9960 -33857 -33857 -0.00032383 -0.00021906 -0.00015239 1.0787e+06 2024-05-09 08:35:14,433 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.127630 Performance: 57.975 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:35:22,052 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 88.73 -24057 9725 -33782 -33782 -0.00015715 -0.00030478 -0.00068575 1.079e+06 2024-05-09 08:35:38,621 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.127200 Performance: 57.978 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:35:58,929 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 91.208 -23855 9996.5 -33852 -33852 -0.00036193 -0.00041431 -0.00017144 1.0792e+06 2024-05-09 08:36:11,858 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.129375 Performance: 57.976 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:36:17,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 91.059 -24014 9980.1 -33995 -33995 -0.00038097 -0.00030478 -0.00069528 1.0794e+06 2024-05-09 08:36:30,376 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.127179 Performance: 57.981 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:36:43,925 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 91.294 -23647 10006 -33653 -33653 -0.00053336 -0.00028573 -0.00040002 1.0796e+06 2024-05-09 08:36:56,940 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.128613 Performance: 57.982 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:37:23,882 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 90.744 -23801 9945.6 -33747 -33747 -0.00085719 -0.00053336 -0.0003524 1.0799e+06 2024-05-09 08:37:38,971 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.126966 Performance: 57.977 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:37:47,467 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 89.145 -24090 9770.4 -33860 -33860 -0.00022858 -0.00030478 -0.00062861 1.0801e+06 2024-05-09 08:38:04,043 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.128033 Performance: 57.979 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:38:19,577 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 90.583 -23770 9928.1 -33698 -33698 -0.00011429 -0.00059051 -0.00051431 1.0803e+06 2024-05-09 08:38:32,753 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.126829 Performance: 57.979 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:38:40,191 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 89.585 -24049 9818.6 -33867 -33867 -0.00030478 -0.00060956 -0.00099053 1.0805e+06 2024-05-09 08:38:54,412 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.128120 Performance: 57.983 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 08:39:05,067 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 89.421 -23994 9800.6 -33795 -33795 -0.00015715 -0.00032383 -0.00050479 1.0808e+06 2024-05-09 08:39:19,967 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.126435 Performance: 57.985 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:39:29,712 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 88.487 -24025 9698.2 -33723 -33723 -0.00030954 -0.00033335 -0.00038097 1.081e+06 2024-05-09 08:39:43,431 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.127071 Performance: 57.987 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:39:52,596 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 90.35 -24028 9902.5 -33931 -33931 -0.00045717 -0.00049527 -0.00016191 1.0812e+06 2024-05-09 08:40:05,693 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.128761 Performance: 57.991 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:40:27,042 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 90.945 -23811 9967.6 -33779 -33779 -0.00036193 -0.0004286 -0.00034288 1.0814e+06 2024-05-09 08:40:40,584 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.128242 Performance: 57.988 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:40:47,126 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 90.236 -23815 9890 -33705 -33705 -0.00043812 -0.00045717 -0.00030478 1.0817e+06 2024-05-09 08:41:01,437 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.127634 Performance: 57.992 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:41:10,672 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 89.078 -23937 9763.1 -33700 -33700 -0.00015239 -0.00045717 -0.00068575 1.0819e+06 2024-05-09 08:41:23,897 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.129030 Performance: 57.995 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:41:30,149 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 90.689 -23377 9939.7 -33316 -33316 -0.00034288 -0.00046669 -0.00060956 1.0821e+06 2024-05-09 08:41:43,438 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.185154 Performance: 58.000 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:41:49,408 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 90.872 -23556 9959.7 -33516 -33516 -0.00053336 -0.00038097 -0.00048574 1.0823e+06 2024-05-09 08:42:02,428 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.127854 Performance: 58.004 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:42:06,325 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 90.298 -23768 9896.8 -33665 -33665 -0.00034288 -0.00052384 -0.00040002 1.0825e+06 2024-05-09 08:42:23,517 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.128127 Performance: 58.008 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:42:29,823 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 90.226 -23896 9888.9 -33785 -33785 -0.00026668 -0.00041907 -0.00055241 1.0827e+06 2024-05-09 08:42:42,889 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.129207 Performance: 58.012 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:42:53,837 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 89.865 -23887 9849.3 -33736 -33736 -0.00026668 3.8097e-05 -0.00011429 1.083e+06 2024-05-09 08:43:06,827 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.127619 Performance: 58.015 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:43:17,302 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 89.14 -24093 9769.9 -33863 -33863 -0.00041907 -0.00053336 -0.00050479 1.0832e+06 2024-05-09 08:43:30,337 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.128551 Performance: 58.017 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:43:41,853 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 89.718 -23989 9833.2 -33822 -33822 -0.00030478 -0.00015239 -0.00076195 1.0834e+06 2024-05-09 08:43:55,423 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.127426 Performance: 58.019 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:44:02,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 89.076 -23932 9762.8 -33695 -33695 -0.00051431 0 -0.00072385 1.0837e+06 2024-05-09 08:44:15,050 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.126743 Performance: 58.023 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:44:20,553 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 90.113 -24015 9876.5 -33891 -33891 -0.0007048 -0.00047622 -0.0006667 1.0839e+06 2024-05-09 08:44:33,508 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.127029 Performance: 58.028 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:44:43,909 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 89.667 -23951 9827.6 -33779 -33779 -0.00045717 -0.00052384 -0.00064766 1.0841e+06 2024-05-09 08:44:56,927 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.128237 Performance: 58.031 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:45:27,884 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 89.512 -24018 9810.6 -33829 -33829 -0.00026668 -0.00047622 -0.00054289 1.0843e+06 2024-05-09 08:45:43,328 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.127378 Performance: 58.024 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:45:57,777 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 90.942 -23739 9967.3 -33706 -33706 -0.00033335 -0.00038097 -0.00040002 1.0845e+06 2024-05-09 08:46:13,135 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.189294 Performance: 58.024 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:46:24,922 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 89.961 -24048 9859.9 -33908 -33908 -0.00036193 -0.00014763 -0.00051431 1.0847e+06 2024-05-09 08:46:38,896 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.127443 Performance: 58.025 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:46:49,253 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 89.536 -24047 9813.3 -33860 -33860 -0.00047622 -0.00034288 -0.00015239 1.085e+06 2024-05-09 08:47:02,375 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.126966 Performance: 58.028 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:47:27,612 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 90.01 -23803 9865.2 -33669 -33669 -0.00040002 -0.00049527 -0.0006667 1.0852e+06 2024-05-09 08:47:44,923 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.126536 Performance: 58.023 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:47:59,411 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 89.3 -24141 9787.3 -33928 -33928 -0.00049527 -0.00041907 -0.00026668 1.0855e+06 2024-05-09 08:48:13,130 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.129245 Performance: 58.023 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:48:24,049 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 88.91 -24172 9744.7 -33917 -33917 -0.00044288 -0.00028573 -7.6195e-05 1.0857e+06 2024-05-09 08:48:38,652 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.128324 Performance: 58.025 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:48:50,229 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 90.103 -23936 9875.4 -33811 -33811 -0.00040002 -0.00024763 -0.00076195 1.0859e+06 2024-05-09 08:49:04,114 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.129122 Performance: 58.027 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:49:10,613 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 88.792 -24016 9731.7 -33747 -33747 -0.00014287 -0.00013334 -0.00020954 1.0862e+06 2024-05-09 08:49:25,786 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.156614 Performance: 58.030 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:49:31,817 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 89.257 -24180 9782.7 -33962 -33962 -0.00041907 -0.00026668 -0.00051908 1.0864e+06 2024-05-09 08:49:45,364 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.127099 Performance: 58.035 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:49:54,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 90.044 -23926 9868.9 -33795 -33795 -0.00013334 -0.00034288 -0.00053336 1.0867e+06 2024-05-09 08:50:10,852 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.128179 Performance: 58.036 ns/day 0.414 hours/ns 3.359 steps/s 2024-05-09 08:50:20,387 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 90.724 -23944 9943.5 -33887 -33887 -0.00034288 -0.00055241 -0.00049527 1.0869e+06 2024-05-09 08:50:33,581 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.126591 Performance: 58.039 ns/day 0.414 hours/ns 3.359 steps/s 2024-05-09 08:50:54,197 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 90.378 -23828 9905.5 -33734 -33734 -0.00051431 -0.00038097 -0.00019049 1.0871e+06 2024-05-09 08:51:08,561 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.129649 Performance: 58.037 ns/day 0.414 hours/ns 3.359 steps/s 2024-05-09 08:51:20,419 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 89.279 -24052 9785.1 -33837 -33837 -0.00037145 -0.00034288 -0.00053336 1.0873e+06 2024-05-09 08:51:33,374 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.127959 Performance: 58.039 ns/day 0.414 hours/ns 3.359 steps/s 2024-05-09 08:51:50,343 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 89.608 -23871 9821.1 -33692 -33692 -0.00045717 -0.0007429 -0.00062384 1.0876e+06 2024-05-09 08:52:05,879 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.249741 Performance: 58.038 ns/day 0.414 hours/ns 3.359 steps/s 2024-05-09 08:52:41,762 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 90.251 -23616 9891.7 -33507 -33507 -0.00046669 -0.00038097 -0.00083814 1.0878e+06 2024-05-09 08:52:56,755 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.128346 Performance: 58.029 ns/day 0.414 hours/ns 3.358 steps/s 2024-05-09 08:53:51,365 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 90.024 -23870 9866.8 -33737 -33737 -0.00049527 -0.0007048 -0.00083814 1.088e+06 2024-05-09 08:54:08,685 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.127150 Performance: 58.012 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:54:36,500 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 88.581 -24275 9708.6 -33984 -33984 -0.00059051 -0.00045717 -0.00060003 1.0882e+06 2024-05-09 08:54:49,433 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.126901 Performance: 58.007 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:55:12,590 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 90.457 -23637 9914.2 -33551 -33551 -0.00062861 -0.00021906 -0.00068575 1.0885e+06 2024-05-09 08:55:38,938 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.127255 Performance: 57.999 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 08:55:46,340 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 89.454 -23774 9804.3 -33578 -33578 -0.00041907 -0.00045717 -0.00080005 1.0887e+06 2024-05-09 08:55:59,080 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.128663 Performance: 58.003 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:56:09,955 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 89.671 -23893 9828.1 -33721 -33721 -0.00057146 -0.00045717 -0.00062861 1.089e+06 2024-05-09 08:56:25,051 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.128417 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:56:44,098 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 90.625 -23764 9932.6 -33697 -33697 -0.00037145 -0.00010001 -0.00011429 1.0892e+06 2024-05-09 08:56:57,653 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.127615 Performance: 58.003 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:57:03,706 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 90.853 -23607 9957.6 -33565 -33565 -0.00028573 -0.00045717 -0.00019049 1.0895e+06 2024-05-09 08:57:17,258 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.130014 Performance: 58.008 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:57:39,518 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 90.203 -23584 9886.4 -33471 -33471 -0.0003524 -0.00053336 -0.00068575 1.0897e+06 2024-05-09 08:57:55,417 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.129059 Performance: 58.004 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:58:13,067 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 91.334 -23815 10010 -33825 -33825 -0.00045717 -0.00052384 -0.00047622 1.0899e+06 2024-05-09 08:58:28,879 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.127051 Performance: 58.003 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:58:41,028 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 90.054 -23974 9870 -33844 -33844 -0.00026668 -0.00053336 -0.00047622 1.0901e+06 2024-05-09 08:58:57,484 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.129104 Performance: 58.003 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:59:09,836 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 89.181 -23941 9774.3 -33715 -33715 -0.00030478 -0.00041907 -0.00045717 1.0903e+06 2024-05-09 08:59:26,326 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.128736 Performance: 58.004 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:59:37,923 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 89.991 -23838 9863.1 -33701 -33701 -0.00049527 -0.00029525 -0.00068575 1.0906e+06 2024-05-09 08:59:50,911 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.127223 Performance: 58.006 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 08:59:59,668 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 89.674 -23879 9828.4 -33707 -33707 -0.00053336 -0.00047622 -0.00051431 1.0908e+06 2024-05-09 09:00:13,395 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.146036 Performance: 58.009 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:00:23,725 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 91.696 -23582 10050 -33632 -33632 3.8097e-05 -0.00047622 -0.00052384 1.091e+06 2024-05-09 09:00:36,726 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.127427 Performance: 58.011 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:00:44,239 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 90.468 -24104 9915.4 -34019 -34019 -0.00033335 -0.00026668 -0.00067623 1.0912e+06 2024-05-09 09:00:57,709 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.126813 Performance: 58.015 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:01:27,602 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 89.589 -23707 9819 -33526 -33526 -7.6195e-05 -0.00051431 -0.00038097 1.0915e+06 2024-05-09 09:01:40,531 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.128027 Performance: 58.010 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:01:50,262 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 90.376 -23840 9905.3 -33746 -33746 -0.00026668 -0.00023811 -0.00047622 1.0918e+06 2024-05-09 09:02:03,091 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.129424 Performance: 58.013 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:02:29,640 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 89.843 -24018 9846.9 -33865 -33865 -0.00043812 -0.00015239 -0.00015239 1.092e+06 2024-05-09 09:02:42,492 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.128302 Performance: 58.009 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:03:15,741 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 90.211 -23708 9887.3 -33596 -33596 -0.00034288 -0.00023811 -0.00042383 1.0923e+06 2024-05-09 09:03:28,956 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.128351 Performance: 58.002 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:03:40,506 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 89.627 -23854 9823.2 -33677 -33677 -0.00055241 -0.00057146 -0.00015239 1.0925e+06 2024-05-09 09:03:53,655 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.126751 Performance: 58.004 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:04:06,309 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 89.604 -24070 9820.7 -33891 -33891 -0.00046669 -0.00055241 -0.00059051 1.0927e+06 2024-05-09 09:04:19,549 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.127526 Performance: 58.005 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:04:28,927 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 89.951 -23920 9858.7 -33778 -33778 -0.00030478 -0.00061908 -0.00045717 1.093e+06 2024-05-09 09:04:41,686 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.129984 Performance: 58.009 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:04:58,431 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 90.584 -23699 9928.1 -33628 -33628 -0.00030478 -0.00053336 -0.00036193 1.0932e+06 2024-05-09 09:05:23,976 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.127820 Performance: 58.003 ns/day 0.414 hours/ns 3.357 steps/s 2024-05-09 09:06:12,507 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 88.785 -23890 9730.9 -33620 -33620 -0.00030478 -0.00021906 -0.00017144 1.0935e+06 2024-05-09 09:06:28,808 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.126953 Performance: 57.989 ns/day 0.414 hours/ns 3.356 steps/s 2024-05-09 09:07:17,425 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 91.077 -23607 9982.1 -33589 -33589 -0.00032383 -0.00030478 -0.0003905 1.0937e+06 2024-05-09 09:07:30,694 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.127049 Performance: 57.976 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 09:07:38,703 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 89.677 -23944 9828.7 -33772 -33772 -0.00076195 -0.00041907 -0.00049527 1.0939e+06 2024-05-09 09:07:52,823 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.126744 Performance: 57.979 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 09:08:01,295 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 92.092 -23812 10093 -33906 -33906 -0.00030478 -0.00059051 -0.00043812 1.0942e+06 2024-05-09 09:08:14,276 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.127555 Performance: 57.982 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 09:08:38,058 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 89.324 -23800 9790.1 -33590 -33590 -0.00040002 -0.00028573 -0.00020001 1.0944e+06 2024-05-09 09:08:51,877 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.160287 Performance: 57.979 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 09:09:09,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 88.777 -23828 9730.1 -33559 -33559 -0.00049527 -0.0003905 -0.00083814 1.0947e+06 2024-05-09 09:09:25,996 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.233647 Performance: 57.977 ns/day 0.414 hours/ns 3.355 steps/s 2024-05-09 09:10:33,792 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 90.324 -23728 9899.7 -33628 -33628 -0.00028573 -0.00051431 -0.00049527 1.0949e+06 2024-05-09 09:10:46,677 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.127155 Performance: 57.956 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:11:25,933 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 89.682 -24044 9829.3 -33873 -33873 -0.00051431 -0.00045717 -0.00072385 1.0951e+06 2024-05-09 09:11:46,364 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.130132 Performance: 57.944 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:11:58,505 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 88.925 -23831 9746.2 -33577 -33577 -0.00053336 -0.00045717 -0.00049527 1.0953e+06 2024-05-09 09:12:11,365 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.128244 Performance: 57.946 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:12:19,205 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 90.549 -23734 9924.2 -33658 -33658 -0.00041907 -0.00024763 -0.00055241 1.0956e+06 2024-05-09 09:12:32,565 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.127465 Performance: 57.949 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:12:43,496 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 90.712 -23612 9942.1 -33554 -33554 -0.00057146 -0.00021906 -0.00060956 1.0958e+06 2024-05-09 09:12:57,063 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.127131 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:13:12,075 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 88.941 -23893 9748.1 -33641 -33641 -0.00028573 -0.00055241 -0.00038097 1.096e+06 2024-05-09 09:13:24,965 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.127931 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:13:33,089 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 88.303 -23984 9678.1 -33663 -33663 -0.00037145 -0.00045717 -0.00026668 1.0963e+06 2024-05-09 09:13:49,822 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.128105 Performance: 57.954 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:13:57,853 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 91.151 -23617 9990.3 -33607 -33607 -0.00041907 0.00022382 -0.00076195 1.0965e+06 2024-05-09 09:14:16,598 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.200633 Performance: 57.956 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:14:30,373 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 90.012 -23825 9865.4 -33690 -33690 -0.00022858 -0.00036193 -0.00053336 1.0967e+06 2024-05-09 09:14:43,288 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.128051 Performance: 57.957 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:14:53,494 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 89.578 -23965 9817.8 -33783 -33783 -0.00047622 -0.00053336 -0.00030478 1.0969e+06 2024-05-09 09:15:06,679 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.129385 Performance: 57.960 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:15:19,303 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 89.553 -24180 9815.2 -33995 -33995 -0.00083814 -0.00057146 -0.00059051 1.0972e+06 2024-05-09 09:15:32,804 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.128720 Performance: 57.961 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:15:46,631 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 90.929 -23839 9966 -33805 -33805 -0.00057146 -7.6195e-05 -0.000781 1.0974e+06 2024-05-09 09:16:00,451 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.128007 Performance: 57.962 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:16:37,778 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 90.881 -23846 9960.7 -33807 -33807 -0.00041907 -0.00061908 -0.00032383 1.0977e+06 2024-05-09 09:16:52,530 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.127901 Performance: 57.953 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:17:01,972 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 89.678 -24143 9828.8 -33972 -33972 -0.00045717 -0.00047622 -0.00077147 1.0979e+06 2024-05-09 09:17:17,849 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.128024 Performance: 57.955 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:17:37,143 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 89.529 -23888 9812.5 -33700 -33700 -0.00041907 -0.000781 -0.00085719 1.0982e+06 2024-05-09 09:17:50,189 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.127367 Performance: 57.954 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:18:10,108 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 90.509 -23902 9919.9 -33822 -33822 -0.00044764 -0.00036193 -0.00091434 1.0984e+06 2024-05-09 09:18:23,165 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.128066 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:19:00,092 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 89.725 -23913 9834 -33747 -33747 -0.00056194 -0.00019049 -0.00060956 1.0987e+06 2024-05-09 09:19:14,646 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.126974 Performance: 57.943 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:19:32,238 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 89.074 -23914 9762.6 -33677 -33677 -0.00045717 -0.00020954 -0.0007429 1.0989e+06 2024-05-09 09:19:45,698 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.128375 Performance: 57.943 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:19:53,119 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 89.888 -23776 9851.8 -33627 -33627 -0.00019049 -0.00032383 -0.00080005 1.0992e+06 2024-05-09 09:20:07,138 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.190255 Performance: 57.946 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:20:13,619 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 89.521 -24010 9811.6 -33821 -33821 -0.00043812 -0.00051431 -0.00051431 1.0994e+06 2024-05-09 09:20:28,150 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.126830 Performance: 57.950 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:20:40,660 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 91.165 -23708 9991.8 -33700 -33700 -0.00035716 -0.0003905 -0.0007048 1.0997e+06 2024-05-09 09:20:53,876 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.129903 Performance: 57.952 ns/day 0.414 hours/ns 3.354 steps/s 2024-05-09 09:21:20,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 89.73 -23909 9834.5 -33743 -33743 -0.00045717 -0.00026668 -0.00064766 1.0999e+06 2024-05-09 09:21:33,239 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.127585 Performance: 57.948 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:22:01,305 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 89.257 -23751 9782.7 -33534 -33534 -0.00030478 -0.00050479 -0.00011429 1.1001e+06 2024-05-09 09:22:24,480 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.128037 Performance: 57.939 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:22:54,413 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 90.574 -23936 9927 -33863 -33863 -0.00045717 -0.00041907 -0.00038097 1.1003e+06 2024-05-09 09:23:07,383 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.127026 Performance: 57.934 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:23:26,889 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 89.619 -24229 9822.3 -34051 -34051 -0.00053336 -0.00027621 -0.00011429 1.1005e+06 2024-05-09 09:23:39,760 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.127697 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:23:55,737 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 89.617 -24151 9822.1 -33973 -33973 -0.00051431 -0.00059051 -0.00053813 1.1008e+06 2024-05-09 09:24:08,676 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.126671 Performance: 57.933 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:24:13,949 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 90.137 -23927 9879.1 -33806 -33806 -0.00027621 -0.00022858 -0.00053336 1.101e+06 2024-05-09 09:24:33,564 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.126884 Performance: 57.935 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:24:41,856 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 88.904 -23952 9744 -33696 -33696 -0.00057146 -0.00041907 -0.00079052 1.1013e+06 2024-05-09 09:24:58,180 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.128109 Performance: 57.937 ns/day 0.414 hours/ns 3.353 steps/s 2024-05-09 09:26:11,800 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 89.56 -23898 9815.9 -33714 -33714 -0.00045717 -0.00060956 -0.00019049 1.1015e+06 2024-05-09 09:26:33,153 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.127000 Performance: 57.910 ns/day 0.414 hours/ns 3.351 steps/s 2024-05-09 09:27:51,279 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 89.333 -23658 9791 -33449 -33449 -0.00049527 -0.00022858 -0.00055241 1.1018e+06 2024-05-09 09:28:12,121 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.156397 Performance: 57.882 ns/day 0.415 hours/ns 3.350 steps/s 2024-05-09 09:30:08,790 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 90.117 -23696 9876.9 -33573 -33573 -0.00041907 -0.00022858 -0.00034288 1.102e+06 2024-05-09 09:30:23,179 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.128742 Performance: 57.840 ns/day 0.415 hours/ns 3.347 steps/s 2024-05-09 09:32:00,364 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 89.493 -23795 9808.5 -33603 -33603 -0.00040002 -0.00028097 -4.7622e-05 1.1022e+06 2024-05-09 09:32:21,731 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.128307 Performance: 57.804 ns/day 0.415 hours/ns 3.345 steps/s 2024-05-09 09:33:17,605 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 89.977 -23790 9861.6 -33652 -33652 -0.00075242 -0.00030478 -0.00053336 1.1024e+06 2024-05-09 09:33:32,588 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.130216 Performance: 57.787 ns/day 0.415 hours/ns 3.344 steps/s 2024-05-09 09:35:19,791 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 88.875 -23876 9740.8 -33617 -33617 -0.00050479 7.6195e-05 -0.00076195 1.1026e+06 2024-05-09 09:35:40,126 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.128825 Performance: 57.747 ns/day 0.416 hours/ns 3.342 steps/s 2024-05-09 09:37:53,930 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 89.31 -23812 9788.4 -33600 -33600 -0.00026668 -0.00019049 -0.00030478 1.1029e+06 2024-05-09 09:38:26,566 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.128822 Performance: 57.692 ns/day 0.416 hours/ns 3.339 steps/s 2024-05-09 09:41:02,186 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 89.947 -24079 9858.3 -33937 -33937 -0.00034288 -0.00028573 -0.00041907 1.1031e+06 2024-05-09 09:41:22,550 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.129352 Performance: 57.632 ns/day 0.416 hours/ns 3.335 steps/s 2024-05-09 09:43:05,376 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 89.616 -23766 9822 -33588 -33588 -0.00036193 -0.00026668 -0.00057146 1.1034e+06 2024-05-09 09:43:31,388 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.127616 Performance: 57.592 ns/day 0.417 hours/ns 3.333 steps/s 2024-05-09 09:44:21,516 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 90.039 -23770 9868.4 -33638 -33638 -0.00045717 6.667e-05 -0.00067147 1.1036e+06 2024-05-09 09:44:45,672 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.129224 Performance: 57.574 ns/day 0.417 hours/ns 3.332 steps/s 2024-05-09 09:45:44,639 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 90.051 -23872 9869.7 -33742 -33742 -0.00055241 -0.00051431 -0.00021906 1.1038e+06 2024-05-09 09:45:57,568 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.127057 Performance: 57.557 ns/day 0.417 hours/ns 3.331 steps/s 2024-05-09 09:46:47,810 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 90.37 -23778 9904.6 -33683 -33683 -0.0007048 -0.00071433 -0.00041907 1.1041e+06 2024-05-09 09:47:58,825 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.129824 Performance: 57.520 ns/day 0.417 hours/ns 3.329 steps/s 2024-05-09 09:50:00,613 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 90.76 -23703 9947.4 -33651 -33651 -0.0007429 -0.00037145 -0.00075242 1.1043e+06 2024-05-09 09:50:48,947 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.127663 Performance: 57.464 ns/day 0.418 hours/ns 3.325 steps/s 2024-05-09 09:52:40,157 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 90.309 -23807 9898 -33705 -33705 -0.00030478 -0.00015239 -0.00050479 1.1045e+06 2024-05-09 09:53:00,330 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.134005 Performance: 57.423 ns/day 0.418 hours/ns 3.323 steps/s 2024-05-09 09:54:43,803 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 90.31 -23800 9898.1 -33698 -33698 -0.00062861 -0.00060956 -0.00057146 1.1048e+06 2024-05-09 09:54:56,738 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.127346 Performance: 57.388 ns/day 0.418 hours/ns 3.321 steps/s 2024-05-09 09:56:07,339 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 90.556 -23887 9925.1 -33812 -33812 -0.00043812 -0.00043812 -0.00043812 1.105e+06 2024-05-09 09:56:47,385 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.126601 Performance: 57.356 ns/day 0.418 hours/ns 3.319 steps/s 2024-05-09 09:58:40,575 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 90.24 -23783 9890.4 -33674 -33674 -0.00036193 -3.8097e-05 -0.00011429 1.1053e+06 2024-05-09 09:58:54,443 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.128486 Performance: 57.317 ns/day 0.419 hours/ns 3.317 steps/s 2024-05-09 10:00:34,441 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 91.706 -23772 10051 -33823 -33823 0.00026668 -0.00051431 -0.00014287 1.1055e+06 2024-05-09 10:01:05,902 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.136583 Performance: 57.276 ns/day 0.419 hours/ns 3.315 steps/s 2024-05-09 10:03:05,623 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 91.255 -23683 10002 -33684 -33684 -0.00026668 -0.00038097 -0.00026668 1.1058e+06 2024-05-09 10:03:19,371 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.129436 Performance: 57.235 ns/day 0.419 hours/ns 3.312 steps/s 2024-05-09 10:05:28,616 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 89.457 -24129 9804.6 -33933 -33933 -0.00034288 -5.7146e-05 -0.00045955 1.1059e+06 2024-05-09 10:05:46,983 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.126952 Performance: 57.188 ns/day 0.420 hours/ns 3.310 steps/s 2024-05-09 10:08:10,631 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 89.867 -23959 9849.6 -33808 -33808 -0.00055241 -0.00051431 -0.00057146 1.1062e+06 2024-05-09 10:08:24,193 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.129586 Performance: 57.138 ns/day 0.420 hours/ns 3.307 steps/s 2024-05-09 10:09:04,189 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 89.418 -23880 9800.4 -33680 -33680 -0.00034288 -0.00045717 -0.00045717 1.1065e+06 2024-05-09 10:10:03,046 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.127625 Performance: 57.110 ns/day 0.420 hours/ns 3.305 steps/s 2024-05-09 10:11:09,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 89.336 -24048 9791.4 -33839 -33839 -0.00057146 -0.00023335 -0.00034288 1.1067e+06 2024-05-09 10:11:37,177 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.128965 Performance: 57.085 ns/day 0.420 hours/ns 3.304 steps/s 2024-05-09 10:12:30,254 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 90.011 -23916 9865.3 -33782 -33782 -0.00084767 -0.00030478 -0.00045717 1.1069e+06 2024-05-09 10:12:47,410 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.127984 Performance: 57.069 ns/day 0.421 hours/ns 3.303 steps/s 2024-05-09 10:15:02,009 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 89.796 -24001 9841.7 -33842 -33842 -0.00030478 -0.00019049 -0.00041907 1.1072e+06 2024-05-09 10:15:15,846 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.158190 Performance: 57.022 ns/day 0.421 hours/ns 3.300 steps/s 2024-05-09 10:16:46,287 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 90.433 -23962 9911.6 -33873 -33873 -0.00080005 -0.00045717 -0.00051431 1.1074e+06 2024-05-09 10:16:59,486 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.128565 Performance: 56.993 ns/day 0.421 hours/ns 3.298 steps/s 2024-05-09 10:18:13,729 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 90.6 -23968 9929.9 -33898 -33898 -0.00064766 -0.00032383 -0.00030478 1.1076e+06 2024-05-09 10:18:37,584 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.127925 Performance: 56.966 ns/day 0.421 hours/ns 3.297 steps/s 2024-05-09 10:19:19,752 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 90.398 -23788 9907.7 -33696 -33696 -0.00040002 -0.0004286 -0.00028573 1.1079e+06 2024-05-09 10:20:11,244 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.127722 Performance: 56.941 ns/day 0.421 hours/ns 3.295 steps/s 2024-05-09 10:21:11,548 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 89.634 -24062 9824 -33886 -33886 -0.00035716 -0.00034288 -0.00064766 1.1081e+06 2024-05-09 10:21:37,062 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.127425 Performance: 56.919 ns/day 0.422 hours/ns 3.294 steps/s 2024-05-09 10:22:32,918 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 90.042 -23908 9868.8 -33777 -33777 -0.00055241 -0.00020954 -0.00053336 1.1084e+06 2024-05-09 10:22:47,775 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.128872 Performance: 56.904 ns/day 0.422 hours/ns 3.293 steps/s 2024-05-09 10:24:53,394 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 90.469 -23879 9915.5 -33794 -33794 -0.00030478 -0.00019049 -0.00083814 1.1086e+06 2024-05-09 10:25:15,978 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.126935 Performance: 56.857 ns/day 0.422 hours/ns 3.290 steps/s 2024-05-09 10:26:21,732 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 89.678 -23815 9828.8 -33644 -33644 -0.00053336 -0.00016191 -0.00051431 1.1089e+06 2024-05-09 10:26:34,836 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.128945 Performance: 56.838 ns/day 0.422 hours/ns 3.289 steps/s 2024-05-09 10:28:47,637 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 90.311 -23768 9898.2 -33666 -33666 -0.00057146 -0.00076195 -0.00036193 1.1091e+06 2024-05-09 10:29:04,106 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.127767 Performance: 56.791 ns/day 0.423 hours/ns 3.287 steps/s 2024-05-09 10:30:44,332 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 89.53 -24142 9812.6 -33955 -33955 -0.00046193 -0.00053336 -0.00026668 1.1093e+06 2024-05-09 10:31:04,723 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.127882 Performance: 56.756 ns/day 0.423 hours/ns 3.284 steps/s 2024-05-09 10:32:35,582 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 89.333 -24089 9791 -33880 -33880 -0.0003143 -0.00027621 -0.0007048 1.1095e+06 2024-05-09 10:33:22,371 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.127853 Performance: 56.714 ns/day 0.423 hours/ns 3.282 steps/s 2024-05-09 10:34:48,702 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 89.366 -23978 9794.6 -33772 -33772 -0.00062861 -0.00015239 -0.00059051 1.1098e+06 2024-05-09 10:35:02,213 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.126673 Performance: 56.687 ns/day 0.423 hours/ns 3.280 steps/s 2024-05-09 10:36:45,164 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 90.598 -23962 9929.7 -33891 -33891 -0.00020001 -0.0005286 -0.00064766 1.11e+06 2024-05-09 10:37:46,470 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.127142 Performance: 56.635 ns/day 0.424 hours/ns 3.277 steps/s 2024-05-09 10:39:38,060 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 91.191 -23822 9994.6 -33816 -33816 -0.00041907 -0.00030478 -0.00080005 1.1102e+06 2024-05-09 10:39:57,709 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.127252 Performance: 56.595 ns/day 0.424 hours/ns 3.275 steps/s 2024-05-09 10:41:16,794 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 89.755 -24154 9837.2 -33991 -33991 -0.00083814 -0.00040002 -0.00030478 1.1105e+06 2024-05-09 10:41:31,402 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.126707 Performance: 56.571 ns/day 0.424 hours/ns 3.274 steps/s 2024-05-09 10:44:41,676 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 89.693 -23902 9830.5 -33732 -33732 -0.00057146 -0.00040002 -0.00080005 1.1107e+06 2024-05-09 10:44:56,811 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.127742 Performance: 56.503 ns/day 0.425 hours/ns 3.270 steps/s 2024-05-09 10:46:48,414 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 91.295 -23999 10006 -34005 -34005 -0.00029525 -0.00057146 -0.00047622 1.1109e+06 2024-05-09 10:47:01,271 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.128189 Performance: 56.467 ns/day 0.425 hours/ns 3.268 steps/s 2024-05-09 10:48:32,220 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 89.913 -24177 9854.6 -34032 -34032 -0.00032383 -0.00026668 -0.00047622 1.1112e+06 2024-05-09 10:49:58,971 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.128075 Performance: 56.410 ns/day 0.425 hours/ns 3.264 steps/s 2024-05-09 10:51:32,141 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 89.462 -24024 9805.2 -33829 -33829 -0.00058099 -0.00029525 -3.8097e-05 1.1114e+06 2024-05-09 10:51:46,456 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.128434 Performance: 56.380 ns/day 0.426 hours/ns 3.263 steps/s 2024-05-09 10:53:18,918 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 88.472 -24172 9696.6 -33869 -33869 -0.00057146 -0.00051431 -0.00087624 1.1117e+06 2024-05-09 10:53:34,736 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.127006 Performance: 56.350 ns/day 0.426 hours/ns 3.261 steps/s 2024-05-09 10:55:12,263 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 89.88 -23920 9850.9 -33771 -33771 -0.0006667 -0.00045717 -0.00087624 1.1119e+06 2024-05-09 10:55:28,025 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.127065 Performance: 56.318 ns/day 0.426 hours/ns 3.259 steps/s 2024-05-09 10:56:47,796 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 87.831 -24165 9626.4 -33792 -33792 -0.00032383 -0.00045717 -0.0006667 1.1122e+06 2024-05-09 10:57:00,682 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.127109 Performance: 56.294 ns/day 0.426 hours/ns 3.258 steps/s 2024-05-09 10:58:49,127 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 88.883 -24063 9741.6 -33805 -33805 -0.00053336 -7.6195e-05 -0.00051431 1.1124e+06 2024-05-09 10:59:05,087 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.126923 Performance: 56.258 ns/day 0.427 hours/ns 3.256 steps/s 2024-05-09 11:01:31,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 90.042 -23991 9868.7 -33860 -33860 -0.00045717 -0.00043812 -0.0006667 1.1126e+06 2024-05-09 11:01:56,376 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.127161 Performance: 56.204 ns/day 0.427 hours/ns 3.253 steps/s 2024-05-09 11:02:26,747 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 90.913 -23871 9964.2 -33835 -33835 -0.00047622 -0.00029525 -0.00057146 1.1128e+06 2024-05-09 11:03:10,894 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.129724 Performance: 56.188 ns/day 0.427 hours/ns 3.252 steps/s 2024-05-09 11:05:01,287 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 91.311 -23763 10008 -33771 -33771 -0.0004905 -0.00034288 -0.00041907 1.1131e+06 2024-05-09 11:05:14,284 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.129205 Performance: 56.152 ns/day 0.427 hours/ns 3.250 steps/s 2024-05-09 11:06:41,152 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 90.738 -23920 9945 -33865 -33865 -0.00015239 -0.00010477 -0.00034288 1.1133e+06 2024-05-09 11:07:01,120 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.157868 Performance: 56.123 ns/day 0.428 hours/ns 3.248 steps/s 2024-05-09 11:09:31,306 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 89.469 -24044 9805.9 -33850 -33850 -0.0007429 -0.00049527 -0.00043812 1.1136e+06 2024-05-09 11:10:00,484 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.235481 Performance: 56.067 ns/day 0.428 hours/ns 3.245 steps/s 2024-05-09 11:11:28,422 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 90.701 -23749 9940.9 -33690 -33690 -0.00040002 -0.00040002 -0.00057146 1.1139e+06 2024-05-09 11:11:54,856 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.127191 Performance: 56.035 ns/day 0.428 hours/ns 3.243 steps/s 2024-05-09 11:12:45,551 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 89.081 -24072 9763.4 -33835 -33835 -0.0007048 -0.00026668 -0.00073337 1.114e+06 2024-05-09 11:13:47,085 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.127377 Performance: 56.004 ns/day 0.429 hours/ns 3.241 steps/s 2024-05-09 11:15:49,048 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 89.703 -23857 9831.5 -33689 -33689 -0.00038097 -0.00022858 -0.00083814 1.1143e+06 2024-05-09 11:16:11,365 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.127225 Performance: 55.961 ns/day 0.429 hours/ns 3.238 steps/s 2024-05-09 11:17:40,601 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 90.452 -23790 9913.7 -33704 -33704 -0.000781 -0.00032383 -0.00080005 1.1145e+06 2024-05-09 11:17:57,295 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.127390 Performance: 55.932 ns/day 0.429 hours/ns 3.237 steps/s 2024-05-09 11:20:22,825 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 90.769 -23965 9948.4 -33914 -33914 -0.00030478 -0.00049527 -0.00068575 1.1147e+06 2024-05-09 11:20:45,125 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.134431 Performance: 55.880 ns/day 0.429 hours/ns 3.234 steps/s 2024-05-09 11:21:40,950 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 89.088 -23945 9764.2 -33709 -33709 -0.00049527 -0.00050479 -0.00065718 1.115e+06 2024-05-09 11:21:58,306 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.135872 Performance: 55.865 ns/day 0.430 hours/ns 3.233 steps/s 2024-05-09 11:23:10,690 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 90.657 -23831 9936.1 -33767 -33767 -0.00022858 -7.6195e-05 -0.00097148 1.1152e+06 2024-05-09 11:23:23,743 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.130120 Performance: 55.844 ns/day 0.430 hours/ns 3.232 steps/s 2024-05-09 11:24:34,418 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 90.769 -23842 9948.4 -33790 -33790 -0.00040002 -0.00043812 -0.0007048 1.1155e+06 2024-05-09 11:25:29,546 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.128414 Performance: 55.808 ns/day 0.430 hours/ns 3.230 steps/s 2024-05-09 11:27:03,716 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 90.255 -23960 9892 -33852 -33852 -0.00045717 -0.00060956 -0.00040002 1.1156e+06 2024-05-09 11:27:22,973 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.128212 Performance: 55.777 ns/day 0.430 hours/ns 3.228 steps/s 2024-05-09 11:29:22,807 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 89.94 -23817 9857.5 -33674 -33674 -0.00045717 -3.8097e-05 -0.00050479 1.1159e+06 2024-05-09 11:29:58,606 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.127866 Performance: 55.730 ns/day 0.431 hours/ns 3.225 steps/s 2024-05-09 11:31:01,594 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 89.778 -23744 9839.8 -33584 -33584 -0.00053336 -0.00030478 -0.00019049 1.1161e+06 2024-05-09 11:31:52,591 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.128486 Performance: 55.699 ns/day 0.431 hours/ns 3.223 steps/s 2024-05-09 11:32:25,297 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 90.846 -23793 9956.8 -33750 -33750 -0.00060956 -0.00040002 -0.00052384 1.1163e+06 2024-05-09 11:32:57,300 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.129566 Performance: 55.686 ns/day 0.431 hours/ns 3.223 steps/s 2024-05-09 11:34:21,854 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 90.146 -23949 9880.1 -33829 -33829 -0.00060956 -0.00055241 -0.00059051 1.1165e+06 2024-05-09 11:34:35,080 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.129039 Performance: 55.661 ns/day 0.431 hours/ns 3.221 steps/s 2024-05-09 11:36:42,076 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 90.573 -24007 9926.9 -33934 -33934 -0.00041907 -0.00041907 -0.00045717 1.1168e+06 2024-05-09 11:37:00,402 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.128335 Performance: 55.619 ns/day 0.432 hours/ns 3.219 steps/s 2024-05-09 11:38:02,774 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 89.422 -23852 9800.8 -33653 -33653 -0.00060956 -0.00072385 -0.00051431 1.117e+06 2024-05-09 11:38:32,625 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.127438 Performance: 55.596 ns/day 0.432 hours/ns 3.217 steps/s 2024-05-09 11:39:45,417 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 89.491 -23890 9808.4 -33698 -33698 -0.00036193 -0.0003143 -0.00057146 1.1173e+06 2024-05-09 11:39:59,541 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.128420 Performance: 55.575 ns/day 0.432 hours/ns 3.216 steps/s 2024-05-09 11:42:16,752 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 89.878 -24001 9850.7 -33852 -33852 0.00028573 -0.00030478 -0.00032383 1.1175e+06 2024-05-09 11:42:32,086 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.128509 Performance: 55.530 ns/day 0.432 hours/ns 3.214 steps/s 2024-05-09 11:43:38,678 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 90.391 -23828 9907 -33735 -33735 -0.00034288 -0.00023811 -0.00030478 1.1177e+06 2024-05-09 11:44:23,998 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.227958 Performance: 55.500 ns/day 0.432 hours/ns 3.212 steps/s 2024-05-09 11:45:43,021 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 89.5 -23930 9809.3 -33739 -33739 -0.00034288 -0.00041907 -0.00049527 1.118e+06 2024-05-09 11:46:10,561 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.126587 Performance: 55.472 ns/day 0.433 hours/ns 3.210 steps/s 2024-05-09 11:46:53,032 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 90.678 -23740 9938.4 -33679 -33679 -0.00043812 -0.00057146 -0.00013334 1.1182e+06 2024-05-09 11:47:37,386 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.152086 Performance: 55.451 ns/day 0.433 hours/ns 3.209 steps/s 2024-05-09 11:49:12,690 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 89.858 -23663 9848.6 -33511 -33511 -0.00045717 -0.00055241 -0.00041907 1.1185e+06 2024-05-09 11:49:26,212 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.149569 Performance: 55.422 ns/day 0.433 hours/ns 3.207 steps/s 2024-05-09 11:49:51,109 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 90.429 -23886 9911.1 -33797 -33797 -0.00029525 -0.00043812 -0.00049527 1.1186e+06 2024-05-09 11:50:32,613 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.126807 Performance: 55.409 ns/day 0.433 hours/ns 3.207 steps/s 2024-05-09 11:51:54,681 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 89.301 -23918 9787.5 -33706 -33706 -0.00047622 -0.00041907 -0.00049527 1.1189e+06 2024-05-09 11:52:08,155 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.127088 Performance: 55.385 ns/day 0.433 hours/ns 3.205 steps/s 2024-05-09 11:53:38,590 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 88.967 -23801 9750.9 -33552 -33552 -0.00041907 -0.00045717 -0.00055241 1.1191e+06 2024-05-09 11:54:16,913 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.128445 Performance: 55.349 ns/day 0.434 hours/ns 3.203 steps/s 2024-05-09 11:56:27,188 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 90.951 -23912 9968.4 -33880 -33880 -0.00056194 -0.00022858 -0.00049527 1.1193e+06 2024-05-09 11:57:16,364 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.129536 Performance: 55.295 ns/day 0.434 hours/ns 3.200 steps/s 2024-05-09 11:58:33,485 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 88.78 -24009 9730.4 -33739 -33739 -0.00041907 -0.0004286 -0.00085719 1.1195e+06 2024-05-09 11:59:00,824 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.130494 Performance: 55.268 ns/day 0.434 hours/ns 3.198 steps/s 2024-05-09 12:00:03,221 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 89.02 -23946 9756.7 -33702 -33702 -0.0003524 -0.00055241 -0.00060956 1.1198e+06 2024-05-09 12:00:22,350 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.128225 Performance: 55.249 ns/day 0.434 hours/ns 3.197 steps/s 2024-05-09 12:01:07,427 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 88.549 -24082 9705 -33787 -33787 -0.00076195 -0.00022858 -0.00017144 1.12e+06 2024-05-09 12:01:23,066 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.127901 Performance: 55.238 ns/day 0.434 hours/ns 3.197 steps/s 2024-05-09 12:02:17,779 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 91.365 -23744 10014 -33757 -33757 -0.00026668 -0.00053336 -0.00062861 1.1202e+06 2024-05-09 12:02:32,167 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.130100 Performance: 55.224 ns/day 0.435 hours/ns 3.196 steps/s 2024-05-09 12:03:59,330 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 90.252 -23740 9891.7 -33632 -33632 -0.00029525 -0.00058099 -0.00020954 1.1204e+06 2024-05-09 12:04:18,189 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.126787 Performance: 55.197 ns/day 0.435 hours/ns 3.194 steps/s 2024-05-09 12:05:25,575 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 87.845 -24089 9627.9 -33717 -33717 -0.00047622 -0.00045717 -0.00053336 1.1207e+06 2024-05-09 12:05:38,691 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.127156 Performance: 55.179 ns/day 0.435 hours/ns 3.193 steps/s 2024-05-09 12:07:02,748 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 91.31 -23714 10008 -33722 -33722 -0.00026668 -0.00081909 -0.00075242 1.1209e+06 2024-05-09 12:07:16,024 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.127845 Performance: 55.155 ns/day 0.435 hours/ns 3.192 steps/s 2024-05-09 12:08:24,753 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 89.882 -23917 9851.1 -33768 -33768 -0.00026668 -0.00026668 -0.00055241 1.1212e+06 2024-05-09 12:08:56,667 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.127645 Performance: 55.129 ns/day 0.435 hours/ns 3.190 steps/s 2024-05-09 12:09:37,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 88.589 -24103 9709.5 -33812 -33812 -0.00047622 -0.00041907 -0.00073337 1.1214e+06 2024-05-09 12:10:17,841 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.128328 Performance: 55.111 ns/day 0.435 hours/ns 3.189 steps/s 2024-05-09 12:10:52,021 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 90.438 -23785 9912.1 -33697 -33697 -0.00053336 -0.0003143 -0.00049527 1.1217e+06 2024-05-09 12:11:38,812 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.127166 Performance: 55.093 ns/day 0.436 hours/ns 3.188 steps/s 2024-05-09 12:12:56,492 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 89.364 -23937 9794.4 -33731 -33731 -0.00053336 -0.00053336 -0.00051431 1.1219e+06 2024-05-09 12:13:11,232 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.128159 Performance: 55.071 ns/day 0.436 hours/ns 3.187 steps/s 2024-05-09 12:14:50,464 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 90.893 -23765 9962 -33727 -33727 -0.00049527 -0.00053336 -0.00060956 1.1221e+06 2024-05-09 12:15:04,760 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.127871 Performance: 55.041 ns/day 0.436 hours/ns 3.185 steps/s 2024-05-09 12:15:53,352 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 90.089 -23970 9873.9 -33844 -33844 -0.0003905 -0.00034288 -0.0005286 1.1224e+06 2024-05-09 12:16:06,797 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.223884 Performance: 55.030 ns/day 0.436 hours/ns 3.185 steps/s 2024-05-09 12:17:02,529 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 90.63 -23815 9933.2 -33748 -33748 -0.00030478 -0.00052384 -0.0006667 1.1226e+06 2024-05-09 12:17:21,236 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.146887 Performance: 55.014 ns/day 0.436 hours/ns 3.184 steps/s 2024-05-09 12:18:09,779 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 89.254 -23942 9782.4 -33724 -33724 -0.00049527 -0.00058099 -0.00060956 1.1228e+06 2024-05-09 12:18:31,341 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.127524 Performance: 55.000 ns/day 0.436 hours/ns 3.183 steps/s 2024-05-09 12:19:13,748 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 88.83 -24071 9735.9 -33807 -33807 -0.0007048 -0.00038097 -0.00041907 1.123e+06 2024-05-09 12:19:26,562 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.127257 Performance: 54.991 ns/day 0.436 hours/ns 3.182 steps/s 2024-05-09 12:19:43,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 89.858 -23840 9848.6 -33689 -33689 -9.5243e-05 -0.00026668 -0.00060003 1.1233e+06 2024-05-09 12:20:18,277 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.127318 Performance: 54.984 ns/day 0.436 hours/ns 3.182 steps/s 2024-05-09 12:21:15,689 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 91.592 -23680 10039 -33719 -33719 -0.00019049 -0.00060956 -0.00045717 1.1236e+06 2024-05-09 12:21:32,779 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.127228 Performance: 54.968 ns/day 0.437 hours/ns 3.181 steps/s 2024-05-09 12:23:22,525 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 89.21 -24075 9777.5 -33853 -33853 -0.00044764 -0.00055241 -0.00051431 1.1238e+06 2024-05-09 12:23:37,772 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.126612 Performance: 54.934 ns/day 0.437 hours/ns 3.179 steps/s 2024-05-09 12:24:26,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 90.854 -23828 9957.7 -33786 -33786 -0.00069528 -0.00045717 -0.00047622 1.124e+06 2024-05-09 12:24:51,536 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.130624 Performance: 54.919 ns/day 0.437 hours/ns 3.178 steps/s 2024-05-09 12:26:50,483 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 89.578 -24011 9817.9 -33829 -33829 -0.00047622 -0.00012382 -0.00057146 1.1242e+06 2024-05-09 12:27:31,284 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.127586 Performance: 54.873 ns/day 0.437 hours/ns 3.175 steps/s 2024-05-09 12:28:58,244 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 90.417 -24021 9909.8 -33931 -33931 -0.00048574 -0.00049527 -0.00043812 1.1245e+06 2024-05-09 12:29:16,929 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.203199 Performance: 54.846 ns/day 0.438 hours/ns 3.174 steps/s 2024-05-09 12:30:22,993 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 90.444 -24156 9912.8 -34069 -34069 -0.00062861 -0.00036193 -0.00045717 1.1247e+06 2024-05-09 12:30:39,337 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.128316 Performance: 54.827 ns/day 0.438 hours/ns 3.173 steps/s 2024-05-09 12:32:19,759 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 90.083 -24096 9873.2 -33969 -33969 -0.00018572 -0.00020001 -0.00044526 1.1249e+06 2024-05-09 12:32:35,364 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.127114 Performance: 54.797 ns/day 0.438 hours/ns 3.171 steps/s 2024-05-09 12:33:44,715 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 89.799 -23897 9842 -33739 -33739 -0.00022858 -0.00043812 -0.00080957 1.1252e+06 2024-05-09 12:34:00,678 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.127263 Performance: 54.778 ns/day 0.438 hours/ns 3.170 steps/s 2024-05-09 12:35:16,173 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 91.11 -23947 9985.8 -33933 -33933 -0.00043812 -0.00050003 -0.00068575 1.1254e+06 2024-05-09 12:35:30,248 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.126617 Performance: 54.757 ns/day 0.438 hours/ns 3.169 steps/s 2024-05-09 12:36:05,463 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 89.135 -24029 9769.3 -33799 -33799 -0.00031907 -0.00040002 -0.00060956 1.1256e+06 2024-05-09 12:36:35,715 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.133888 Performance: 54.745 ns/day 0.438 hours/ns 3.168 steps/s 2024-05-09 12:37:40,337 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 89.703 -24074 9831.5 -33906 -33906 -0.00053336 -0.00049527 -0.00036193 1.1258e+06 2024-05-09 12:37:54,675 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.165498 Performance: 54.728 ns/day 0.439 hours/ns 3.167 steps/s 2024-05-09 12:38:49,223 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 90.589 -23643 9928.7 -33571 -33571 -0.00053336 -0.00036193 -0.00068575 1.1261e+06 2024-05-09 12:39:02,151 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.126668 Performance: 54.715 ns/day 0.439 hours/ns 3.166 steps/s 2024-05-09 12:39:43,789 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 89.627 -23894 9823.3 -33717 -33717 -0.00040002 -0.00036193 -0.00037145 1.1263e+06 2024-05-09 12:39:56,656 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.128492 Performance: 54.706 ns/day 0.439 hours/ns 3.166 steps/s 2024-05-09 12:40:45,982 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 89.791 -23957 9841.2 -33798 -33798 -0.00045717 -0.00026668 -0.00040955 1.1265e+06 2024-05-09 12:41:00,521 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.127743 Performance: 54.695 ns/day 0.439 hours/ns 3.165 steps/s 2024-05-09 12:41:29,360 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 89.617 -23888 9822.2 -33710 -33710 -0.00083814 -0.00028573 -0.00049527 1.1268e+06 2024-05-09 12:42:00,856 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.127097 Performance: 54.685 ns/day 0.439 hours/ns 3.165 steps/s 2024-05-09 12:43:05,926 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 89.713 -24024 9832.7 -33857 -33857 -0.00040002 -0.00049527 -0.00038097 1.127e+06 2024-05-09 12:43:20,445 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.133416 Performance: 54.667 ns/day 0.439 hours/ns 3.164 steps/s 2024-05-09 12:45:02,372 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 90.078 -23919 9872.7 -33791 -33791 -0.00049527 -0.00034288 -0.00034288 1.1272e+06 2024-05-09 12:45:18,925 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.128097 Performance: 54.636 ns/day 0.439 hours/ns 3.162 steps/s 2024-05-09 12:46:38,429 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 90.629 -24011 9933 -33944 -33944 -0.00053336 -0.00053336 -0.00047622 1.1274e+06 2024-05-09 12:46:51,916 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.127756 Performance: 54.614 ns/day 0.439 hours/ns 3.161 steps/s 2024-05-09 12:48:29,056 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 89.005 -23954 9755 -33709 -33709 -0.00055241 -0.00026668 -0.00037145 1.1277e+06 2024-05-09 12:48:44,491 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.128811 Performance: 54.586 ns/day 0.440 hours/ns 3.159 steps/s 2024-05-09 12:49:44,656 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 90.776 -23544 9949.1 -33493 -33493 -0.00053336 -9.5243e-05 -0.00015239 1.1279e+06 2024-05-09 12:50:02,995 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.128911 Performance: 54.569 ns/day 0.440 hours/ns 3.158 steps/s 2024-05-09 12:51:04,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 90.499 -23916 9918.8 -33834 -33834 -0.00019049 -0.00052384 -0.00034288 1.1281e+06 2024-05-09 12:51:18,223 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.129006 Performance: 54.553 ns/day 0.440 hours/ns 3.157 steps/s 2024-05-09 12:52:29,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 90.677 -23895 9938.3 -33834 -33834 -0.00036193 -0.00040002 -0.00043812 1.1283e+06 2024-05-09 12:52:43,893 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.127982 Performance: 54.534 ns/day 0.440 hours/ns 3.156 steps/s 2024-05-09 12:54:05,129 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 90.153 -23804 9880.9 -33685 -33685 -0.00055241 -0.00038097 -0.00065718 1.1286e+06 2024-05-09 12:54:29,078 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.127206 Performance: 54.508 ns/day 0.440 hours/ns 3.154 steps/s 2024-05-09 12:55:23,877 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 90.866 -23676 9959 -33635 -33635 -0.00041907 -0.00040002 -0.00058099 1.1288e+06 2024-05-09 12:55:56,366 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.127149 Performance: 54.488 ns/day 0.440 hours/ns 3.153 steps/s 2024-05-09 12:57:14,637 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 89.631 -24054 9823.6 -33878 -33878 -0.00068575 -0.00045717 -0.00072385 1.129e+06 2024-05-09 12:57:29,563 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.129003 Performance: 54.466 ns/day 0.441 hours/ns 3.152 steps/s 2024-05-09 12:58:40,714 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 90.282 -23944 9895.1 -33839 -33839 -0.00064766 0.00011429 -0.00059051 1.1293e+06 2024-05-09 12:58:56,657 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.127727 Performance: 54.447 ns/day 0.441 hours/ns 3.151 steps/s 2024-05-09 13:00:27,752 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 89.398 -24041 9798.1 -33839 -33839 -0.00051431 -0.00030478 -0.00053336 1.1295e+06 2024-05-09 13:00:47,601 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.127184 Performance: 54.419 ns/day 0.441 hours/ns 3.149 steps/s 2024-05-09 13:02:26,978 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 90.072 -24077 9872 -33949 -33949 -0.00053336 -0.00051431 -0.00062861 1.1297e+06 2024-05-09 13:02:59,683 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.127377 Performance: 54.383 ns/day 0.441 hours/ns 3.147 steps/s 2024-05-09 13:05:04,893 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 89.276 -24022 9784.8 -33806 -33806 -9.5243e-05 -0.00064766 -0.00040002 1.13e+06 2024-05-09 13:05:19,203 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.126817 Performance: 54.345 ns/day 0.442 hours/ns 3.145 steps/s 2024-05-09 13:06:47,043 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 91.186 -23718 9994.1 -33712 -33712 -0.00053336 -0.00062861 -0.00058099 1.1302e+06 2024-05-09 13:07:01,539 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.128779 Performance: 54.320 ns/day 0.442 hours/ns 3.144 steps/s 2024-05-09 13:08:18,164 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 89.958 -24069 9859.5 -33928 -33928 -0.00047622 -0.00057146 -0.00031907 1.1304e+06 2024-05-09 13:08:35,908 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.131432 Performance: 54.298 ns/day 0.442 hours/ns 3.142 steps/s 2024-05-09 13:09:56,831 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 90.415 -24122 9909.6 -34032 -34032 -0.00023811 -0.00045717 -0.00060956 1.1307e+06 2024-05-09 13:10:12,038 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.128054 Performance: 54.276 ns/day 0.442 hours/ns 3.141 steps/s 2024-05-09 13:11:54,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 89.091 -23932 9764.5 -33696 -33696 -0.00059051 -0.00050003 -0.00025716 1.1309e+06 2024-05-09 13:12:07,688 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.126829 Performance: 54.246 ns/day 0.442 hours/ns 3.139 steps/s 2024-05-09 13:14:15,780 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 88.07 -24061 9652.6 -33714 -33714 -0.00057146 -0.00036193 -0.0006667 1.1311e+06 2024-05-09 13:14:30,531 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.129429 Performance: 54.207 ns/day 0.443 hours/ns 3.137 steps/s 2024-05-09 13:15:21,446 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 90.825 -23785 9954.5 -33740 -33740 -0.00024763 -0.00029525 -0.00015239 1.1314e+06 2024-05-09 13:15:34,557 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.128510 Performance: 54.196 ns/day 0.443 hours/ns 3.136 steps/s 2024-05-09 13:16:44,458 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 90.283 -23812 9895.1 -33707 -33707 -0.00053336 -0.00057146 -0.00064766 1.1316e+06 2024-05-09 13:17:00,274 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.139784 Performance: 54.177 ns/day 0.443 hours/ns 3.135 steps/s 2024-05-09 13:18:19,248 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 90.005 -23906 9864.6 -33770 -33770 -0.00047622 -0.00030478 -0.00040002 1.1318e+06 2024-05-09 13:18:39,439 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.127148 Performance: 54.154 ns/day 0.443 hours/ns 3.134 steps/s 2024-05-09 13:19:32,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 90.405 -23806 9908.5 -33714 -33714 -0.00037145 -0.00036193 -0.00034288 1.1321e+06 2024-05-09 13:20:25,909 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.131490 Performance: 54.128 ns/day 0.443 hours/ns 3.132 steps/s 2024-05-09 13:22:02,589 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 90.833 -23856 9955.4 -33812 -33812 -0.00028573 -0.00045717 -0.00059051 1.1323e+06 2024-05-09 13:22:15,591 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.127721 Performance: 54.101 ns/day 0.444 hours/ns 3.131 steps/s 2024-05-09 13:23:40,395 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 90.882 -23783 9960.8 -33743 -33743 -0.00013334 -0.00038097 -0.00048574 1.1326e+06 2024-05-09 13:23:57,300 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.128965 Performance: 54.076 ns/day 0.444 hours/ns 3.129 steps/s 2024-05-09 13:25:32,082 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 91.231 -23742 9999.1 -33741 -33741 -0.00038097 -0.00022858 -0.00049527 1.1328e+06 2024-05-09 13:25:50,046 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.126858 Performance: 54.048 ns/day 0.444 hours/ns 3.128 steps/s 2024-05-09 13:27:31,841 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 89.155 -23981 9771.5 -33752 -33752 -0.00053336 -0.00055241 -0.00046669 1.133e+06 2024-05-09 13:27:50,512 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.127095 Performance: 54.017 ns/day 0.444 hours/ns 3.126 steps/s 2024-05-09 13:29:32,182 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 92.594 -23599 10148 -33748 -33748 -0.00059051 -0.00032383 -0.00089529 1.1333e+06 2024-05-09 13:29:55,416 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.127989 Performance: 53.985 ns/day 0.445 hours/ns 3.124 steps/s 2024-05-09 13:30:57,453 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 89.739 -23926 9835.5 -33762 -33762 -4.7622e-05 -0.0004286 -0.00030478 1.1335e+06 2024-05-09 13:32:07,257 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.128866 Performance: 53.950 ns/day 0.445 hours/ns 3.122 steps/s 2024-05-09 13:34:28,443 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 90.205 -23832 9886.6 -33719 -33719 -0.00055241 -0.00046669 -0.00062861 1.1337e+06 2024-05-09 13:34:44,549 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.127356 Performance: 53.907 ns/day 0.445 hours/ns 3.120 steps/s 2024-05-09 13:36:50,547 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 90.59 -23973 9928.7 -33902 -33902 -0.00030478 -0.00049527 -0.00037145 1.1339e+06 2024-05-09 13:37:04,447 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.127483 Performance: 53.870 ns/day 0.446 hours/ns 3.117 steps/s 2024-05-09 13:38:35,496 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 90.027 -23775 9867.1 -33642 -33642 -5.7146e-05 -0.00014287 -0.00030478 1.1342e+06 2024-05-09 13:38:52,894 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.126902 Performance: 53.844 ns/day 0.446 hours/ns 3.116 steps/s 2024-05-09 13:40:41,791 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 89.128 -24007 9768.5 -33775 -33775 -0.00030478 -0.00043812 9.5243e-05 1.1344e+06 2024-05-09 13:41:01,113 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.126504 Performance: 53.810 ns/day 0.446 hours/ns 3.114 steps/s 2024-05-09 13:42:40,010 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 90.696 -24047 9940.4 -33988 -33988 -0.00068575 -0.00030478 -0.00046669 1.1346e+06 2024-05-09 13:42:54,940 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.209842 Performance: 53.782 ns/day 0.446 hours/ns 3.112 steps/s 2024-05-09 13:44:06,922 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 88.672 -24108 9718.6 -33826 -33826 -0.00040955 -0.00024763 -0.00049527 1.1349e+06 2024-05-09 13:45:15,470 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.146983 Performance: 53.745 ns/day 0.447 hours/ns 3.110 steps/s 2024-05-09 13:46:48,205 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 88.89 -24214 9742.5 -33956 -33956 -0.00030478 -0.00041907 -0.00072385 1.1351e+06 2024-05-09 13:47:21,736 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.127361 Performance: 53.713 ns/day 0.447 hours/ns 3.108 steps/s 2024-05-09 13:49:26,076 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 89.357 -24088 9793.7 -33881 -33881 -0.00050955 -0.00063337 -0.0006667 1.1353e+06 2024-05-09 13:49:44,402 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.126709 Performance: 53.675 ns/day 0.447 hours/ns 3.106 steps/s 2024-05-09 13:51:49,390 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 91.314 -23809 10008 -33817 -33817 -0.00057146 -0.00060956 -0.00049527 1.1355e+06 2024-05-09 13:52:03,019 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.127597 Performance: 53.638 ns/day 0.447 hours/ns 3.104 steps/s 2024-05-09 13:53:32,324 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 90.001 -23944 9864.2 -33809 -33809 -0.00020954 -0.00045717 -0.00080005 1.1358e+06 2024-05-09 13:53:46,341 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.126949 Performance: 53.614 ns/day 0.448 hours/ns 3.103 steps/s 2024-05-09 13:55:33,562 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 90.192 -23914 9885.2 -33799 -33799 -0.00053336 -0.00064766 -0.00076195 1.1361e+06 2024-05-09 13:55:46,637 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.128997 Performance: 53.584 ns/day 0.448 hours/ns 3.101 steps/s 2024-05-09 13:58:20,658 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 91.66 -23658 10046 -33704 -33704 -0.00043812 -0.00034288 -0.00040002 1.1363e+06 2024-05-09 13:58:33,704 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.127174 Performance: 53.538 ns/day 0.448 hours/ns 3.098 steps/s 2024-05-09 14:00:15,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 89.488 -23748 9808 -33556 -33556 -0.00059051 -0.00045717 -0.0006667 1.1366e+06 2024-05-09 14:00:29,126 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.127003 Performance: 53.510 ns/day 0.449 hours/ns 3.097 steps/s 2024-05-09 14:01:36,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 90.338 -23846 9901.2 -33747 -33747 -0.00046669 -0.00011429 -0.00040002 1.1367e+06 2024-05-09 14:02:00,037 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.161812 Performance: 53.490 ns/day 0.449 hours/ns 3.095 steps/s 2024-05-09 14:03:41,704 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 90.572 -23850 9926.8 -33776 -33776 -0.00067623 -0.00011429 -0.00072385 1.137e+06 2024-05-09 14:03:56,264 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.129077 Performance: 53.461 ns/day 0.449 hours/ns 3.094 steps/s 2024-05-09 14:05:30,049 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 91.055 -23774 9979.7 -33754 -33754 -0.00063813 -0.00051431 -0.00038097 1.1372e+06 2024-05-09 14:05:43,597 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.129045 Performance: 53.436 ns/day 0.449 hours/ns 3.092 steps/s 2024-05-09 14:07:43,973 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 89.774 -23924 9839.3 -33763 -33763 -0.00030478 -0.00036193 -0.00026668 1.1375e+06 2024-05-09 14:07:56,891 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.126297 Performance: 53.402 ns/day 0.449 hours/ns 3.090 steps/s 2024-05-09 14:09:10,439 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 90.03 -23910 9867.4 -33778 -33778 -0.00030002 -0.00064766 -0.00013334 1.1377e+06 2024-05-09 14:09:23,871 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.223033 Performance: 53.383 ns/day 0.450 hours/ns 3.089 steps/s 2024-05-09 14:10:48,278 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 89.614 -23907 9821.8 -33729 -33729 -0.00034288 -0.00045717 -0.00049527 1.1379e+06 2024-05-09 14:11:07,732 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.129462 Performance: 53.359 ns/day 0.450 hours/ns 3.088 steps/s 2024-05-09 14:13:38,346 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 88.383 -24214 9686.9 -33901 -33901 -0.00038097 -0.00053336 -0.00049527 1.1381e+06 2024-05-09 14:13:54,982 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.130380 Performance: 53.314 ns/day 0.450 hours/ns 3.085 steps/s 2024-05-09 14:15:58,574 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 89.598 -23880 9820.1 -33700 -33700 -0.00045717 -0.00056194 -0.00026668 1.1384e+06 2024-05-09 14:16:17,112 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.127976 Performance: 53.277 ns/day 0.450 hours/ns 3.083 steps/s 2024-05-09 14:17:23,647 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 91.023 -23716 9976.2 -33692 -33692 -0.00035716 -0.00038097 -0.00066194 1.1386e+06 2024-05-09 14:17:39,750 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.128152 Performance: 53.260 ns/day 0.451 hours/ns 3.082 steps/s 2024-05-09 14:19:16,798 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 90.519 -23901 9921 -33822 -33822 -0.00056194 -0.00051431 -0.00055241 1.1388e+06 2024-05-09 14:19:30,019 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.127186 Performance: 53.234 ns/day 0.451 hours/ns 3.081 steps/s 2024-05-09 14:21:08,976 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 91.618 -23638 10041 -33679 -33679 -0.00043812 0.00029049 -0.00063813 1.1391e+06 2024-05-09 14:21:23,140 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.127635 Performance: 53.207 ns/day 0.451 hours/ns 3.079 steps/s 2024-05-09 14:22:06,802 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 91.237 -23860 9999.6 -33860 -33860 -0.00015239 -0.00025716 -0.00065718 1.1393e+06 2024-05-09 14:22:44,914 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.184968 Performance: 53.190 ns/day 0.451 hours/ns 3.078 steps/s 2024-05-09 14:23:50,847 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 89.22 -23785 9778.6 -33564 -33564 -0.00059051 -0.00047622 -0.00055241 1.1396e+06 2024-05-09 14:24:10,818 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.128812 Performance: 53.172 ns/day 0.451 hours/ns 3.077 steps/s 2024-05-09 14:25:11,208 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 89.513 -23979 9810.7 -33790 -33790 -0.00026668 -0.0006667 -0.00050479 1.1397e+06 2024-05-09 14:25:24,518 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.128847 Performance: 53.159 ns/day 0.451 hours/ns 3.076 steps/s 2024-05-09 14:26:07,746 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 89.75 -23808 9836.7 -33645 -33645 -0.00076195 -0.00058099 -0.00053336 1.14e+06 2024-05-09 14:26:24,974 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.130217 Performance: 53.149 ns/day 0.452 hours/ns 3.076 steps/s 2024-05-09 14:27:17,601 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 89.369 -23856 9795 -33651 -33651 -0.00028573 -0.00047622 -0.00040002 1.1402e+06 2024-05-09 14:27:32,249 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.128836 Performance: 53.138 ns/day 0.452 hours/ns 3.075 steps/s 2024-05-09 14:28:09,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 90.681 -23658 9938.8 -33597 -33597 -0.00067623 -0.00041907 -0.00022858 1.1404e+06 2024-05-09 14:28:27,438 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.152755 Performance: 53.130 ns/day 0.452 hours/ns 3.075 steps/s 2024-05-09 14:29:25,820 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 88.755 -23793 9727.7 -33521 -33521 -0.0006667 -0.00041907 -0.00057146 1.1407e+06 2024-05-09 14:29:43,933 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.126763 Performance: 53.115 ns/day 0.452 hours/ns 3.074 steps/s 2024-05-09 14:30:26,649 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 90.711 -23676 9942.1 -33618 -33618 -0.00047622 -0.00028573 -0.00053336 1.1409e+06 2024-05-09 14:31:17,850 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.128386 Performance: 53.095 ns/day 0.452 hours/ns 3.073 steps/s 2024-05-09 14:32:38,261 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 89.888 -23895 9851.8 -33747 -33747 -0.00057146 -0.00040002 -0.0003524 1.1411e+06 2024-05-09 14:32:53,512 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.128640 Performance: 53.074 ns/day 0.452 hours/ns 3.071 steps/s 2024-05-09 14:34:41,027 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 90.752 -23689 9946.5 -33636 -33636 -0.00068575 -0.00022858 -0.00038097 1.1413e+06 2024-05-09 14:35:02,527 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.128017 Performance: 53.042 ns/day 0.452 hours/ns 3.070 steps/s 2024-05-09 14:35:50,856 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 90.806 -23614 9952.5 -33566 -33566 -0.00024763 -0.0003143 -0.00053336 1.1415e+06 2024-05-09 14:36:03,830 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.128369 Performance: 53.032 ns/day 0.453 hours/ns 3.069 steps/s 2024-05-09 14:36:52,073 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 91.149 -23508 9990 -33498 -33498 -0.00043812 -0.00051431 -0.0006667 1.1417e+06 2024-05-09 14:37:50,902 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.126939 Performance: 53.007 ns/day 0.453 hours/ns 3.068 steps/s 2024-05-09 14:38:36,576 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 90.146 -23791 9880.1 -33671 -33671 -0.00057146 -0.00045717 -0.00053336 1.1419e+06 2024-05-09 14:39:00,923 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.127661 Performance: 52.995 ns/day 0.453 hours/ns 3.067 steps/s 2024-05-09 14:39:51,220 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 89.776 -23836 9839.5 -33676 -33676 -0.00045717 -0.00051431 -0.00047622 1.1422e+06 2024-05-09 14:40:05,627 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.127522 Performance: 52.984 ns/day 0.453 hours/ns 3.066 steps/s 2024-05-09 14:41:28,445 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 89.876 -23896 9850.5 -33747 -33747 -0.00050479 -0.00062384 -0.00034288 1.1424e+06 2024-05-09 14:41:43,580 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.127773 Performance: 52.963 ns/day 0.453 hours/ns 3.065 steps/s 2024-05-09 14:43:24,820 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 89.617 -23796 9822.2 -33618 -33618 -0.00045717 -0.00043812 -0.00017144 1.1426e+06 2024-05-09 14:43:46,158 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.135028 Performance: 52.933 ns/day 0.453 hours/ns 3.063 steps/s 2024-05-09 14:44:28,789 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 90.172 -23950 9882.9 -33833 -33833 -0.00058099 -4.286e-05 -0.00046669 1.1428e+06 2024-05-09 14:44:47,319 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.128539 Performance: 52.923 ns/day 0.453 hours/ns 3.063 steps/s 2024-05-09 14:45:41,888 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 89.804 -24130 9842.6 -33973 -33973 -0.00055241 -0.00029049 -0.00065718 1.143e+06 2024-05-09 14:45:58,434 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.128132 Performance: 52.911 ns/day 0.454 hours/ns 3.062 steps/s 2024-05-09 14:46:49,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 89.955 -23994 9859.2 -33853 -33853 -0.00045717 -0.00040002 -4.7622e-05 1.1433e+06 2024-05-09 14:47:02,208 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.127023 Performance: 52.900 ns/day 0.454 hours/ns 3.061 steps/s 2024-05-09 14:48:15,160 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 90.95 -23742 9968.2 -33710 -33710 -0.00053336 -0.00049527 -0.00051431 1.1435e+06 2024-05-09 14:48:29,825 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.214358 Performance: 52.882 ns/day 0.454 hours/ns 3.060 steps/s 2024-05-09 14:49:14,009 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 88.634 -24080 9714.3 -33795 -33795 -0.00045717 -0.00033335 -0.00026668 1.1438e+06 2024-05-09 14:49:34,259 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.127585 Performance: 52.872 ns/day 0.454 hours/ns 3.060 steps/s 2024-05-09 14:50:00,538 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 88.437 -24024 9692.9 -33717 -33717 -0.0007429 -0.00034288 -0.00040002 1.144e+06 2024-05-09 14:50:35,197 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.129526 Performance: 52.863 ns/day 0.454 hours/ns 3.059 steps/s 2024-05-09 14:51:49,463 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 90.186 -23858 9884.5 -33743 -33743 -0.00043812 -0.00051431 -0.0007429 1.1442e+06 2024-05-09 14:52:03,725 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.128377 Performance: 52.844 ns/day 0.454 hours/ns 3.058 steps/s 2024-05-09 14:52:40,653 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 91.612 -23618 10041 -33659 -33659 -0.00057146 -0.00017144 -0.00051431 1.1445e+06 2024-05-09 14:52:54,050 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.155491 Performance: 52.838 ns/day 0.454 hours/ns 3.058 steps/s 2024-05-09 14:53:57,431 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 90.126 -23746 9877.9 -33623 -33623 -0.00054289 -0.0004286 -0.00050479 1.1447e+06 2024-05-09 14:54:10,938 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.126395 Performance: 52.824 ns/day 0.454 hours/ns 3.057 steps/s 2024-05-09 14:54:56,358 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 88.698 -23810 9721.4 -33532 -33532 -0.00041907 -0.00017144 -0.00045241 1.1449e+06 2024-05-09 14:55:17,413 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.128579 Performance: 52.813 ns/day 0.454 hours/ns 3.056 steps/s 2024-05-09 14:56:02,535 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 89.704 -23992 9831.6 -33824 -33824 -0.00038097 -0.0001381 -0.00030478 1.1451e+06 2024-05-09 14:56:27,428 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.129020 Performance: 52.800 ns/day 0.455 hours/ns 3.056 steps/s 2024-05-09 14:57:35,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 89.059 -24294 9760.9 -34055 -34055 -0.00036193 -0.00057146 -0.00030478 1.1453e+06 2024-05-09 14:57:51,685 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.127772 Performance: 52.784 ns/day 0.455 hours/ns 3.055 steps/s 2024-05-09 14:59:04,463 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 89.045 -24063 9759.4 -33823 -33823 -0.00059051 -0.00032383 -0.00015239 1.1456e+06 2024-05-09 14:59:18,019 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.128199 Performance: 52.766 ns/day 0.455 hours/ns 3.054 steps/s 2024-05-09 15:00:15,680 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 89.542 -24158 9813.9 -33972 -33972 -0.00049527 -0.00049527 -0.00019049 1.1458e+06 2024-05-09 15:01:03,463 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.128624 Performance: 52.742 ns/day 0.455 hours/ns 3.052 steps/s 2024-05-09 15:02:08,774 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 89.946 -23887 9858.2 -33745 -33745 -0.00032383 -0.00047622 -0.00034288 1.1461e+06 2024-05-09 15:02:34,166 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.128122 Performance: 52.723 ns/day 0.455 hours/ns 3.051 steps/s 2024-05-09 15:03:50,257 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 91.003 -23822 9974.1 -33796 -33796 -0.00045717 -0.0003905 -0.00022858 1.1463e+06 2024-05-09 15:04:05,957 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.127518 Performance: 52.704 ns/day 0.455 hours/ns 3.050 steps/s 2024-05-09 15:04:44,067 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 89.222 -23911 9778.9 -33690 -33690 -0.00068575 -0.00045717 -0.00060956 1.1465e+06 2024-05-09 15:04:57,192 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.126742 Performance: 52.698 ns/day 0.455 hours/ns 3.050 steps/s 2024-05-09 15:05:59,063 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 90.473 -23995 9915.9 -33911 -33911 -0.00064766 -0.00030478 -0.00065718 1.1468e+06 2024-05-09 15:06:14,953 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.129372 Performance: 52.683 ns/day 0.456 hours/ns 3.049 steps/s 2024-05-09 15:07:02,501 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 89.576 -23791 9817.6 -33608 -33608 -0.00083814 -0.00038097 -0.00060956 1.1471e+06 2024-05-09 15:07:17,214 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.128912 Performance: 52.674 ns/day 0.456 hours/ns 3.048 steps/s 2024-05-09 15:08:18,682 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 91.075 -23803 9982 -33785 -33785 -0.00034288 -0.0004286 -0.00055241 1.1473e+06 2024-05-09 15:08:34,479 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.128516 Performance: 52.659 ns/day 0.456 hours/ns 3.047 steps/s 2024-05-09 15:09:11,250 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 91.093 -23715 9983.9 -33699 -33699 -0.00041907 -0.00038097 -0.00076195 1.1475e+06 2024-05-09 15:09:28,857 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.130833 Performance: 52.652 ns/day 0.456 hours/ns 3.047 steps/s 2024-05-09 15:10:20,868 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 90.902 -23865 9962.9 -33828 -33828 -0.00013334 -0.00053336 -0.00038097 1.1477e+06 2024-05-09 15:10:34,748 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.127310 Performance: 52.641 ns/day 0.456 hours/ns 3.046 steps/s 2024-05-09 15:11:19,555 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 89.726 -24152 9834.1 -33986 -33986 -0.00060956 -0.00057146 -0.00045717 1.148e+06 2024-05-09 15:11:33,863 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.127733 Performance: 52.633 ns/day 0.456 hours/ns 3.046 steps/s 2024-05-09 15:12:26,602 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 89.94 -24026 9857.5 -33883 -33883 -0.00038097 -0.00034288 -0.00040002 1.1482e+06 2024-05-09 15:12:42,950 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.129088 Performance: 52.621 ns/day 0.456 hours/ns 3.045 steps/s 2024-05-09 15:13:18,641 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 91.279 -23757 10004 -33761 -33761 -0.00057146 -0.00034288 -7.6195e-05 1.1484e+06 2024-05-09 15:13:38,703 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.128007 Performance: 52.613 ns/day 0.456 hours/ns 3.045 steps/s 2024-05-09 15:14:27,024 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 89.88 -23858 9850.9 -33709 -33709 -0.00043812 3.8097e-05 -0.0004286 1.1487e+06 2024-05-09 15:14:40,841 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.131159 Performance: 52.604 ns/day 0.456 hours/ns 3.044 steps/s 2024-05-09 15:15:35,560 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 89.335 -24112 9791.2 -33903 -33903 -0.00030478 -0.0004286 -0.00041907 1.1489e+06 2024-05-09 15:15:50,413 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.128011 Performance: 52.592 ns/day 0.456 hours/ns 3.044 steps/s 2024-05-09 15:17:05,659 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 90.637 -23748 9933.9 -33682 -33682 -0.00049527 -0.00034764 -0.00060956 1.1492e+06 2024-05-09 15:17:19,335 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.127505 Performance: 52.574 ns/day 0.457 hours/ns 3.042 steps/s 2024-05-09 15:18:25,962 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 88.778 -24057 9730.2 -33787 -33787 -0.00024763 -0.0007429 -7.6195e-05 1.1494e+06 2024-05-09 15:18:39,451 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.127786 Performance: 52.558 ns/day 0.457 hours/ns 3.042 steps/s 2024-05-09 15:20:02,494 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 89.663 -24023 9827.1 -33850 -33850 -0.00045717 -0.0003905 -0.00051431 1.1496e+06 2024-05-09 15:20:17,603 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.127098 Performance: 52.537 ns/day 0.457 hours/ns 3.040 steps/s 2024-05-09 15:20:57,701 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 88.922 -24099 9746 -33845 -33845 -0.00045717 -0.0003143 -0.00053336 1.1499e+06 2024-05-09 15:21:29,228 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.127908 Performance: 52.525 ns/day 0.457 hours/ns 3.040 steps/s 2024-05-09 15:22:20,379 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 91.138 -23836 9988.9 -33825 -33825 -0.0003524 -0.00041907 -0.00034288 1.1501e+06 2024-05-09 15:22:36,108 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.129089 Performance: 52.514 ns/day 0.457 hours/ns 3.039 steps/s 2024-05-09 15:23:30,588 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 90.024 -23741 9866.8 -33608 -33608 -0.0003143 -0.00032383 -0.00089529 1.1504e+06 2024-05-09 15:23:44,158 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.129557 Performance: 52.502 ns/day 0.457 hours/ns 3.038 steps/s 2024-05-09 15:25:25,146 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 89.554 -23766 9815.2 -33581 -33581 -0.00041907 -0.00015239 -0.00015239 1.1506e+06 2024-05-09 15:25:38,941 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.128589 Performance: 52.476 ns/day 0.457 hours/ns 3.037 steps/s 2024-05-09 15:26:12,856 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 88.717 -24075 9723.5 -33799 -33799 -0.00026668 -0.00059051 -0.00060956 1.1508e+06 2024-05-09 15:26:26,937 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.127283 Performance: 52.471 ns/day 0.457 hours/ns 3.037 steps/s 2024-05-09 15:27:03,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 90.874 -23729 9959.9 -33689 -33689 -0.00055241 -0.00045717 -0.00055241 1.151e+06 2024-05-09 15:27:17,343 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.128235 Performance: 52.465 ns/day 0.457 hours/ns 3.036 steps/s 2024-05-09 15:27:51,760 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 91.074 -23874 9981.8 -33856 -33856 -0.00038097 -0.00076195 -0.00080005 1.1513e+06 2024-05-09 15:28:17,159 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.126418 Performance: 52.457 ns/day 0.458 hours/ns 3.036 steps/s 2024-05-09 15:28:57,576 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 89.374 -24146 9795.5 -33942 -33942 -0.00034288 -0.00044764 -0.00041907 1.1515e+06 2024-05-09 15:29:12,870 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.126940 Performance: 52.449 ns/day 0.458 hours/ns 3.035 steps/s 2024-05-09 15:29:55,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 89.969 -23824 9860.7 -33684 -33684 -0.00036193 -0.00049527 -0.00041907 1.1518e+06 2024-05-09 15:30:08,491 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.186793 Performance: 52.442 ns/day 0.458 hours/ns 3.035 steps/s 2024-05-09 15:30:53,855 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 89.708 -24171 9832.1 -34003 -34003 -0.00044764 -0.00057146 -0.00041907 1.152e+06 2024-05-09 15:31:08,088 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.126273 Performance: 52.434 ns/day 0.458 hours/ns 3.034 steps/s 2024-05-09 15:31:57,795 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 90.199 -23552 9886 -33438 -33438 -3.8097e-05 -0.00043812 -0.00071433 1.1522e+06 2024-05-09 15:32:12,465 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.127181 Performance: 52.423 ns/day 0.458 hours/ns 3.034 steps/s 2024-05-09 15:33:08,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 88.801 -23991 9732.7 -33724 -33724 -0.00049527 -0.00022858 -0.00062861 1.1524e+06 2024-05-09 15:33:50,405 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.127752 Performance: 52.403 ns/day 0.458 hours/ns 3.033 steps/s 2024-05-09 15:34:37,164 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 89.404 -24027 9798.7 -33826 -33826 -0.00041907 -0.00022858 -0.00045717 1.1527e+06 2024-05-09 15:34:50,128 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.128002 Performance: 52.394 ns/day 0.458 hours/ns 3.032 steps/s 2024-05-09 15:36:01,155 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 92.074 -23717 10091 -33809 -33809 -0.00046193 -0.00037145 -0.00068575 1.1529e+06 2024-05-09 15:36:15,139 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.127820 Performance: 52.377 ns/day 0.458 hours/ns 3.031 steps/s 2024-05-09 15:37:59,367 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 90.283 -23774 9895.2 -33669 -33669 -0.00059051 -0.00041907 -0.00046669 1.1531e+06 2024-05-09 15:38:21,962 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.127652 Performance: 52.347 ns/day 0.458 hours/ns 3.029 steps/s 2024-05-09 15:39:34,709 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 89.709 -23958 9832.2 -33790 -33790 -0.00026668 -0.00051431 -0.00038097 1.1533e+06 2024-05-09 15:39:57,649 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.127942 Performance: 52.327 ns/day 0.459 hours/ns 3.028 steps/s 2024-05-09 15:41:31,078 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 89.291 -23888 9786.4 -33674 -33674 -0.00019049 -0.00062861 -0.00030478 1.1536e+06 2024-05-09 15:41:44,963 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.216517 Performance: 52.303 ns/day 0.459 hours/ns 3.027 steps/s 2024-05-09 15:43:30,629 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 90.023 -24031 9866.7 -33898 -33898 -7.6195e-05 -0.00030478 -0.00032383 1.1538e+06 2024-05-09 15:43:55,202 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.129982 Performance: 52.272 ns/day 0.459 hours/ns 3.025 steps/s 2024-05-09 15:45:09,688 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 90.251 -23901 9891.6 -33793 -33793 -5.7146e-05 -0.00041907 -0.00062861 1.154e+06 2024-05-09 15:45:33,151 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.127601 Performance: 52.251 ns/day 0.459 hours/ns 3.024 steps/s 2024-05-09 15:47:02,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 89.113 -24000 9766.8 -33767 -33767 -0.00045717 -0.00032383 -0.00057146 1.1542e+06 2024-05-09 15:47:15,966 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.127006 Performance: 52.229 ns/day 0.460 hours/ns 3.023 steps/s 2024-05-09 15:49:01,248 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 90.66 -23888 9936.4 -33824 -33824 -0.0003143 -0.00043812 -0.00030478 1.1545e+06 2024-05-09 15:49:23,300 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.131751 Performance: 52.199 ns/day 0.460 hours/ns 3.021 steps/s 2024-05-09 15:50:54,724 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 91.172 -24001 9992.6 -33993 -33993 -0.00015239 -0.00060956 -0.00030478 1.1547e+06 2024-05-09 15:51:10,343 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.127294 Performance: 52.176 ns/day 0.460 hours/ns 3.019 steps/s 2024-05-09 15:52:24,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 89.695 -23869 9830.7 -33700 -33700 -0.00083814 -0.0006667 -0.00010477 1.155e+06 2024-05-09 15:52:40,001 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.127536 Performance: 52.158 ns/day 0.460 hours/ns 3.018 steps/s 2024-05-09 15:54:15,271 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 91.655 -23959 10046 -34005 -34005 -0.00024763 -0.00052384 -0.00061908 1.1552e+06 2024-05-09 15:54:29,375 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.128171 Performance: 52.133 ns/day 0.460 hours/ns 3.017 steps/s 2024-05-09 15:55:27,180 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 90.853 -23814 9957.6 -33772 -33772 -0.00030478 -0.00018572 -0.00045717 1.1555e+06 2024-05-09 15:55:40,687 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.129347 Performance: 52.121 ns/day 0.460 hours/ns 3.016 steps/s 2024-05-09 15:57:02,191 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 89.415 -23988 9800 -33788 -33788 -0.00026668 -0.00064766 -0.00010477 1.1557e+06 2024-05-09 15:57:37,839 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.126867 Performance: 52.095 ns/day 0.461 hours/ns 3.015 steps/s 2024-05-09 15:59:31,753 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 90.691 -23841 9939.9 -33781 -33781 -0.00038097 -0.00030478 -0.00055241 1.1559e+06 2024-05-09 15:59:47,332 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.162455 Performance: 52.064 ns/day 0.461 hours/ns 3.013 steps/s 2024-05-09 16:01:25,657 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 90.695 -23784 9940.3 -33724 -33724 -0.00049527 -0.00041907 -0.00051431 1.1561e+06 2024-05-09 16:01:40,730 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.126734 Performance: 52.039 ns/day 0.461 hours/ns 3.012 steps/s 2024-05-09 16:02:55,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 90.048 -23863 9869.4 -33733 -33733 -0.00045717 -0.00045717 -0.00068575 1.1563e+06 2024-05-09 16:03:10,913 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.127032 Performance: 52.021 ns/day 0.461 hours/ns 3.010 steps/s 2024-05-09 16:03:41,634 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 88.92 -23995 9745.8 -33741 -33741 -0.00019049 -0.00034288 -0.00047622 1.1566e+06 2024-05-09 16:04:03,075 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.127377 Performance: 52.015 ns/day 0.461 hours/ns 3.010 steps/s 2024-05-09 16:06:35,309 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 90.196 -23877 9885.6 -33762 -33762 -0.00026668 -0.00045717 -0.00054289 1.1568e+06 2024-05-09 16:06:54,633 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.129283 Performance: 51.971 ns/day 0.462 hours/ns 3.008 steps/s 2024-05-09 16:08:58,093 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 89.941 -24052 9857.7 -33910 -33910 -0.00041907 -0.00027621 -0.00028573 1.157e+06 2024-05-09 16:09:14,801 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.127040 Performance: 51.938 ns/day 0.462 hours/ns 3.006 steps/s 2024-05-09 16:11:17,784 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 89.954 -23951 9859.1 -33810 -33810 -0.0004286 -0.00034288 -0.00047622 1.1573e+06 2024-05-09 16:11:38,579 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.128321 Performance: 51.903 ns/day 0.462 hours/ns 3.004 steps/s 2024-05-09 16:13:45,262 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 89.925 -23734 9855.9 -33589 -33589 -0.00034288 -0.00020954 -0.00081909 1.1575e+06 2024-05-09 16:13:59,712 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.128235 Performance: 51.869 ns/day 0.463 hours/ns 3.002 steps/s 2024-05-09 16:16:11,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 89.811 -24091 9843.4 -33935 -33935 -0.00059051 -0.00034288 -0.00030478 1.1577e+06 2024-05-09 16:16:29,740 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.127415 Performance: 51.833 ns/day 0.463 hours/ns 3.000 steps/s 2024-05-09 16:17:49,168 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 91.103 -23752 9985.1 -33737 -33737 -0.00072385 -0.00064766 -0.00049527 1.158e+06 2024-05-09 16:18:08,335 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.127733 Performance: 51.812 ns/day 0.463 hours/ns 2.998 steps/s 2024-05-09 16:19:09,441 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 89.549 -23942 9814.7 -33757 -33757 0.00015239 -0.00040002 -0.00062861 1.1582e+06 2024-05-09 16:19:23,172 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.131282 Performance: 51.799 ns/day 0.463 hours/ns 2.998 steps/s 2024-05-09 16:20:28,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 90.932 -23911 9966.3 -33877 -33877 -0.00068575 -0.00087624 -0.00062861 1.1585e+06 2024-05-09 16:20:56,211 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.127903 Performance: 51.780 ns/day 0.463 hours/ns 2.997 steps/s 2024-05-09 16:21:55,882 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 90.042 -23864 9868.7 -33733 -33733 -0.00028573 -0.00043812 -0.00076195 1.1587e+06 2024-05-09 16:22:14,016 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.127122 Performance: 51.767 ns/day 0.464 hours/ns 2.996 steps/s 2024-05-09 16:23:27,449 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 90.023 -24044 9866.7 -33911 -33911 -0.00051431 -0.00050479 -0.00011429 1.159e+06 2024-05-09 16:23:42,333 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.141604 Performance: 51.749 ns/day 0.464 hours/ns 2.995 steps/s 2024-05-09 16:24:52,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 90.188 -23910 9884.7 -33795 -33795 -0.00038097 -0.00041907 -0.00072385 1.1592e+06 2024-05-09 16:25:45,107 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.127969 Performance: 51.722 ns/day 0.464 hours/ns 2.993 steps/s 2024-05-09 16:26:50,548 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 89.642 -24154 9824.9 -33978 -33978 -0.00057146 -0.00068575 -0.00034288 1.1594e+06 2024-05-09 16:27:03,989 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.128384 Performance: 51.707 ns/day 0.464 hours/ns 2.992 steps/s 2024-05-09 16:28:27,608 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 89.878 -23834 9850.8 -33684 -33684 -0.00046669 -0.00045717 -0.00040002 1.1597e+06 2024-05-09 16:28:41,936 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.127370 Performance: 51.687 ns/day 0.464 hours/ns 2.991 steps/s 2024-05-09 16:29:56,872 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 91.258 -23882 10002 -33884 -33884 -0.00072385 -0.00048574 -0.00064766 1.1599e+06 2024-05-09 16:30:12,025 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.141680 Performance: 51.670 ns/day 0.464 hours/ns 2.990 steps/s 2024-05-09 16:31:48,627 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 90.659 -23955 9936.3 -33892 -33892 -0.00034288 3.8097e-05 -0.00077147 1.1601e+06 2024-05-09 16:32:10,354 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.128110 Performance: 51.643 ns/day 0.465 hours/ns 2.989 steps/s 2024-05-09 16:34:10,661 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 89.89 -23799 9852 -33651 -33651 -0.00059051 -0.00057146 -0.00064766 1.1604e+06 2024-05-09 16:34:26,685 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.129141 Performance: 51.612 ns/day 0.465 hours/ns 2.987 steps/s 2024-05-09 16:35:48,525 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 89.003 -23875 9754.8 -33630 -33630 -0.00062861 -0.00057146 -0.00053336 1.1607e+06 2024-05-09 16:36:01,817 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.127461 Performance: 51.593 ns/day 0.465 hours/ns 2.986 steps/s 2024-05-09 16:37:10,374 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 90.374 -23765 9905.1 -33670 -33670 -0.00050955 -0.00053336 -0.00032383 1.1609e+06 2024-05-09 16:37:24,894 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.126985 Performance: 51.577 ns/day 0.465 hours/ns 2.985 steps/s 2024-05-09 16:37:58,977 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 89.492 -23903 9808.5 -33711 -33711 -0.00027621 -0.00047622 -0.00076195 1.1611e+06 2024-05-09 16:38:38,607 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.126789 Performance: 51.565 ns/day 0.465 hours/ns 2.984 steps/s 2024-05-09 16:40:34,702 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 90.596 -23715 9929.4 -33644 -33644 -0.00057146 -0.00053336 -0.00087624 1.1613e+06 2024-05-09 16:40:49,613 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.127589 Performance: 51.535 ns/day 0.466 hours/ns 2.982 steps/s 2024-05-09 16:42:21,628 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 89.831 -23972 9845.6 -33818 -33818 -0.00038097 -0.00049527 -0.00038097 1.1616e+06 2024-05-09 16:42:35,427 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.128442 Performance: 51.512 ns/day 0.466 hours/ns 2.981 steps/s 2024-05-09 16:43:58,184 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 91.06 -23771 9980.3 -33751 -33751 -8.5719e-05 -0.00029525 -0.00015239 1.1618e+06 2024-05-09 16:44:43,368 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.129073 Performance: 51.483 ns/day 0.466 hours/ns 2.979 steps/s 2024-05-09 16:46:35,192 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 89.565 -23939 9816.4 -33755 -33755 -0.00026668 -0.00053336 -0.00076195 1.1621e+06 2024-05-09 16:46:49,509 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.128863 Performance: 51.455 ns/day 0.466 hours/ns 2.978 steps/s 2024-05-09 16:48:23,924 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 89.415 -23942 9800 -33742 -33742 -9.0481e-05 -0.00054289 -0.00083814 1.1623e+06 2024-05-09 16:48:38,906 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.214337 Performance: 51.432 ns/day 0.467 hours/ns 2.976 steps/s 2024-05-09 16:50:29,442 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 90.141 -23920 9879.5 -33800 -33800 -0.00050479 -0.0007429 -0.0003143 1.1626e+06 2024-05-09 16:50:43,401 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.128078 Performance: 51.404 ns/day 0.467 hours/ns 2.975 steps/s 2024-05-09 16:53:12,096 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 89.997 -23653 9863.8 -33517 -33517 -0.0003905 -0.00045717 -0.00051431 1.1628e+06 2024-05-09 16:53:31,338 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.128444 Performance: 51.362 ns/day 0.467 hours/ns 2.972 steps/s 2024-05-09 16:55:31,921 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 90.279 -23796 9894.7 -33691 -33691 -0.00041907 -0.00060003 -0.00038097 1.163e+06 2024-05-09 16:55:52,872 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.128363 Performance: 51.329 ns/day 0.468 hours/ns 2.970 steps/s 2024-05-09 16:57:10,699 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 90.125 -23923 9877.8 -33801 -33801 -0.00045717 -0.00044764 -0.00026668 1.1632e+06 2024-05-09 16:57:26,078 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.127881 Performance: 51.311 ns/day 0.468 hours/ns 2.969 steps/s 2024-05-09 16:59:06,633 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 90.283 -23818 9895.2 -33713 -33713 -0.00036193 -0.00041907 -0.00038097 1.1635e+06 2024-05-09 16:59:24,673 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.128440 Performance: 51.285 ns/day 0.468 hours/ns 2.968 steps/s 2024-05-09 17:02:26,623 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 91.228 -23889 9998.7 -33888 -33888 -0.00047622 -0.00041907 -0.00015239 1.1637e+06 2024-05-09 17:02:49,789 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.126856 Performance: 51.233 ns/day 0.468 hours/ns 2.965 steps/s 2024-05-09 17:03:49,751 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 90.396 -23844 9907.5 -33752 -33752 -0.00047622 -0.00034288 -0.00091434 1.1639e+06 2024-05-09 17:04:35,382 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.127448 Performance: 51.211 ns/day 0.469 hours/ns 2.964 steps/s 2024-05-09 17:06:08,334 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 89.912 -23776 9854.5 -33630 -33630 -0.00038097 -0.00017144 -0.00047622 1.1642e+06 2024-05-09 17:06:23,411 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.129388 Performance: 51.189 ns/day 0.469 hours/ns 2.962 steps/s 2024-05-09 17:08:36,406 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 89.972 -23714 9861.1 -33575 -33575 -0.00030478 -0.00028573 -0.00040002 1.1644e+06 2024-05-09 17:08:51,493 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.127140 Performance: 51.154 ns/day 0.469 hours/ns 2.960 steps/s 2024-05-09 17:11:13,629 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 90.543 -23931 9923.7 -33855 -33855 -0.00041907 -0.00034288 -0.00083814 1.1646e+06 2024-05-09 17:11:28,723 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.127070 Performance: 51.117 ns/day 0.470 hours/ns 2.958 steps/s 2024-05-09 17:13:39,185 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 91.13 -23767 9988 -33755 -33755 -0.00045717 -0.00057146 -0.00064766 1.1649e+06 2024-05-09 17:13:52,986 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.126984 Performance: 51.083 ns/day 0.470 hours/ns 2.956 steps/s 2024-05-09 17:15:14,338 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 90.077 -23906 9872.5 -33779 -33779 -0.00034288 -0.00045717 -0.0007429 1.1651e+06 2024-05-09 17:15:50,985 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.126697 Performance: 51.058 ns/day 0.470 hours/ns 2.955 steps/s 2024-05-09 17:16:59,207 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 89.537 -24230 9813.3 -34043 -34043 -0.00060956 -0.00047622 -0.00014287 1.1653e+06 2024-05-09 17:17:18,230 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.126703 Performance: 51.042 ns/day 0.470 hours/ns 2.954 steps/s 2024-05-09 17:19:02,565 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 90.031 -23938 9867.5 -33806 -33806 -0.00032383 -0.00034288 -0.00064766 1.1656e+06 2024-05-09 17:19:24,919 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.150878 Performance: 51.014 ns/day 0.470 hours/ns 2.952 steps/s 2024-05-09 17:20:24,908 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 90.072 -24055 9872 -33927 -33927 -0.00030478 -0.00017144 -0.00030478 1.1658e+06 2024-05-09 17:20:39,536 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.128783 Performance: 51.001 ns/day 0.471 hours/ns 2.951 steps/s 2024-05-09 17:22:19,825 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 90.181 -23921 9883.9 -33805 -33805 -0.0003143 -0.00055241 -0.00026668 1.1661e+06 2024-05-09 17:22:26,787 INFO [main.py:1449]
{rank 0/64} Elapsed time: 1 days 23:05:41.434995 Setup time: 00:00:26.839009 MD loop time: 1 days 23:05:14.595986